#METABOLOMICS WORKBENCH bhoffmann18_20230626_900004 DATATRACK_ID:4119 STUDY_ID:ST002761 ANALYSIS_ID:AN004489 PROJECT_ID:PR001719
VERSION 1
CREATED_ON June 26, 2023, 9:41 am
#PROJECT
PR:PROJECT_TITLE SD Rat Metabolomics in Response to Salt
PR:PROJECT_TYPE Untargeted Four-Mode Metabolomics
PR:PROJECT_SUMMARY This study analyzed the effects of a high salt (HS; 4.0% NaCl) diet upon the
PR:PROJECT_SUMMARY kidney, arterial plasma, and renal venous plasma metabolomic profiles of normal
PR:PROJECT_SUMMARY Sprague-Dawley rats.
PR:INSTITUTE Medical College of Wisconsin
PR:DEPARTMENT Physiology
PR:LABORATORY Dr. Allen W. Cowley
PR:LAST_NAME Cowley
PR:FIRST_NAME Allen
PR:ADDRESS 8701 W. Watertown Plank Rd, Milwaukee, WI 53226
PR:EMAIL cowley@mcw.edu
PR:PHONE 414-955-8277
PR:FUNDING_SOURCE NHLBI
PR:CONTRIBUTORS Satoshi Shimada, Brian R. Hoffmann, Chun Yang, Theresa Kurth, Andrew S. Greene,
PR:CONTRIBUTORS Mingyu Liang, Ranjan K. Dash, Allen W. Cowley Jr
#STUDY
ST:STUDY_TITLE Metabolic responses of normal rat kidneys to a high salt intake (Urine)
ST:STUDY_TYPE Time-course metabolomics experiment
ST:STUDY_SUMMARY In this study, novel methods were developed which allowed continuous (24/7)
ST:STUDY_SUMMARY measurement of arterial blood pressure and renal blood flow in freely moving
ST:STUDY_SUMMARY rats and the intermittent collection of arterial and renal venous blood to
ST:STUDY_SUMMARY estimate kidney metabolic fluxes of O2 and metabolites. Specifically, the study
ST:STUDY_SUMMARY determined the effects of a high salt (HS; 4.0% NaCl) diet upon whole kidney O2
ST:STUDY_SUMMARY consumption and arterial and renal venous plasma metabolomic profiles of normal
ST:STUDY_SUMMARY Sprague-Dawley rats. A separate group of rats was studied to determine changes
ST:STUDY_SUMMARY in the cortex and outer medulla tissue metabolomic profiles before and following
ST:STUDY_SUMMARY the switch from a 0.4% to 4.0% NaCl diet.
ST:INSTITUTE Medical College of Wisconsin
ST:DEPARTMENT Physiology
ST:LABORATORY Dr. Allen W. Cowley
ST:LAST_NAME Cowley
ST:FIRST_NAME Allen
ST:ADDRESS 8701 W. Watertown Plank Rd, Milwaukee, WI 53226
ST:EMAIL cowley@mcw.edu
ST:PHONE 4149558277
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Rattus norvegicus
SU:TAXONOMY_ID 10116
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_1 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_2 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_3 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_3_20220108145336 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3_20220108145336; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_1 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_2 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_3 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_4 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_8_33-417-LS-U_C18pos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_8_33-417-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_8_33-417-LS-U_C18pos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_8_33-417-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_14_81-463-LS-U_C18pos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_14_81-463-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_14_81-463-LS-U_C18pos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_14_81-463-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_4_45-421-LS-U_C18pos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_4_45-421-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_4_45-421-LS-U_C18pos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_4_45-421-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_18_69-434-LS-U_C18pos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_18_69-434-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_18_69-434-LS-U_C18pos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_18_69-434-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_20_57-429-LS-U_C18pos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_20_57-429-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_20_57-429-LS-U_C18pos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_20_57-429-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Blank_Cowley3_Urine__C18pos_4 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine__C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211017_Blank_Cowley3_Urine_C18pos_1 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211017_Blank_Cowley3_Urine_C18pos_1_20211019124836 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_1_20211019124836; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211017_Blank_Cowley3_Urine_C18pos_2 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211017_Blank_Cowley3_Urine_C18pos_3 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_QC-UrinePool_C18pos_10uL_1 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_QC-UrinePool_C18pos_10uL_1_20211019135048 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_1_20211019135048; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_QC-UrinePool_C18pos_10uL_2 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_QC-UrinePool_C18pos_10uL_3 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_QC-UrinePool_C18pos_10uL_4 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_1 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_2 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_3 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_3_20220109231151 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_3_20220109231151; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_1 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_2 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_3 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_4 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_1_81-463-LS-U_C18neg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_1_81-463-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_1_81-463-LS-U_C18neg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_1_81-463-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_8_33-417-LS-U_C18neg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_8_33-417-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_8_33-417-LS-U_C18neg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_8_33-417-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_13_57-429-LS-U_C18neg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_13_57-429-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_13_57-429-LS-U_C18neg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_13_57-429-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_19_45-421-LS-U_C18neg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_19_45-421-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_19_45-421-LS-U_C18neg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_19_45-421-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_20_69-434-LS-U_C18neg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_20_69-434-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_20_69-434-LS-U_C18neg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_20_69-434-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Blank_Cowley3_Urine_C18neg_1 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211015_Blank_Cowley3_Urine_C18neg_1_20211017173609 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_1_20211017173609; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211015_Blank_Cowley3_Urine_C18neg_2 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211015_Blank_Cowley3_Urine_C18neg_3 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211015_Blank_Cowley3_Urine_C18neg_4 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_QC-UrinePool_C18neg_10uL_1 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_QC-UrinePool_C18neg_10uL_1_20211017183821 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_1_20211017183821; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_QC-UrinePool_C18neg_10uL_2 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_QC-UrinePool_C18neg_10uL_3 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_QC-UrinePool_C18neg_10uL_4 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_1_20220114102319 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220114102319; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_2 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_3 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_4 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_1_20220116052940 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220116052940; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_2_20220116155333 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2_20220116155333; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_3_20220117004515 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3_20220117004515; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_4_20220117093703 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4_20220117093703; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Blank_Cowley3_Urine__HILICpos_4 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine__HILICpos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211025_Blank_Cowley3_Urine_HILICpos_1 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211025_Blank_Cowley3_Urine_HILICpos_1_20211027075355 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_1_20211027075355; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211025_Blank_Cowley3_Urine_HILICpos_2 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211025_Blank_Cowley3_Urine_HILICpos_3 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1_20211027085605 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1_20211027085605; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_2 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_3 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_4 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_1 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_2 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_3 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_4 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_1 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_2 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_3 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_4 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_20211102181055 Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_20211102181055; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_rep_20211102184214 Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_rep_20211102184214; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_20211102201612 Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_20211102201612; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_rep_20211102204731 Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_rep_20211102204731; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_20211102160537 Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_20211102160537; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_rep_20211102163657 Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_rep_20211102163657; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_20211102170815 Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_20211102170815; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_rep_20211102173934 Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_rep_20211102173934; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_20211102191334 Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_20211102191334; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_rep_20211102194453 Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_rep_20211102194453; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Blank_Cowley3_Urine_HILICneg_1_20211102132927 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_1_20211102132927; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211101_Blank_Cowley3_Urine_HILICneg_1_20211104054406 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_1_20211104054406; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211101_Blank_Cowley3_Urine_HILICneg_2 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211101_Blank_Cowley3_Urine_HILICneg_3 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211101_Blank_Cowley3_Urine_HILICneg_4 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211102143139 Treatment:n/a | Source:Urine Pool | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211102143139; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211104064619 Treatment:n/a | Source:Urine Pool | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211104064619; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_QC-UrinePool_HILICneg_10uL_2 Treatment:n/a | Source:Urine Pool | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_QC-UrinePool_HILICneg_10uL_3 Treatment:n/a | Source:Urine Pool | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_QC-UrinePool_HILICneg_10uL_4 Treatment:n/a | Source:Urine Pool | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_4; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
#COLLECTION
CO:COLLECTION_SUMMARY Plasma was collected through an arterial and renal venous catheter throughout
CO:COLLECTION_SUMMARY the study (200 µL of arterial and renal venous blood were sampled at the day 7,
CO:COLLECTION_SUMMARY 14, and 21). Overnight urine (18 hours) from the day before the blood draw was
CO:COLLECTION_SUMMARY collected on ice. The kidneys were collected either at 14 days of HS (HS14) or
CO:COLLECTION_SUMMARY 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected for
CO:COLLECTION_SUMMARY comparison. The collected kidneys (n=5 for each group for metabolomics) were
CO:COLLECTION_SUMMARY dissected to cortex and outer medulla and snap frozen with liquid nitrogen.
CO:COLLECTION_SUMMARY Plasma, urine and tissue were stored in -80°C until further analysis.
CO:SAMPLE_TYPE Urine
CO:STORAGE_CONDITIONS -80?
#TREATMENT
TR:TREATMENT_SUMMARY Rats (n=7, 10-11 weeks of age) were performed renal blood flow (RBF) probe
TR:TREATMENT_SUMMARY implantation and femoral arterial catheterization5. Briefly, rats were
TR:TREATMENT_SUMMARY anesthetized with isoflurane and arterial catheter was inserted. Following an
TR:TREATMENT_SUMMARY abdominal incision, RBF probe was implanted on left renal artery and the cable
TR:TREATMENT_SUMMARY was exposed at nape of the neck via the subcutaneous route. In addition to the
TR:TREATMENT_SUMMARY RBF probe implantation, renal venous catheter was inserted through the femoral
TR:TREATMENT_SUMMARY vein and placed in the left renal vein and secured to the luminal wall with 10-0
TR:TREATMENT_SUMMARY nylon. RBF and BP via arterial line were measured by conscious freely moving
TR:TREATMENT_SUMMARY rats and recorded on average of every minute for 24 h/day. After 7-10 days of
TR:TREATMENT_SUMMARY recovery period, 200 µL of arterial and renal venous blood were sampled and
TR:TREATMENT_SUMMARY that blood was replaced from donor rats before and following 7, 14 and 21 days
TR:TREATMENT_SUMMARY after the switch in diet from 0.4% (LS) to 4.0% (HS) salt diet (Dyets Inc,
TR:TREATMENT_SUMMARY Bethlehem, PA). Overnight urine (18 hours) from the day before the blood draw
TR:TREATMENT_SUMMARY was collected on ice. The kidneys were collected either at 14 days of HS (HS14)
TR:TREATMENT_SUMMARY or 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected
TR:TREATMENT_SUMMARY for comparison. The collected kidneys (n=5 for each group for metabolomics and
TR:TREATMENT_SUMMARY mRNAseq analysis) were dissected to cortex and outer medulla and snap frozen
TR:TREATMENT_SUMMARY with liquid nitrogen. Plasma, urine and tissue were stored in -80°C until
TR:TREATMENT_SUMMARY further analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Plasma/Urine Metabolite Extraction. Metabolites were extracted from 20 µL of
SP:SAMPLEPREP_SUMMARY plasma and 20 µL of urine from each SD rat in the study according to standard
SP:SAMPLEPREP_SUMMARY operating procedures in the Mass Spectrometry and Protein Chemistry Service at
SP:SAMPLEPREP_SUMMARY The Jackson Laboratory34. Metabolites were extracted using 500 µL of an ice
SP:SAMPLEPREP_SUMMARY cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O) buffer; the sample was
SP:SAMPLEPREP_SUMMARY part of the water fraction. Caffeine, 1-napthylamine, and 9-anthracene
SP:SAMPLEPREP_SUMMARY carboxylic acid were all added at 0.5 ng/ µL in the extraction buffer as
SP:SAMPLEPREP_SUMMARY internal standards. Each sample was then vortexed for 30 seconds on the highest
SP:SAMPLEPREP_SUMMARY setting, subject to one minute of mixing with the Tissue Lyser II in pre-chilled
SP:SAMPLEPREP_SUMMARY cassettes, and then sonicated at 30 Hz for 5 minutes of 30 seconds on 30 seconds
SP:SAMPLEPREP_SUMMARY off in an ice water bath. Samples were then placed in the -20°C freezer
SP:SAMPLEPREP_SUMMARY overnight (16 hours) for extraction. Following the extraction, samples were
SP:SAMPLEPREP_SUMMARY centrifuged at 21,000 x g at 4°C and supernatant from each metabolite extract
SP:SAMPLEPREP_SUMMARY was equally divided into five 2 mL microcentrifuge tubes. Each sample
SP:SAMPLEPREP_SUMMARY supernatant was divided into five equal volume aliquots, one for each of the
SP:SAMPLEPREP_SUMMARY four modes and the rest to create equal representation pools of all samples, one
SP:SAMPLEPREP_SUMMARY for each mode. Each aliquot was then dried down using a vacuum centrifuge for
SP:SAMPLEPREP_SUMMARY storage at -80°C until further use. Tissue Metabolite Extraction. Metabolites
SP:SAMPLEPREP_SUMMARY were extracted from 20 mg of kidney cortex and medulla from each SD rat in the
SP:SAMPLEPREP_SUMMARY study according to standard operating procedures in the Mass Spectrometry and
SP:SAMPLEPREP_SUMMARY Protein Chemistry Service at The Jackson Laboratory34 as described for the
SP:SAMPLEPREP_SUMMARY plasma and urine samples with slight modification. Metabolites were extracted
SP:SAMPLEPREP_SUMMARY using 1000 µL of an ice cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O)
SP:SAMPLEPREP_SUMMARY buffer containing internal standards as above per 20 mg of sample to ensure the
SP:SAMPLEPREP_SUMMARY extraction equivalents were normalized. Each sample had a 5 mm stainless steel
SP:SAMPLEPREP_SUMMARY bead added, then were pulverized in extraction buffer for two minutes
SP:SAMPLEPREP_SUMMARY usingTissue Lyser II. Samples were then placed in the -20°C freezer overnight
SP:SAMPLEPREP_SUMMARY (16 hours) for extraction and the supernatant was collected as with the
SP:SAMPLEPREP_SUMMARY urine/plasma samples. Each sample supernatant was divided into five equal volume
SP:SAMPLEPREP_SUMMARY aliquots, one for each of the four modes and the rest to create equal
SP:SAMPLEPREP_SUMMARY representation pools of all samples, one for each mode. Each aliquot was then
SP:SAMPLEPREP_SUMMARY dried down using a vacuum centrifuge for storage at -80°C until further use.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY This chromatography method was utilized for all HILIC positive polarity runs in
CH:CHROMATOGRAPHY_SUMMARY this study.
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 HILIC-Z (2.1 x 50 mm; 2.7 micron; #689775-924)
CH:SOLVENT_A 10 mM ammonium formate in H2O with 0.1% formic acid (Solvent A2)
CH:SOLVENT_B 90% ACN with 10 mM ammonium formate in H2O with 0.1% formic acid (Solvent B2)
CH:FLOW_GRADIENT 0-1 minutes at 2% A/98% B, 1-11 minutes from 2% A/98% B to 30% A/70% B, 11-12
CH:FLOW_GRADIENT minutes from 30% A/70% B to 40% A/60% B, 12-16 minutes from 40% A/60% B to 95%
CH:FLOW_GRADIENT A/5% B, was held at 95% A/5% B from 16-18 minutes, 18-20 minutes from 95% A/5% B
CH:FLOW_GRADIENT to 2% A/98% B, and was re-equilibrated from 20-25 minutes at 2% A/98% B
CH:FLOW_RATE 0.1 mL/minute
CH:COLUMN_TEMPERATURE 25C
CH:INTERNAL_STANDARD Caffeine, 1-napthylamine, and 9-anthracene carboxylic acid were all added at 0.5
CH:INTERNAL_STANDARD ng/ µL in the extraction buffer as internal standards
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:LABORATORY_NAME The Jackson Laboratory Mass Spectrometry and Protein Chemistry Lab
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS HILIC positive urine data: The tandem mass spectrometry RAW data files
MS:MS_COMMENTS (consisting of MS1 and MS2 spectra collected) were analyzed using Thermo
MS:MS_COMMENTS Compound Discoverer (v3.2.0.421). The MS1 and MS2 data was searched against the
MS:MS_COMMENTS Thermo mzCloud database, ChemSpider database, Metabolika Pathways, and mzLogic
MS:MS_COMMENTS predicted composition in the Compound Discoverer workflow.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Area
MS_METABOLITE_DATA_START
Samples 20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos 20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos_rep 20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos 20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos_rep 20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos 20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos_rep 20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos 20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos_rep 20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos 20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos_rep 20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos 20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos_rep 20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos 20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos_rep 20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos 20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos_rep 20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos 20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos_rep 20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos 20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos_rep 20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos 20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos_rep 20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos 20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos_rep 20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos 20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos_rep 20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos 20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos_rep 20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos 20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos_rep 20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos 20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos_rep 20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos 20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos_rep 20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos 20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos_rep 20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos 20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos_rep 20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos 20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos_rep 20211025_Blank_Cowley3_Urine__HILICpos_4 20211025_Blank_Cowley3_Urine_HILICpos_1 20211025_Blank_Cowley3_Urine_HILICpos_1_20211027075355 20211025_Blank_Cowley3_Urine_HILICpos_2 20211025_Blank_Cowley3_Urine_HILICpos_3 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1_20211027085605 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_2 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_3 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_4
Factors Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:n/a | Source:n/a | CF:Urine Treatment:n/a | Source:n/a | CF:Urine Treatment:n/a | Source:n/a | CF:Urine Treatment:n/a | Source:n/a | CF:Urine Treatment:n/a | Source:n/a | CF:Urine Treatment:Urine Pool | Source:Urine Pool | CF:Urine Treatment:Urine Pool | Source:Urine Pool | CF:Urine Treatment:Urine Pool | Source:Urine Pool | CF:Urine Treatment:Urine Pool | Source:Urine Pool | CF:Urine Treatment:Urine Pool | Source:Urine Pool | CF:Urine
Creatinine 28061299453 4406373998 47159574122 41624287365 41374091745 24887297620 50523763910 35191905176 42114561240 38112052652 52801386900 47283952699 64174305110 21671687885 48671250432 40765830972 39779401281 39895306534 42281093823 43027396000 40550407072 33408087762 45926867990 53690747618 49103375705 31759990707 52401363565 43345027829 51493011971 30999938803 79727777395 16053193149 94298906032 59819771684 77084962685 60860857200 81984672063 66079499045 87325663546 72265363265 64930946.65 14978144.09 88986694.88 41364192.14 10045607.52 41677084160 40590044295 40467753881 49266004796 43216154383
Benzoxazolone 5869727982 531120721.1 11017099666 9540433825 381137847.9 289708740.8 9094706296 8739443854 11781436021 9555777050 9433359898 8155579516 11836321014 3535785264 12701129215 7554032546 296508537.6 260746790 7522364571 6708466678 9310571855 7035774723 11316432614 8025012600 17873779170 10716029713 16949036213 12231959450 235641194.7 148548682.7 19967340858 3489221998 689552630.8 566950321.6 15136055271 12151289307 14670662952 12732594641 24073427923 19369802213 1961435.291 262535.052 2746703.929 460761.3791 2810178.303 5185088932 5476686385 5653606140 4759810983 5120893352
6-Methylnicotinamide 1026317556 77501491.76 2860086335 3283268168 13076029850 13980468517 496911818 459230806.3 768016779.7 684800145.2 388701822.9 1332646589 1346290517 436936875.4 703829389.3 1004232736 2855127137 4161582886 315082508.4 391563918.7 1011633125 1007778358 1675426572 791651657.2 546059748.1 1025162922 920411387.7 1266304937 1139634978 11186450389 2010859136 173543228.6 22579370228 15494665831 512824369.3 652991751.2 1223683216 1638162044 1897914731 1128837736 1301529.472 408088.7263 1913507.115 649919.9002 297074.9527 1343097334 2851328602 4480304456 3003071124 1537584623
Nudifloramide 5813060472 546402973.2 10887108745 9439713938 377070313.3 287477506 8995876595 8669286539 11667921783 9428986236 9335807649 8072771000 11701171632 3511853165 12556688191 7455335304 295001220.7 259725885.9 7440771340 6646632916 9199140862 6970621264 11187406460 7949645302 17698483886 10590407374 16756723304 12133194634 231960784.2 147212940.6 19737899618 3461605483 682604784.6 562102462.6 14977957037 12017856659 14489930107 12564109290 23738183570 19150990505 2028436.968 325006.7271 3034296.227 543407.8167 758782.3309 5130255682 5418143018 5594837989 4708139093 5069248809
Trimethylamine N-oxide 997659692.7 79914825.66 2696080111 1972701828 410295763.3 192491661.9 2488974472 2076616412 3571724297 976963122.5 1815733759 1378208362 2827656941 845642492.7 3147988901 1886284590 1742721829 1420326932 1999239131 1423137059 2024497725 1159022107 2722938448 1402874850 2967791907 1977868280 4503977547 3354170195 2032864193 1182891087 14928505130 1394848334 14493308129 9640900601 12315335833 9222157303 16878355360 13027604497 13657044934 10387859487 3560821.413 450456.8524 5201016.218 3096130.856 502113.6187 2691686668 2261436591 2163473096 2884401865 2916532702
N,N-Diethylethanolamine 6675633188 440306591 4886509562 5556763846 12286146001 8916345233 6343345481 5159652410 9991145914 5261087169 8315557221 7122768769 10482767700 3586652569 5169869385 3894988254 6248187384 5651237194 5948165472 5570843459 10285805295 6728974361 6276922402 4900612996 6307670765 10297900329 3294737971 2928799410 12556101977 10516400582 13091707216 1563152743 14198958003 10952478271 7797466118 6155221340 4049752307 3242652928 4140897258 3312158406 1347888.699 4836961.654 2624549.818 838877.0819 4720326.167 5062710210 5413873344 4331826983 4056787946 3661167404
Phenylacetylglycine 463613615.2 24353535.76 680194934.9 599152207.2 1920919515 1170294540 1206614822 1049983460 1564808929 1011381130 713399014.6 558740310.2 1814068820 616031608 310774708.9 313349296.3 1617185184 1314844439 1387173238 942642292.5 857566577 601533768.7 1723723209 1087235815 1429636985 940736338.4 699195125.2 728831589.4 1351355328 1002833412 6098511817 1131965546 7583703591 5314510132 3183818213 3187732303 5245653055 5043004397 6390519697 5301529680 458483.9448 356102.802 398249.5362 286935.8727 908473.2693 947764430.1 1026912247 934157470.2 914935242.9 788198374.9
Nitrosoheptamethyleneimine 479923561.6 13631293 1316172842 1142789382 2890256777 1864282472 1370102563 1168903580 2066810642 167198471 733173524.5 552418316.2 999820258.2 237802570.5 1833734392 1360662674 3188901355 2790855867 1322737230 855688285.3 649867829.6 428495680.4 1463984298 848871698.9 877050740 937775799.3 1524453057 1147460582 4746513206 2871933111 2898343267 298788872.9 5880603691 3989788448 3978210556 2880752851 2850168840 2440814214 3068562435 2326729577 2183796.026 1603927.474 2209843.837 174042.6178 1743844.775 874566297.1 908638786.9 956772394.4 1003201515 868132968.8
2,2'-Iminodipropan-1-ol 888581750.6 73639221.66 980469275.2 955613477.6 1841428848 900530194.1 1399776706 1297027747 2073323065 837959075.7 939685940 778298497 2135145530 728616995.6 1277125840 1022399088 1269452055 1025469780 1071934504 845154756.3 1575336357 1519210257 1207483912 781967924.6 791181822.3 1425777775 894784603.1 748862155.8 1918841595 954795504.2 4046588131 678737734.4 5305498397 3195274223 3575497103 2943918107 1667453004 1393533048 1568326562 1560463462 14338595.13 15879487.94 16180720.43 10845094.11 9174887.512 894010537.4 776260219.8 705280291.2 688518478.9 933192158.3
N-(tert-Butoxycarbonyl)-L-leucine 118487525.8 5101194.569 424729823.7 365131089.2 219423798.3 190194514.1 203948842.1 182269101 297114459 29830775.4 233445146.3 205853506.7 187954640.6 63163455.49 244122139.1 236832770.5 561888417.3 412112870.6 491278533.1 302964201.6 226698487.7 141109537.2 213012107.6 147062306.4 131966275 106313201.7 721059649.2 648991187.3 181184141.1 142992567.9 1329819017 148164374.9 2119651469 1603755206 1260388378 1103295164 5241665187 4216976458 777543942 671637959.1 839624.1655 1056187.322 1834066.949 815902.2745 54654.57494 828206919.3 859503115.3 651219718 509420348.3 715215443
Dipropylene glycol dimethyl ether 1182333668 302824430.7 1700941366 1451124514 650799612.2 511154675.7 735512885.6 645526304.4 1212840561 905975000.3 535009729.5 443029470 579997803.3 322279220.1 683180672.6 534295332.1 326600827.7 275999864.8 411364854.5 297055621.4 646816270 537795283.1 1596524069 1270582363 1791740803 1372037684 3822487615 3023725700 860601351.8 541895408.5 1805282952 415585138.4 1170227720 881557332.2 2523943738 1706414891 1650068671 1083269012 2144306150 1828487616 35287857.56 32797097.21 33147364.53 37321011.22 37640104.26 67792171.95 68432500.85 67178329.51 70721554.39 65908641.76
7-Methylguanine 743307174.7 129132147.8 1433601930 1223925215 956083866.2 725742012.9 992126818.5 862111434.6 1355560011 1815906848 1079146745 953803196.2 1034972785 457853180.8 1500315499 889133384.6 729670286.8 609489708.2 1095969359 883454936.3 1103938758 804293873.8 1226769471 879688101.2 883947650.4 906603385.5 1600743798 1168251249 1192420671 1034052344 3423129922 738890425.5 3151699143 2167945410 2110728132 1498802376 3135689405 2434404750 2993175338 2207248025 994801.2768 92034.8649 1100394.881 507057.1894 156481.4472 890813972.6 899449651.6 964802894.6 964977859.8 933808687.9
3-Amino-5-hydroxybenzoic acid 903293206.9 66306616.26 1619573003 1413654596 154442914.5 99401562.1 1345022728 1388734060 1826026610 1519709117 1403631166 1225125762 1709622192 583109341.6 1566116360 1255670728 147604202.4 123720876.4 1164704403 999468626.4 1326002052 1024414882 1662763414 1188719864 2439226977 1385403669 2311836544 1812776018 88578413.4 64536277.51 3056870315 515645140 258553631.1 175644365.7 2362026917 1877621059 2274078791 1996760469 3774171959 3124516200 526331.7876 110384.1256 978006.1399 315935.277 234305.1725 807809043.6 841059423.6 766893007.8 701789929.8 716442300.5
3-Methylcyclopentene 1079717731 90690190.64 2197961178 2118516690 1546223975 1363214559 1081151870 1040726348 1740375841 914238086.8 1526821669 1315413679 1546626560 671309008.2 1087595864 985627058.2 1054211131 882337767 2025971105 1564206499 2096508511 1668896333 1314029865 912919649.4 1691629167 1158524463 880594224.8 755633625.3 2428144418 1814536011 1935233327 368385389.5 3181242448 2389572013 2323322524 1896783968 829945900.8 693518968.4 1083390199 870100734.5 1214079.269 934442.8844 698845.9923 1033126.048 1848165.969 420041951.7 411237993.7 391915466 388705484.4 413890162.4
Cyclohexylamine 26754112.2 90812599.7 2191589267 2114612619 7687034.938 1365900673 1084902906 1047578422 1752265540 263293931.3 5145837.22 5677911.924 1548764466 670923565.7 1093048785 987998111.5 1058903812 885540137.4 2038794766 1571231374 2095476772 1672248113 1315403604 915522061.9 1700042343 1161352596 884462527.1 3625978.175 2443231203 70855369.02 7811917.208 368381676.1 3189111177 2393539668 2337884813 1903007639 834835185.4 6629692.438 16169783.62 879074907.7 1857930.022 1038438.516 2765885.354 232210.3531 1088627.792 419135104.4 415778326.2 392602735.2 391078161.1 2575399.953
Paracetamol 117280312.3 22852328.38 786793211.5 487155297.7 732204459.7 527862733.2 675402321.2 635232220.4 631203121.7 298560763.6 755418847.2 562325096.7 926558600.3 397257339.3 720132017.7 411079568.7 187081541.5 565681279.9 167263942.8 294440915.2 426188094.7 248716629.2 910518988.1 603058241.6 1135423691 984601394.3 906229716.6 691864034.8 821088171.4 522446716.3 2012951023 549660802.5 898918222.7 1342872876 733395209.4 850458545.9 734910814 1107211717 2553701980 3090613140 308860.5055 651838.6375 641151.2377 695528.8104 235487.0024 523463413.6 541033517.1 574365216.3 432923619.6 539171885.2
Prolylleucine 159971490.7 7010799.528 167374521.5 201778355.9 305820075.4 222156405.5 242680097.7 232781009.3 410714676.1 243998277.4 782332667.1 552475410.7 1336891238 286519239.6 715534597.3 463637321.1 1774306020 1379360655 1437558691 954304939 269215850.8 167308762.2 185886522.3 118704887.9 322934646.1 242667858.3 345846894.9 216635596.2 481169456.4 257808809.7 2111107239 127660980.7 2475384061 2051961350 974130447.2 758113662.8 3393690383 1597317749 1488780554 1080033951 290437.7624 207355.6996 391244.2429 183919.301 122624.3879 251056044.7 275441672.4 189127203 152648694.1 204233181.5
D-PANTOTHENIC ACID 360775787 14889574.59 906278188.4 825415478.7 594236703.5 368910843.6 866122826 692379022.5 848846692.6 393041993.7 606941121.6 488043832.3 1011676576 259538783.1 989056650.5 669959825.6 712060908.2 575180306.9 943847707.1 691999276.4 409330580.7 209897060.5 878126068.7 517708811.4 470285647.1 252969882.6 842007651.3 645472292.6 659794017.6 429648909.2 2505282801 294876281.5 582762449.8 374105526.7 1777658948 1453315699 1371199272 1064746409 1164412737 873448682.7 530985.7012 444570.9029 695607.5417 330740.3518 395563.3779 295991739.7 261435242.4 258190804 259752940.9 328402348.6
2-Oxindole 263638888.1 27005243.8 888985130 546809586.4 754729169 537869995 573756921.4 530108164.6 863603729.9 671333413.1 835606001.6 622904665 914062861.5 385780139.4 666664986.4 377319681.6 537506560.3 501312053.2 295850496.4 241520755.9 462486812.4 266415602.9 924025551.7 605815756.9 1113947411 569596090.6 829391431.5 623489358.3 419630957.8 431728649.5 2232339198 594780742.5 1661981975 1345975223 1764554337 1304439390 1721034783 1258379329 2114880366 1362051931 809541.3008 722803.3459 1152528.64 932544.2488 365906.9226 177415995.2 5006719.398 132017086.9 174154172.4 12409454.63
4-Guanidinobutyric acid 854556582 51642501.81 399920011.6 141668003 1026769056 627513872.2 935315943.4 633024010.4 1005159734 149277875.3 1241245932 843946335.5 1520510607 451117892.7 582798595.8 515254873.4 722598139.8 483403919.8 968118450.2 727868042.7 1200036359 718012240.3 790332593.7 523081256.4 649498473.6 536600857.4 510922217.3 373875425.6 1236829047 754991293.3 1879149769 226207725.7 2353559667 1691814509 1078964298 893342105.2 892497865 787847769 1404355896 1177904300 253596.6026 246972.2363 164691.4028 226158.3962 91283.47176 209694397.1 219076549.8 309142744.9 296959282.9 287739769.9
gaboxadol 10784808.46 671543.9879 5028422.599 4955845.358 2713122.777 1718086.707 26301218.65 22135163.78 15886536.67 7179628.644 10877835.61 9535661.853 20728459.49 6147580.524 9298137.329 6486108.498 2414199.473 2914871.44 15344198.68 10672100.33 14841641.92 7941126.265 150713743.5 96360769.82 38609274.96 25376736.24 8469022.575 7101910.497 2991042.13 3076351.085 47414552.03 9444710.081 42394503.46 31215027.13 92353624.28 59825959.22 53911576.95 43472596.02 2370702119 1726078688 86823.14819 71213.39409 116997.768 201378.753 79963.44537 26562601.28 26869028.36 26418650.98 27239744.93 25807932.04
D-Lactose monohydrate 446008712.4 21558779.74 529381635.3 337998486.2 276674249 194209728.9 270917177.1 246038030.5 393810403.9 240245978.6 492737578.2 353726128.1 190532214.1 61456023.06 167716906.2 168088360.5 253392980.9 189494598.7 179045945.7 119268035.1 411744220.2 223357356.4 182918591.1 163467311.5 136055668.3 123986897.6 107151856.3 82281197.94 479609138.1 253202979.8 819335181.6 81041938.05 409686135.4 288487595.6 596268966.1 433278147.8 550620070.3 374259143.3 532433114 446527869.6 2233845.771 1242967.097 3861051.866 1888927.414 790926.3354 1886500104 1726800317 1101801027 970111794.1 1572662227
clomazone 32563727.91 1437217.215 40837032.93 36270835.08 16943809.6 33321996.24 1285785.45 11518209.09 144242644 62033018.76 84289000.76 106855558.1 20921642.59 9779757.173 4557852.922 14914588.01 2952386.501 15190396.86 327943994.8 269700894.4 124367421.2 92480591.82 21197869.08 13472630.29 102891866.4 97616708.85 224996545.9 190669913.7 40466176.92 28497987.01 849478180.6 137323819 1801619003 1271832225 23978051.45 22882286.59 1836849985 1452473707 29824654.34 25036295.98 416920.9105 368823.6312 224954.3694 291282.8074 313839.411 85190591.51 84959798.28 86409398.29 65982338.54 80241029.27
Cytosine 512768661 35851772.39 1006947995 910086311 7025433.468 1692968.886 553734554 400218389.1 571242341.1 321320986.9 455254013.9 303077844.2 282663088.2 118979205.8 780797213.5 484014168 928944171 859611161.2 410841754.9 354064420.3 699647782.5 305518778.8 716132335.7 515583857.5 299974627.7 340615579.1 615437833.1 495600318.7 15896754.04 8982172.342 1794097485 151995766.1 438703402.5 240593449 787257296 657597413 972226712.1 696529399.4 1352196782 1273149431 346724.6151 160149.8084 344663.0746 180233.1416 167470.3364 1012117037 852262863.4 484278418.8 482387318.9 905253130.3
(1S,2R)-3-(4-Chlorophenyl)-3,5-cyclohexadiene-1,2-diol 10251136.13 568706.0549 15071351.39 13435065.34 16049998.61 15594758.46 965061.8715 782353.9353 136950012.8 59829181.41 60645666.29 83797888.23 1531736.505 685455.9862 3768062.196 3904629.508 2384706.442 2228009.267 338581350.3 271786342.9 101987105.6 87073238.73 1318211.679 950437.6022 91317602.58 84745776.92 212288406 178950308.7 31622531.07 22660784.17 757370950.5 120475619.4 1777126178 1223642894 2996925.35 2137621.867 1838497375 1456979013 3694721.906 2811120.31 375670.4268 284122.7036 191975.645 232139.5843 252857.044 83501784.78 81815168.3 83513576.14 63602357.65 82059489.88
3-Methylcrotonylglycine 301572239.8 33520623.19 341120635.5 305473133.9 41009103.75 25553194.63 418518362.7 376617384.5 497954107 221786636.3 285034407.8 245337567.1 400459301 164389197.8 421038492.4 391336244.4 37280272 33908261.35 478469185 408380076.9 318389338.1 249038812.2 550112553.4 327583083.9 418548075.1 318347038.7 402970103.9 366044587.7 40659224.46 23373209.59 1805542957 422200969.4 79683219.01 44241655.64 1302356200 1321739094 903672807.7 774785776.5 1341378282 1054426022 645825.5665 166665.1312 353039.5219 206878.7879 262293.2479 265476504.9 286008583.7 238685019.2 237867076.6 209289857.2
N-Methylhistamine 17347105.66 5009568.866 835510339.7 7945422.615 547312601.3 336549689.6 365106629 279078157.6 361902180.9 40820385.52 418932634 280647645 281884682.7 80457069.93 135143362.8 2044605.803 35281123.4 136597590.1 236364930.9 243146795.6 579510080.9 291259001.8 371872053.4 221685273.1 434020290.7 273803873 469895144.2 273741518.8 1053269645 391716157.5 498705371.4 34464566.84 475238143.8 262669926.7 135682961.6 99122974.9 454444796.8 290807382.4 615242152.4 385196175.1 693136.0252 31263.89374 738819.6631 34982.56892 603020.9936 618143611.1 1637250408 1801378582 1282722484 1818952055
3-Aminosalicylic acid 62392383.08 15450684.22 154144260.7 151669040.2 49166659.98 39863011.05 437917371.8 176193678.1 520505559.8 337814921 72505218.96 74055332.49 209785343.2 165051357.1 529132469.4 343597605.7 47678396.6 42889735.88 241127497 150732198.5 194533215.9 80285073.87 233846948.1 136939856.7 194184212 330222987.1 601335879.6 429188117.4 47042243.4 27946473.23 263470305.2 414093998 186196267.6 143587544.2 1452067901 1111351048 1099897336 893870961.1 2190972038 1808780964 2342036.339 624667.9562 1709947.907 770202.57 966435.6395 62121068.4 35099478.42 76121964.32 103419729.9 113681830.5
Leu-Val 194905725.6 9140725.243 180389166.2 139039577.2 189846607.9 126837010.2 181608781.9 135734678.5 226897618.6 109208293.5 769703606.2 559642452.4 504842607.7 209450249.1 388566720.7 328155704 1200983265 865140364 658254599.9 1076564996 127801414.9 98630207.67 98145353.47 86989039.42 169125245.9 134351429.2 102003214.3 74737777.25 166016709.1 116166182.8 1762736195 126398442 1236137815 621111097.3 716938752.9 535124998.5 607880209 407497042.6 750530635.8 569469189.9 132588.1303 150675.5904 209775.2471 92669.39222 73208.20307 449943170.5 534683767.3 393678788.3 237434963.6 274862632.3
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol 494188988 48861910.41 696427512.6 661083738.4 1187257055 844769266.6 528537173.9 476721981.5 539354687.7 372101510.3 476921084.5 394054334.2 569298687.9 244417679.1 806493163.6 721714242.1 1612915507 1323618577 802786517.4 622648925 594145443.4 439182382.2 528412179.8 494910554.2 604134647.4 415252801.9 615338581.4 594641145.3 833708731.8 687003159.5 1413436326 373232830 1734348124 1317732351 835073396.5 772054708.8 1203695834 1121042521 950780467.6 866129320.4 275807.857 80492.2133 514536.6163 313903.1273 195865.8898 582476548.3 639048035 545958870 460880693.9 453051107.2
L-(-)-methionine 439389033.5 78836317.4 727820166.2 688413219.6 234476632.4 177631531.3 621060017.9 441772917.7 686097010 814678417.6 700835702.8 604060905.4 607070465 245518041.9 719839228.8 425293615 321690070.3 420756499.8 622301575.3 379423238.8 699680592.4 492463486.2 871513251.3 551649103.5 922662537.1 525453215.9 942765259.7 786074723.4 528860375.9 474094470.8 1353725953 306287300.2 1180288044 951825463.4 1189816688 862751390.5 1633764306 1327271681 1579709779 1402143961 386543.1499 285602.2533 503916.8557 199605.5313 129610.1312 740628509 747187256 567322368.1 602869240.3 572544804.2
. 249706989 109961912.1 22139610.75 61326308.21 232593993 318020356.2 203296540 115263930.4 127724959.8 359798613.7 42418477.84 48990024.1 88014469.72 235822617.5 194405882.8 237141207 399316636 132667561.2 73769204.45 61324568.38 389038222.2 67087960 399731775.8 82224079.84 176415440.4 74064025 124647856.7 204943725.3 892050653.7 521100266.9 34391818.61 479638752.6 50122995.94 120505204 154759217.7 44901087.23 283381190.3 28072636.45 24460792.39 7904849.331 1981498.941 1654982.853 1591020.788 1227836.539 872699.8913 226156306.8 80476483.08 185667013.6 178996516.1 209705604
1-Methylimidazoleacetic acid 174447900.3 8633219.066 182995892.2 154825113.4 184853886.8 187555757.1 566870896.4 491134814.8 149300876.6 31268708.26 139755892.8 130645668.9 233975625.2 78196818.5 335092702.3 338311082.9 224723179.5 179851112 346725090.4 277153179.2 292544955 166649033.5 538941847 420516723 203778216.4 145320555.6 315428594.4 246152676.5 391921937 374502532.3 254528673.3 30899324.61 156227108.5 118894697.1 433030741.1 346346550.5 1672386565 1295652089 268655794.6 192743859.1 1250159.724 419027.949 126530.2573 73034.72089 85076.98046 102949785.6 100700388.8 122199628.1 103711112.5 120460549.2
Methylimidazoleacetic acid 123100882.8 4750199.092 100726373.3 69976073.66 148817254.6 146534804.5 107242933.3 125137987.9 139404992.5 81101475.85 241705439.2 191690665.2 266569015.9 141697280.3 307942044.9 239923411.9 1006078213 584081819 832559256.7 666984769.2 343560470.8 180447395.8 123843699 73130029.23 148800879.2 46978601.13 121868580.2 102743970.6 273798974.3 153196798.3 888594786.4 73798996.11 1384320105 1113509719 408160209.4 239443520.1 545043344.5 460048925.8 511242067.7 343903932.3 133076.8241 63057.63606 130854.0078 383042.1283 395040.1828 298996759.5 320208820.1 190254065.8 195784536.8 223445556.3
NP-020454 257983332.4 20159441.17 452396785 422419366.1 299709182.9 244673227.1 386365338.7 336052006.3 460205167.3 190246304.8 358729353.1 306289064.2 324655611.6 170022706.5 420678572.4 472134131.5 266422222.1 221902938.1 368178348.6 270315418.1 347610823.6 207311616.3 500547568.8 319349699.3 540572719.1 344231239.6 697659755.1 566308557.2 451795875.3 273005814.2 1022795548 241733210.6 769441110.7 567384466.5 1029826827 853287744.2 826157794.7 611107917 1537986513 840236730.6 5303673.821 4633726.217 6324012.894 3136822.659 3641575.423 257179348.2 262085492 262177861.6 264004533.8 252304622
TKK 789487388.4 87757445.46 661242801.5 528238837.4 698524814.1 544362367.9 615471785.9 498637327.6 363805013.7 287566100.1 854928474.6 745772135.9 763322264.3 338676067.2 902521462 725229898.7 1369225797 1191916653 892096731.1 677511815.2 396055614.4 244315467.4 361938376.9 248205590 430201796.3 263707676.8 523537708.5 323537344.7 1371778812 1076741440 489065420.8 84111521.23 665530327.8 409852219.7 520953846.9 354376605.4 488704114.4 351647555.5 756660042.4 527333744.7 152343001.5 159748535.8 137124638.9 160630390.5 157998369.6 215813191.9 227133907 231295637.1 241133075.8 208917950.2
N-Acetylhistamine 484432707.4 22315402.55 666203966.7 653631217.7 481405373.2 548259106.9 241548349.5 522251810.5 288586018.4 181254923.2 435247701.3 472127955.5 631905520.7 186922083.6 377492841.2 241686364.7 177418968.2 273696198.9 127259258.7 432909549.9 441597192.1 302447543.4 563309599.9 420097064.9 527177628.9 251682056.7 440728044.8 699902426.5 569350068.3 970154538.8 634385902 130098413.3 1065260551 600412109.6 253548694.7 320600361.2 597771333.2 804194264.2 1662045559 1152249426 166557.3808 57205.84825 399587.2763 66189.71604 71799.86179 534682731.3 702621122 479188561 264498830.6 317701841.5
8-Azabicyclo[3.2.1]octane-1,2,7-triol 26458856.18 2744389.458 35810841.66 36754007.77 53491446.96 41668643.35 36908227.52 34549855.62 44673265.4 50813058.55 25514401.55 22695481.57 25671852.87 16261950.92 32221704.89 28723302.86 42916270.87 34839421.81 41830901.33 30272354.57 66915141.76 51155048.05 52895495.94 41812359.63 79183932.8 48914545.67 72062901.19 66094602.24 90493077.94 78576103.19 857495990.9 217217508 1265632288 1016463167 1172671669 1029547758 1150283262 1215377414 489373366.1 442722425.9 1642964.441 666606.5233 1282205.246 379518.2016 1016100.643 151493362.4 154825679.5 151511321.7 141704948 146550140.9
3-Methylsulfolene 530784540.7 20880431.67 547385143.6 336136642.7 782899752.6 421011802.3 566701290.5 367903788.4 723014476 261457979.1 547844649.2 468830460.7 461267205.7 146230573.9 405376695.2 321152553.8 886579954.3 776833223 907863271.7 641840952.9 670990316.5 410057408.3 616056819.2 333192651.8 1159410952 630912706.1 237212440.5 188103359.9 1241383399 930162953.2 543702970.5 47233179.42 298640711.2 212101806.9 964247455.3 675996378.4 583002886.4 393257677.6 680257632.1 479422967.6 778605.4273 80073.59469 145767.8999 310053.5466 452722.5091 1061475150 1012873904 939428474.5 719903923.7 1105063482
nalidixic acid 91840287.1 6269166.045 162340456.9 150038348.1 444562087.6 305568566.6 234782623.2 220518339 280266811.3 159375643.9 195591817.1 180039631.2 346133951.1 113345148.5 133229126.3 116181152.2 437614682.7 364510272 439148581.8 324417107.6 145808721.1 99748033.21 224926189.3 149840644.1 259902633.2 119454738.8 213780905.6 156059690 203572647.6 130330687.7 821311801.3 42581271.5 1158581672 821933732 693530299.4 594316098.9 1230170324 871909116.6 946380349.8 790132192.9 1955981.81 897755.688 195612.5111 242809.5124 147223.7935 134657344.1 132425100 143979797.8 112450622.4 149595981
g-Guanidinobutyrate 291412059.7 20852383.65 396248394.9 347199900.7 194756704.6 231688108.9 244990025.1 208455259.9 285647607.7 233595490.1 374270193.8 383727661.6 185098254.9 106144881.6 365567868.4 347155459.3 269831432.3 229582223.6 121550617.1 102186019.6 142603779.7 96418188.1 198495105.9 133270286.7 197429327 237422018.8 489660262.9 420755496 135667062.2 80565086.4 815532299.4 221512784.7 1050534851 777524460.9 1203405538 949053372.1 709565202.6 632942459.5 913521519.4 699055112.8 839962.2577 913937.5999 864362.6594 645216.5679 142787.4038 116099932 103500548.1 82715024.5 91944679.75 110060421.3
2H-Pyran 14137045.26 2102560.847 29630940.93 25987699.6 34018030.03 27500980.31 28125155.22 24339803.13 40438524.46 7970524.948 24395261.26 27451431.42 35808076.39 13295036.05 42719631.86 18477998.45 31436664.12 26229119.14 33505695.12 23283294.23 36104369.44 25127302.63 41734258.89 34711460.78 58471101.09 30954905.45 36816125.12 31621791.4 40516785.82 34688262.29 302288564.9 53303572.78 442174125.6 343357760.1 389162819 333352373 386622834.1 300829588.9 1155280528 782902804.1 6693533.662 1093054.239 5096935.177 325213.8961 1284643.489 49198235.78 51471830.14 53791007.94 51271455.04 49193157.41
L-(-)-Methionine 450582456.1 17502891.26 34278096.74 287685927.9 2533619.59 379071962.9 490448383 312576730.4 622524612 9962085.499 481502199.6 426278743.7 51329822.97 125951153.6 350651171.9 273737993 747269710.7 655537989.7 780468052.1 544432190.5 592177777.6 363886869.9 532801305 31357539.42 1005470505 538258070.3 203999230.6 162286432.2 1057796565 796090796.8 102499003 40206683.71 252705087.2 21408172.45 821275855 576805694.9 504653597.9 344003529.2 566584013.6 403900532.4 589493.4191 34821.01995 58032.46189 39265.71683 337457.3023 902160762.6 873795601.7 826244992.1 606586439.2 941675795.5
Diethanolamine 279943804 10569760.6 261561001.5 458138194.5 236323785.1 203037226.1 323016586.8 392014344.1 422201700.1 366711230.5 351596740.1 394249091.4 464354893.4 158873700.1 499690035 342250223.3 445412465.2 513665848.3 224065097.1 375284224.5 350306318.9 261362998.3 431160594.6 315198493.7 555206378.9 282516866.8 321457489.3 400649127.5 474603795 456928964.9 943700285.4 198226880.2 969670650.9 520184131 1056388091 745602195.5 299925726.2 738313975.6 714385697.8 709071354.1 12158838.52 23812382.76 24301431.05 34234328.13 1309832.616 203757676.1 247080370.5 330171740.3 151772603.8 243381922.8
8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol 249609782.1 28273951.21 286504974 344750024.4 37943690.82 23693160.23 347841933.5 318557707.3 412194808.3 278804659.5 240633792.8 202986354.6 339082521.6 136953423.1 352419632.1 324114816.5 18386190.4 16102372.2 390890929.7 345882727.1 275505573.6 207218916.9 454395167 270481241.4 372925583.7 259226374.2 332315738.9 303718820.6 39078952.83 14959633.05 37896116.6 335765526.4 75651744.45 41238917.58 63187606.63 1049342828 757856225 94520874.16 114216634.9 1072409906 761517.09 135427.4599 211001.613 388997.1392 483661.9289 222720351.3 239797147.2 199218951.3 213281637.7 173341726.1
1721512 13141517.84 577527.3499 15997280.44 16304096.1 15250249.66 9150188.15 22485469.95 17154103.29 17298996.03 18037728.5 12690817.02 13530376.51 17416561.77 7386087.74 21133744.47 16774249.38 20125166.64 16525942.63 15721198.36 12742383.19 21744959.85 17832365.62 19521575.64 13833890.09 23636532 13860771.55 18883054.27 14718645.04 17776211.79 13362828.78 62246384.84 7755328.705 42373949.72 27744675.92 69421901.32 51609887.72 36547125.64 32862130.02 1062614714 771300540.5 1094476.037 673278.1886 838993.4762 713859.4598 939515.6565 107580427.8 110535562.9 97662756.49 76182257.73 96920958.35
L-Norleucine 230874999.3 10565230.8 149876087.6 153617845.2 181268746.2 146763645 171508082.1 121731705 127914447.1 82452544.71 359840355 241627290.1 225706433.7 78222244.45 176944080.4 168452782.8 298486079.4 180857445 232799409.1 199263875.5 311317699 126385261.2 195948205.2 89242188.17 153611762.5 97423074.45 67722788.53 54194865.52 176657296.7 368854303.2 502167543.9 62339064.2 321841003.3 303363582 255155792.4 181607777.3 308658891.8 213628907 252060679.3 147491452.1 205187.1958 503356.9745 41528.77347 100152.6717 1342517.323 853614813.2 716602862.9 409750960.3 396189577.3 393048238.6
L-Norvaline 37062394.78 5063068.937 55658377.34 46178593.61 117603328.9 90973016.78 73751500.2 60633308.35 80120218.34 46395031.42 64450674.56 61114345.74 73935476.84 39473287.9 69709132.29 46767739.72 96749303.13 82778808 45801513.42 39589054.24 51036258.17 37010983.51 93237761.69 73031184.49 126407225.6 80515466.59 70705334.13 63211722.96 96959986.36 81683241.3 376565988.9 70185481.65 607962707.9 481426665.5 499400625.6 422541545.9 433702471.6 351749217.1 338853187.5 866813246.2 3185173.018 3119992.438 2405315.526 828651.9991 910655.1478 66468163.66 68873072.38 70736239.26 68457270.48 65895656.33
Hippuric acid 136630715.7 16620752.98 304312016.3 302789088.5 206894844.1 137517516.5 5096365.444 319408719.5 502199079.9 263335139.7 193140065.8 217959652.8 204031645.7 157426510.3 440416897 89365716.52 136508832.3 129798792.4 291912074.7 187167726.9 248584635.1 158332475.6 413360593.4 268589141.2 440801829.9 255017156.7 478173106.5 413871265 231639132.4 184324510.8 687790835.3 152812048.2 468611056.2 357601608.9 84551534.25 14694468.33 19242886.14 24669132.56 30756329.71 1066008113 656681.677 34336.43454 644910.0317 44666.6657 193966.9192 165249896 127579512.6 166686458.8 179570639.4 215491389.5
1774244 144853726.4 8273557.068 144225045.8 119346114.5 233139326.2 192567215.6 161022148.6 138392789.9 172677063.8 34574714.07 76645237.51 70790388.44 174573886 78329547.19 165013738.2 148111340 495911093.3 419275842.8 300522205.8 252947947.6 166258946.9 131748451.5 132258238.8 84985080.22 81248731.7 86584837.8 237089914.9 225063574.6 210726156.5 97106025.72 448116434.1 101759450.1 784541840.8 619388194.9 247208041.3 318188005.1 545623764.1 785492531.7 342767578 473859774 281628.9012 89326.18816 95537.2537 45549.77105 49429.26682 223927721.3 220783280 183370598.8 175385233.7 201962056.2
apronalide 13555448.03 36757722.08 6896082.938 53256137.11 2270600.597 2046912.284 16859669.29 7847403.19 8351210.306 151288459.3 4132946.582 2047313.976 3218226.116 1074885.528 720115333.6 13527782 308334356 23097290.34 6499747.945 14554173.96 569301.2585 6887979.879 771316483.1 3977503.209 3175209.139 1791947.411 659301361.3 3651657.939 6613447.566 1827506.338 84742425.44 4556221.892 5140553.75 42899619.51 98811122.13 160607232.2 131714542.1 13830108.24 8650506.69 45299000.05 339988.8879 174740.3552 57443.88873 67025.32199 54739.58821 1642571.768 6993336.604 6001776.54 1126481.878 1642571.768
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid 56443921.16 4878861.702 120844468.1 66917972.57 138882512.9 103290712.4 45505064.51 45455746.81 86131965.73 64907548.08 88762797.8 76969081.09 77705965.59 28981589.03 109113085.6 77752236.21 262011271.7 197323612 190557024.7 142214893.1 107834973.7 62538036.43 44979240.7 46996245.82 87351165.74 50513187.71 95468275.47 35638171 208696616 141993588.1 236830048.9 35145905.94 709076064.3 631051853.8 140001232.2 111612659.2 340271946.2 264471211.6 286760171.8 313690516 99150.45967 66962.37333 104610.5334 74935.28699 79197.75369 124847034.6 153713812.5 257616986.5 223332546.5 170190815.8
3-Buten-1-amine 127436485.7 5608580.365 428392575.9 404538552.8 159712412.3 103397451 140540317.9 128589845.7 359453406 50053459.85 213866730.3 191235612.4 157572718.2 44925455.36 449983403.4 364142076.4 126436054.8 102548856.1 237293688.7 162988925.6 160514038.2 125625002.6 254312970.9 151787551.5 370743485.2 220253599.6 466967022.2 374202195.8 159726630.7 106534189.2 345595677.8 42506177.28 515596451.3 368168344.7 737463401.2 635410810.7 501421174.4 399841113 560983612.1 435570441.1 65509.38897 51015.86291 207005.5313 92759.33507 2701176.748 192817654.2 185429502.9 166290421.6 150294087.4 187181462.7
Nicotinuric acid 208235220.9 13289015.63 241136701.6 214368638.5 222705474.7 156047794.4 141509463.6 136264031.5 142871355.3 88301879.69 287953492.3 250199035.4 267133375.7 91366984.21 211226987.4 126448026.6 170228459.5 155017180.2 145923715.3 99772859.75 232114208.4 139270100.1 230464497.4 142279603 163746424 99344092.11 163689354.4 107842831.6 90913366.48 55975448.73 771816895.9 113077765.3 452722765 328315849.9 663091373.7 328499886.9 246579360.5 288016809.9 277158435.1 266809767 183075.317 1052360.866 162762.5012 108670.1636 131113.907 134032568.7 135749349.1 108864786.7 85242769.65 60860071.03
2908 87623101.1 6441547.712 52287692.45 44955053.83 53692406.14 42963832.23 46621556.43 37558014.18 61936309.27 20522354.45 28244539.07 40645529.26 48711535.76 20171234.45 33902664.98 51060199.32 29167506.68 29961554 62286545.56 77094268.9 52050570.67 54821373.79 78046928.07 40494790.32 42022592.46 55803419.14 129821843.9 125901508.5 90469481.37 51999540.23 57044766.68 8807361.885 555465950.9 503034298.6 39121519.33 47744862.04 246157868.5 190384454.6 788146436.4 633785256.7 1318902.179 46089.42734 1395796.893 48733.29974 55619.7054 77955546.57 76551473.8 76198877.2 67903923.16 80237698.61
Urocanic acid 297137115.2 49980371.62 280375420.5 275589370.3 322550763 273423875.3 412936539.7 375500137.5 547247320.7 12488109.46 558006743.4 491497440.9 542885493.3 212258735 329859515.8 196642054.3 195925717.2 190424111.3 314244735 250424086.4 424505692 264631543.6 473764319.6 346410431.9 517202964.6 277542573.3 288713989.1 212722191.3 343711865.4 353004861.5 641845657.6 101836873.1 521279811.7 378603997.4 580147041.8 460586588.6 407637530.2 299016348.1 641091120.7 494804465.3 760131.5464 735328.4777 690793.7329 622475.7633 391579.1084 221384920.3 245139907.8 244103092.9 203187047 200162286.4
5-Methoxyindole 23184403.24 4488051.484 23887390.11 21338180.32 17234620.98 13809951.33 57762183.77 50138922 24295047.22 17966549.6 18012703.57 16832450.5 31467942.1 13209719.39 17091300.62 14312063.17 11608611.35 9285031.334 27372960.86 23404610.18 23550090.8 18691879.49 33650659.48 27965271.22 23305295.17 20482045.66 21815345.31 12002483.45 23768903.18 20201788.41 47171426.01 11892209.97 61008355.6 44057891.94 106640782.2 67483474.78 78205191.36 68260630.77 706573749 653806278.7 770932.3468 581447.7688 886342.8879 973585.5426 760403.9999 28284137.54 29336005.62 27589493.4 27729208.63 25862876.65
Adenosine 6693696.925 339628.3489 7755099.728 7698384.139 3877851.551 2108786.492 10834323.42 10143475.15 8659344.165 5875620.601 14054566.01 12806642.38 25040531.69 7762758.322 7205044.721 5862315.189 4890206.754 5083765.369 8229042.664 6294667.91 4169593.542 2925039.188 23765320.59 18290519.49 5045824.039 3453645.285 11004550.61 8997171.786 4341255.071 2886022.088 634628293.7 90459523.39 328298175.4 222475932.7 82494395.23 65488336.02 183058104.9 135127640.5 122698754.8 99735679.22 294470.7462 336043.2486 300246.4089 264351.0939 46237.76492 208474628.1 226294308.6 218668377.1 164618869.8 183954979.5
4-Acetamidobutanoic acid 110386886.6 8425851.381 208987916.6 192561842.2 234584372.9 189767573.7 180341333.5 181646347.7 201787016.8 91072289.01 148636138.2 136775386.4 206829445.1 93020007.93 234151095.4 220837289.9 315984133 269384344.6 140429706.6 117844682.2 156788779.2 112895864.1 243186057.2 169263547.4 220132255 161115040.1 239669410.6 204374605.1 211236152.9 150522095.4 485278687.4 139422568.5 541531413 396981895.4 572107317.5 554901137.5 516946673.5 433008695.3 731732140.8 615726166.5 871097.0035 163065.5849 201637.287 575637.4341 535597.6937 142168099.6 151477164.5 126711223 100574938.3 122590955.3
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 62765171.37 8884676.341 72408251.5 74595952.1 108125608.2 80926190.85 44602419.4 41526669.16 170045293 120668873.9 539411842.6 441650150 83651612.17 28215135.92 348056646.9 259704721.1 81975195.91 63197779.89 227185831.3 165421807.2 88952982.23 56546878.78 52004738.86 35969196.97 46225263.75 29717732 102913715.7 74377224.01 54978606.08 32060781.25 76730974.24 13042757 193637059.3 122482927.9 167331288.7 123513309.7 624440118.6 500075421.5 94825399.35 74808156.24 18571060.93 18722926.58 17882890.6 20213352.85 20524725.59 85157403.31 86303713.4 91316140.3 92184913.63 88708912.38
Creatine 17842378.18 837823.3802 22902643.31 17904765.74 34527357.97 16466538.95 18201689.89 16475291.79 27644087.39 15511952.76 50271753.26 48580917.34 64244233.39 13650543.9 44295525.36 38721438.65 145256038.7 116288120.4 188839608.2 127371301.4 41035735.09 13180114.31 11859916.39 8061899.349 16099059.16 6962516.036 13467244.3 13168511.32 35324507.1 18552558.22 201166615.1 11651181.83 153219019.1 58226604.82 65658688.6 52282013.34 123363675.7 83980684.19 93621780.37 58051266.21 280985.9791 2641114.567 3349454.723 3583184.887 569737.4969 451200821.7 531796611.2 475840575.8 367593172.2 384518883.2
7-Octene-3,5-diyn-1-ol 58315740.49 12953989.18 66494944.66 46332143.96 56689999.17 36911687.97 107691286.6 93568029.86 106623310.7 40606894.15 73696998.05 45321672.77 105517064.8 57769924.01 81248953.55 80047545.82 85518716.21 63238407.68 79597170 82676921.56 66475426.87 31730873.22 133618893.2 79261714.11 53410514.67 90967374.29 139333796 126550812.6 61189364.05 26069563.2 199616735.5 40246995.63 266135257.4 160420128.5 386079381.1 339972060 392989200.9 291252263.7 584190291.2 377491994.7 31217538.3 36017315.93 30884953.22 36406560.55 229245.0523 77331535.72 64188523.04 44694538.87 53503373.32 69396411.59
N-Acetyltyramine 17251781.63 7178206.705 9407470.01 8685995.831 58071206.96 34933797.15 43181584.59 73032293.07 11685493.81 59999341.2 39924907.94 36744856.97 15401773.63 6312378.241 54722100.1 39119974.12 49340830.77 46954773.67 18253731.96 16492454.67 14929532.09 12123316.39 21237247.57 17917089.92 9871000.655 10396889.42 49987428.12 43570248.06 14986727.22 38361175.62 12945935.05 20211226.05 31769076.16 25203173.99 68975640.99 47926918.46 34664489.6 29751927.33 643277689.8 598980839.8 12190296.34 10003183.02 11960608.68 11799245.5 602440.3977 21884303.7 21302831.04 19346282.67 44392033.3 18637102.76
Taurine 68676670.88 10003777.4 26706435.55 35905315.88 35176137.23 37143012.93 57649647.3 44181652.93 64986633.48 39062437.03 58259831.35 61769073.23 31288083.12 24512156.49 26612616.78 28006457.39 39241664.01 37923376.5 41460594.06 37314571.19 41381217.17 39603351.08 31856332.32 26133261.97 23444677.18 32678599.93 35158422.23 32142899.13 21568868.28 54697453.15 578514027.9 91118882.86 378252796.6 262889800.3 243426832 250283410.8 150652345.8 139219868.4 243094685.3 216930018 365352.0771 4018472.858 1284395.539 3736031.653 572254.2455 508211805.6 555078749 518265695.6 531994341.5 420881163.8
Vitamin C 150422094.6 9188497.504 162520770.2 120630265.5 172680406.4 198759287 187918592.3 245344796.2 235544413.5 207864524.8 252271374.3 129267026.8 236379171.5 109113594.7 160576957.5 200712030.6 161415891.4 144357726.1 227351402.4 98657238.51 150248975.3 138581233.5 170169369.6 166304119.2 116844145.7 151886651 137881044.8 162659114.5 254347466 238109430 476473527.2 99588856.21 553932100.9 399072195.9 307586688.8 348345029.7 216112566.7 270689967.1 386952765.4 411720546.6 242586.4965 130244.7249 239591.0794 202047.4541 206138.6707 127218554.3 133774833.1 126031537 113259379.2 117116558.6
thr-pro 22644189.65 547331.8949 62097697.58 76913883 100450399.9 53759962.35 67277908.87 64749689.09 41688413.78 5887889.046 59769244.07 45567841.43 182954106.6 77272775.22 320635240.6 271478894.1 151438560.9 150988899.7 102870859.3 85557447.57 79850627.56 69813970.12 174277579.5 107615849.4 55784125.79 53750191.36 103658364.2 85736151.06 70667250.91 27402790.44 183598360.6 45481178.82 548896532.4 354770440.3 108382496.9 91714229.44 232529289.1 186642441.7 500608967.9 408162718.1 234016.3956 271914.9531 228156.666 208347.8778 187834.8722 58640027.59 62050155.89 73583176.72 59810924.73 68525574.7
L-(-)-Threonine 54944925.99 4794915.701 191102624.7 159170361.1 76472263.63 38599196.83 122048564.9 78585352.05 198026938 92916080.24 82274227.7 84345132.47 87876032 37603802.85 401996537.7 284000974.9 152797192.2 141912015.2 138282135.2 130979016.8 80918694.75 46819961.86 81411563.69 42649632.99 181140155.6 74966641.96 241640248 190023586.4 112585333.2 57586610.86 411501379.5 57236085.97 132266143.9 90198359.96 337465974.7 241444574.5 601567440 491031744.3 342814808.1 297804973.1 97132.24085 54755.19423 758980.6814 240284.8766 290600.8767 102426614.1 100399448 102665612.4 92421229.74 109063250.2
Proline 19627057.89 728325.1981 44612735.87 28015591.4 36582002.01 23084621.37 26340978.91 18275745.36 39980638.63 12251692.69 32187253.95 29030522.93 25308537.08 7912270.87 30668814.47 19208807.13 23801603.62 20591739.28 23652870.18 23134057.56 38846082.6 19548743.63 60980501.57 34300354.96 40973258.79 27241186.56 43610244.22 29261100.26 24231968.8 12038509.75 107236239 10927358.16 100192460.7 68039029.88 29131505.2 66261697.94 103467894.7 76525103.97 464005929.5 415762456.2 531186.4447 296401.6302 445548.9192 339911.0525 398346.0984 50875436.88 58591311.44 58896056.88 49605154.27 42510776.08
N,N-Diisopropylethylamine (DIPEA) 176252673.2 19394566.72 265150858.1 250290740.5 205631296 185062555.7 232668650.4 246431696.3 242097181 135344028.3 346708631.2 329349261.6 243063250.1 100733318.8 299863955.7 296437854.3 326994870.3 232360188.3 524006124.6 511040182.9 221723159.1 185903494.2 171361063.5 167257198.6 116805268.3 155055447.1 155206116.4 141158806.8 234090021.6 182965822.3 169614493.5 50397176.68 369297231.8 335422575.5 278148273.1 233397771.7 167174268.1 152229775.8 140850125.4 111166100.3 44181396.38 55035554.39 40248749.88 65838798.06 63309350.14 18075535.95 27829130.27 33568413.73 9814147.298 16003273.83
Caffeine 286627457.5 61479825.91 272315794.6 244282209.6 360346709.5 256869939 455282748 388375396.9 376137742.7 282758162.3 325314926.1 288882637.6 453317923.3 165538919.1 356668090.7 304250080 340368311.5 325605099.6 351766999.9 295162842.7 367151843.5 251318088.6 310479302.9 220502893.5 241239967.2 220334225.2 333101179.8 237007233.6 456835872.2 377084306.1 289668084.9 87664531.78 293517503 214236603.9 250334406.4 165860754.4 205985414.4 182403279.8 305625823 240512790.6 1069544.658 353787.2141 641277.9529 415312.888 136085.4204 174677814.5 173263140.6 153521672.5 165836760.8 158726644.9
N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide 598018.3336 59760.61348 450695.8156 182300.0931 212652.0628 146385.572 142956.1853 121305.6888 507002.1996 154358.45 643935.6438 187348.1587 221706.0793 86526.78653 224128.1598 170609.5667 177346.8514 143340.8888 115062.5087 138560.8506 755604.9725 331366.2313 332100.5985 157609.0434 362088.4075 154895.487 474260.0953 172305.9242 788708.6872 81418.12966 5226581.15 255082.8081 1411553.766 818097.2733 1756052.988 2187633.945 1362545.472 1023318.733 1690772.724 867007.7045 69404.53054 126323.2613 52942.8246 76897.52017 57576.82145 293605780.5 362649057 366714267.5 368262086.6 231712222.3
5-Methylcytosine 144050514.8 8499533.397 120332520.4 148711364 1279848.159 1031018.769 161761722.4 123713735.5 205560697.9 112727326.3 68639778.57 73997336.56 75819613.92 57986529.05 112566608 117457135.9 262702003 212697590.1 151524192.2 136933937.4 148349992.3 71530101.72 164274116.3 77065980.71 110955910.3 183126773.1 219053184.4 220832699.3 22849274.69 7501209.046 295642967.6 40762881.71 319031794.2 236454215.5 221474511.7 268247822.2 393892155.3 368765946.9 529304817.4 347624124.9 147439.9096 44982.39082 169422.4215 48854.44488 55178.54491 292972694.1 297451384.3 207520767.7 180008636.8 237954912.9
L-Phenylalanine 200428440.1 952483.0872 129287169.6 139806224.2 194865163.2 163965035.4 234651347.9 226376711.4 210484574.9 108665927.3 176690340 169101631.6 254696252.8 74623269.96 210483226.2 182355447 281974831.1 212789605.3 268341963.6 191176946 296996665.2 121478591.9 173889147.2 99035865.93 60519793.38 82455002.34 106203115.8 87495376.09 353718321.2 28476297.92 318512646.6 23280696.57 420389146 140217255.7 320637722.7 219147301.6 413197669.9 261233348.9 403540429.1 267154579.4 130337.8701 44434.52351 340956.245 125516.0764 386715.7158 358973862.1 278415418.9 171953352.5 155886449.7 379349084.4
valganciclovir 133275740 8036951.396 156758939.2 144966763 1436193.792 1158495.538 192498036.5 155602590 243392117.2 105318190.2 74683689.07 93531004.02 131652475.7 64731180.78 133853863.6 143411940.5 306886764.1 265899454.5 197858633.7 158668294.3 138937718.3 103102276.2 175696957.3 108290961.6 99253360.27 215691699.4 263879785.4 289330250.4 23811999.74 10590040.53 277622903.1 58730157.55 344346165.4 179374360.8 271709695.2 298496630.8 424938132.8 397172651 546719776.1 441657521.5 89721.76663 49069.27786 123153.1677 54475.84718 93718.73338 282475966.5 259074550.6 231182179.8 171349569.6 305301568.5
delta-guanidinovaleric acid 43669511.58 171424.8303 109368498.4 83371129.37 98131160.75 48207046.45 74606131.45 49568182.61 107941090.6 38165357.76 107880090.2 95649607.04 163865184.3 38942524.94 86972601.15 74027787.89 81992868.14 58212887.89 91861228.27 77586322.06 99150357.35 59267373.8 123229933.9 67836553.66 140652673.7 48861020.8 99796937.03 71048981.25 76936774.29 30056549.85 364005885.3 54593827.62 444025979.2 250094225 135277863.1 85187174.4 236639942.3 158495714.2 214313678 161985211.3 272082.0937 207891.7056 249383.2082 72131.22334 73115.30152 81381248.71 98049172.93 98813204.44 64776204.96 64106778.92
d-Valerolactam 9134391.495 1987666.125 21885836.32 19047981.04 25841632.04 22074681.7 20634365.71 13072258.61 20569348.54 3349012.879 16228458.41 15788095.68 20810368.02 8047716.696 25840711.26 13125730.87 25216964.83 20650725.19 17216799.82 17247178.64 24154524.08 19020482.61 31191806.4 24161197.25 49457198.78 22995439.93 26745765.47 23187898.05 32549327.38 28655434.26 289944858.1 49645975.79 425794971.2 332397367 371606791.9 318146668.3 358133721.2 291586975.5 221282150.5 179688940.7 119519.8311 704841.6494 767286.7401 739966.4912 761641.8088 46722006.57 49147559.39 52735808.94 49796916.73 47788712.72
Triisopropanolamine 35190702.92 2824580.376 50131400.29 50425669.58 73588861.28 43730435.58 49327559.89 41583678.16 101366475.1 42712766.18 45621004.74 38421041.88 37957842.9 28534145.56 40341293.36 58693016.3 77122744.04 58542852.29 74818330.04 58488009.48 64010994.99 29763636.32 44725531.75 54531454.82 31097246.67 81561490.27 117966356.5 112593374.7 68314590.69 34956191.08 166514144.3 42098662.78 144606117.4 85670710.34 352277479.3 417343824.7 231257001.8 266864052.3 184966984.8 139165850.5 16937898.88 24191879.87 16347137.99 18892612.75 796513.1533 71657617.44 71729006.9 71860355.04 34604445.62 69361785.38
4-Pyridoxic acid 100591812.9 17944777.57 194248776 161820130.1 42128640.45 27098911.29 179342001.4 148104665.8 174045426.6 130112569.2 166568707 114679346.2 219284284.9 47690433.45 222058828.2 126034742.2 9634170.256 21658690.48 166054216.6 111848327.6 188558580.1 78090508.64 295526834.8 185361013.4 314153027.3 143963399.4 157490112.8 130683367.2 32826819.22 27877762.46 351480026.2 100532831.2 121315383.9 61589457.02 203273610.4 324923098.1 390169480.1 283681829.4 383172804.1 420138518.7 137273.1855 132362.9615 121671.8752 112005.0452 95778.74603 74307157.35 73296428.11 86490379.66 110389212.1 87254821.86
1-Methylguanine 2705817.329 961360.4401 8094443.385 107365721.4 29497403.7 16526477.41 28624941.39 23079349.95 38117539.38 658540322.4 8649599.432 9869383.882 5538596.439 6652375.993 13706490.67 23392631.28 15977641.21 15690782.19 46790378.07 47427698.43 9119549.356 377433.9172 1784974.007 12666577.62 10524815.48 12388657.18 23082540.43 22206031.14 12933131 18849114.61 3058546.373 4287196.275 29036835.7 21899535.93 29808766.06 19468100.34 47857300.94 28836678.67 36508538.01 27821142.69 103036.3978 40038.98604 358015.6705 49063.51487 520039.8204 11491695.76 41046378.79 10912492.89 11491695.76 15991987.11
1228222 47511781.73 1238755.356 94034167.43 91366211.15 75062604.5 45143414.78 67801190.84 55691819.94 55279733.8 8128217.616 94127855.88 91986362.55 139702819.7 49883879.08 75358124.35 50075320.09 73626878.83 54921661.75 63647139.28 45305498.37 57133868.67 25365100.88 57459813.68 59374454.06 81920891.15 51205060.7 67880676.87 58382624.76 54018116.84 33988553.18 391068094 16974139.87 230362286.3 113862319.5 205604308.4 181729864.6 234621254.3 195664527.3 236856867.6 161938939.2 52692.20453 47712.67487 84020.28888 48098.61717 59986.12589 58073094.11 55921746.76 30905786.23 32295084.01 36296033.58
1,2,4-Butanetriol 116960117 28342329.83 164993163.5 141916282 75848013.9 65074525.55 87195314.04 81973269.57 132737309.3 84532253.77 67695513.11 58157103 76960968.7 39019045.26 82957787.23 69353189.54 62332158.93 57317106.34 57651270.33 47716719.42 93366544.2 63025720.55 222879048.5 166055844.3 189646744.2 145034991.5 393478543.5 265599657.9 83382244.08 91700443.16 180549851.2 38985279.81 126240703.1 97272000.14 268741098.3 182275177 184640333 153626796.4 209886519.3 179164843.3 23714989.91 25079199.85 22050967.54 24009519.8 25942096.63 29524852.91 29508666.71 26991223.73 27594459.59 26927949.92
3-Ureidopropionic acid 69461957.62 3621604.232 62225428.37 67226318.52 36708810.53 31484181.63 65092189.13 57795048.76 105712906.3 24598477.43 96003076.43 98242990.12 109411118.4 29590422.65 53554317.29 61316862.78 76734742.81 66841647.65 81478800.62 62606660.09 37340882.27 47567295.98 56466736.81 38877523.81 50842504.74 56732322.27 81070669.65 78402875.74 51305432.41 35981306.97 298072384.7 23279629.93 114873435.2 70047188.02 382987129.3 354961766.9 306005838.2 251927942.6 365247546.4 245222880.3 206013.5822 107406.7239 246906.4735 132487.5732 168561.0688 60550765.79 64930778.36 39627622.23 27707754.21 51957741.27
N-Acetyl-a-D-glucosamine 111238242.1 1078408.144 93289228.14 131524322.9 23184887.05 16004600.84 52058424.64 49975264.87 96555962.03 42512327.1 101224667.5 93592543.73 55220152.88 16150437.62 60233095.42 47730364.61 77272322.76 64893225.78 83210334.65 74112060.4 67214920.38 39901197.04 43895306.57 30694024.23 75400851.11 54217274.26 65718551.04 76140154.8 156895006.8 10270398.11 297816656.7 50141072.86 181425647.7 156735391.3 147757927.9 100022306.9 281761614.2 174436543.8 199061282.3 105569272.6 242365.8702 104292.1212 204746.1584 148066.0527 171711.5398 237046631.1 181968655.5 145406903.7 130416164.6 277367326.1
L(-)-Pipecolinic acid 42450272.17 3537902.88 49357837.27 44879405.2 54716828.89 43303455 45131343.77 40258349.68 50128658.87 8012367.599 61521056.8 58039716.77 64422999.31 23107720.58 49116251.47 36311903.76 124721532.8 95745062.83 204742887 132620733.8 38602782.98 26391310.85 38256335.73 25068627.99 34986600.49 26841534.13 44430104.5 36666677.26 92591316.63 75259590.96 331050460.8 34049770.06 322568693.5 215498691.5 83809868 65588929.58 171315015.1 120100904 155151977.9 136898636.2 653600.3561 399976.4374 759734.6578 43582.60618 499000.4052 129676588.7 135693102.8 188240395.2 161026847.6 169250488.9
5-Methyl-2-octyl-3(2H)-furanone 51861201.14 7791257.644 71727946.32 57864376.55 80651655.82 66378967.5 44970477.42 44029982.18 118962955 83800451.92 286517296.3 249488558.4 64186958.14 31204196.3 237202552.2 173056827.2 75302884.98 62988329.61 164192562.3 127204435.1 68119249.42 43205450.68 45155612.56 33413474.73 44647768.2 28378036.88 77003844.7 53024326.89 41733178.13 35050054.61 56750385.39 11504382.71 126328706.1 72070083.73 140596598.4 108023596.8 354608012 265613694.6 63013236.27 51342332.89 27789445.51 24783387.12 26423962.68 26607288.95 26215477.17 65802609.65 65095347.14 64721743.85 66075030.76 66122103.8
PEG n5 66163133.97 6030155.827 91658904.24 96549616.29 69898712.75 62376044.29 43407273.73 55312512.16 69699404.28 35722034.98 65493800.02 91077989.57 71325029.13 24715950.76 63399014.6 47924176.26 55757673.02 52489225.65 53829690.35 58392294.69 78570190.11 64214141.59 75425005.71 55999402.48 90840687.28 67961122.65 81819979.93 78237632.46 43907836.89 45324385.57 150557838.2 17742609.47 181846035.4 124730335.1 99079406.26 94166730.72 337021807.4 282598567.1 26038059.84 118130960.7 33256208.72 41490983.1 34422448.56 38636848.7 33764817.4 49271249.79 49684958.44 51140466.44 51573908.24 50757061.19
PEG n6 37530428.69 2870681.667 53863641.19 59962505.39 48645344.07 38261327.99 38350558.76 48661681.98 40123102.38 23644010.55 51199708.19 51326084.33 47412774.49 17839806.95 54327057.71 42183698.7 30203722.44 34753229.5 32104330.47 26864445.82 56232398.25 41191074.26 60030313.46 38990086.95 60664854.02 39560218.06 83139177.28 68740475.56 29421641.87 25725832.63 113009448.2 10880709.85 125839558.2 87870001.79 95360683.36 78570833.49 331830442.7 204503286.9 170852834.4 138118636.9 19333419.38 21389257.94 19760134.47 20436079.26 16224983.46 37350439.6 38350664.9 36904789.68 34197495.36 34635940.94
PEG-4 151373899.2 15934728.26 209354601 200335009.2 141799099.7 136900493.7 106408347.5 111391065.4 126199099.4 67848290 155751089.7 178782330.1 149633670.3 60198151.72 118469862.3 95899627.7 111397147.7 95091013.5 137097844 137227704.7 182679787.9 146583771 136876476.4 109050678 184087668.1 141171046.8 114447948.1 97358824.32 105669914.1 101500289.9 288647503.1 44186344.86 250553438.7 204609264.6 129280089.1 126059546.1 314897765.6 264958263.9 125886218.5 122022171.4 85334388.51 112763387 94790246.41 106206413 7765008.883 92269860.7 89910523.27 91724776.35 98826835.16 98705006.38
PEG n7 30656381.7 1405890.318 53858969.29 47695208.78 39224682.9 25541326.12 32813105.86 31436896.32 40115475.95 27168218.74 42596640.46 31929050.21 40885466.05 12191811.85 37360743.21 29528997.26 25247928.99 22947531.73 30704340.03 25721135.62 49942549.91 29103437.02 54567014.14 34717318.51 60433550.3 35581765.33 131495431.9 95260315.74 22138338.36 17913496.11 126658992.6 10575538.79 137915797.4 83562113.77 121256767.7 95358753.1 328439771.7 246749730.2 237012157.7 183433461.6 10792430.85 13206443.13 12113591.48 15516709.63 10101621.35 38637496.86 38131878.58 35937248.44 22602304.75 36569933.98
Cyprodenate 41140880.45 5873808.356 59482392.02 46526322.95 65527929.77 54038847.07 37419234.43 36662039.08 107416501.4 74236727.2 257970319.8 226412632.2 49363266.4 24744292.1 216522005.4 154156654.8 60403099.03 50151514.88 150150890.9 116458419.9 54077848.49 32433394.18 29991649.53 22264105.97 30649141.49 18615111.93 62595316.19 43577091.66 34813869.37 29326068.52 45016296.19 9441164.132 108577193 60201247.2 122605022.2 93743654.15 323673229.8 240556640.5 54221161.48 45194186.97 15954685.2 15307991.43 16267161.59 16416698.89 15880761.86 52781481.59 51583585.64 51249352.84 51682378.99 53652360.77
Allantoin 48023540.14 10378104.79 84976774.04 80460024.83 53514053.83 40368552.56 91388831.76 80381108.56 127899265.9 24041011.61 37551439.89 33880801.26 43573986.2 28830481.62 78744694.62 106153437.1 114356153.2 84723877.97 143977747.8 112673536.4 63679450.56 35866267.45 63013702.81 46207121.53 68140122.95 57598520.01 134370398.5 102539775.7 121735732.9 78442490.95 214485122.7 45756012.65 210319727.2 119363833.2 180139681.8 153181105.2 366745942.2 288714577.7 399805321.5 307166437.3 550634.2461 95468.2102 427845.3654 180751.5791 149482.0381 103545027.7 67529991.5 66966549.05 78566375.98 135270530
Nicotinamide 81297507.83 5217080.551 178439154.4 157635847 123583936 96179502.35 171679889.1 143902955.6 231799123.6 107483305.4 155826217 149774631.4 181959802.1 63179994 155838219.8 105196418.4 64423736.05 60331427.19 71121440.23 55628178.99 120047756.7 90387853.15 157692447.1 130762247.8 251312712.2 167285642.7 253629715.3 173483946.6 120281760.2 71679959.46 229733517 47806946.5 179940209.5 144399202.9 234110483.7 181279481.3 173044672.2 137670718 356575474.5 334712186.5 1215673.662 1141969.01 1552428.598 1666521.187 277731.8734 174838615.8 171808759.8 152684820.1 155658003.6 163958698.5
PEG n8 27704481.07 1363971.363 49038156.19 44180166.55 32029711.36 21626509.04 32565194.83 27488630.98 35816364.24 16439587.42 35676389.58 31661502.29 38677156.87 10139401.31 34924654.5 24653487.02 22395564.23 18691455.38 33141484.29 22387704.32 45662272.28 26558392.64 52398899.04 32498468.47 46331328.48 31365319.9 117651567.2 94509099.26 18898967.44 14721631.07 142106753.5 11376860.53 130545201.3 81177813.66 140506127.1 98791456.75 316767700.7 237441226.3 296369601.8 215525853 8091929.268 9401393.302 9304448.811 8377807.128 8197352.486 35605405.59 34590507.5 32229682.07 32066878.58 34327831.41
dacisteine 9963933.373 381745.4461 14366510.55 12381454.84 11631432.87 8339203.717 29157347.79 26400715.16 10818962.27 7381527.786 8912994.587 8448404.863 39825215.1 16225371.8 11860180.12 9294607.487 10781861.09 9921407.641 12947537.25 11357632.93 10534574.48 7033060.237 30703916.78 20868136.06 23013371.23 15053347.3 26203403.24 18222762.22 14489142.08 9828234.879 143615074.8 23722215.89 186270640.4 117009911.9 102599068 81827464.22 231919597.2 180788779.9 334505225.5 258817764.6 743364.7656 580206.9577 672583.8095 551384.1775 468340.1404 21402907.81 21573821.46 18947595.56 17876954.8 19173672.58
Kanosamine 781176.0585 167699.2652 8031340.485 1149537.812 1873621.749 1253645.122 13404058.64 2963966.116 3687680.789 861518.3228 2314060.819 1886962.412 8591778.596 40276489.09 76991894.26 6207374.218 17089006.23 59367025.02 63185080.6 54702291.07 49956651.88 3782715.298 46752848.19 2116557.962 3773169.009 3272990.015 7500559.242 32747690.7 5104781.817 2307749.135 21338380.03 627475.0979 9532815.296 4873824.953 53094195.02 7125140.326 88873838.38 69866667.46 87886271.69 68300335.64 414507.0124 122920.415 402941.9938 163644.2009 230371.9481 225717094.9 194169062.9 222932471.2 214389774.1 269753263.9
Bethanidine 5486304.455 219215.2154 43829168.48 36227105.56 14837900.27 10665936.87 112287777.7 91405498.85 1693826.043 674122.4425 6703489.11 5620101.733 34929302.43 9766902.574 16196188.2 11058232.31 39940242.59 33207915.41 29675593.91 22881681.06 21692269.5 15864113.76 58890078.85 38582958.29 4153656.479 4860747.452 301705669 213185156.7 5202762.826 3971228.041 45894692.16 6045670.534 28484767.88 19067093.02 8718695.713 9111244.285 163658756.8 131740772.9 201751441.5 163744897.3 45358.23253 98035.81258 219286.172 38987.66521 214545.4001 23712903.16 25028175.32 20890199.86 18704824.13 18436050.38
Atraton 143429014.2 15102439.22 183403900.2 189469753.6 137670251.6 132113823.8 101102536.2 102432869.3 120531251.4 64332422.32 152654842.6 177652619.1 140636928.2 55337819.17 110269042.7 88813670.8 108501663.7 90573045.21 129577578.6 129079753.5 171889527.6 137371869.6 126638160 100888055.7 171763255 129360660.9 100949460.7 91077531.59 100160792 95634910.46 257784459.5 39880057.56 224450757.4 186319258.4 112668563.8 111609982 283358476.1 236803178 108597966.7 103974446.8 79420571.82 106731340.9 89901048.91 101056185 16040599.43 88576090.43 87109658.49 89634807.54 96643046.34 95125302.53
Pyridoxine 50881597.83 11788889.75 84720504.37 67840053.39 13252825.92 44620103.58 91975200.21 78425723.7 119030100.3 59873342.01 51569321.38 56330453.8 60652515.54 24894371.88 61985412.19 40536720.67 42295257.67 29746719.52 25540036.9 21369824.96 70849460.17 43871833.02 88187166.21 61992388.74 113551271.3 76484068.88 41491974.12 30186627.47 70970837 29172886.51 80062099.63 12254422.35 41961647.85 29982340.88 313431044.2 296868455.1 144570895.9 85082398.19 97932748.03 77798932.84 1433390.481 181532.555 527902.3515 282188.8342 344110.8251 80313704.87 87310147.44 46423863.74 41588848.4 50984235.18
2-Acetylcyclohexanone 104531520.9 17755356.91 115320325.4 105396871.2 142710494.7 120957090.8 88489727.01 71758130.66 105285816.4 93994730.35 99957873.53 97675944.67 124882685 62607299.32 136032921.1 100566102.7 137932560 118295594.2 86417482.49 80902462.93 149073775.8 98962962.2 292261105.6 217429344.5 154697109.9 108617881.2 142005451.2 99281421.45 75293272.36 66772756.33 113962060.5 34599919.81 139995955.6 92681132.76 99445746.68 127384693.5 100758004.5 140066804 143193757 114041542.1 92379968.83 81348048.39 82819009.27 99237445.33 92546816.95 95745269.14 97616991.91 100549356.3 105558694.3 96581672.51
N-Acetylvaline 29282690.31 1942153.772 61347383.73 58584759.33 49082364.54 23863908.49 49203193.53 48963114.84 59089064.68 35391717.2 59650641.04 48954601.81 64316769.07 16293785.51 48539855.34 30338599.4 30935744.6 19183964.7 28589761.39 16924190.15 68806049 41976863.29 93958469.36 53928035.58 73244894.77 48066602.3 62809599.39 46758893.29 30478754.2 26343201.5 120638139.8 14208317.76 156717523.1 112077154 284119517.6 250349904.6 236920366.6 225889771.5 217027249.3 198428992.3 592022.4679 463941.166 145741.7901 141146.2778 397142.4675 36156691.21 40794573.9 46143051.05 35782639.08 36925615.33
Hypoxanthine 38304238.41 933326.1628 57309331.01 49809412.76 1032436.588 811675.5005 30444798.16 32679556.1 42518584.39 21082409.43 55307186.03 50215050.39 31936551.51 10692141.49 24336235.14 21976215.31 42302925.86 35294401.51 41628394.98 31529216.15 35364472.03 21042260.42 30879158.02 18259753.11 40376092.83 30325363.14 37914488.72 44109065.2 1315085.512 1640132.827 67890218.23 4868136.408 83719459.14 50892427.73 40376893.84 32877179.63 111221371.3 85261077.45 50537374.88 42460675.62 327763.1614 433469.7026 62243.24438 277842.1093 89182.34528 262686642.6 293354779.6 275436748.1 199743572.2 226095174.1
4-Ethylphenol 88448689.92 15006639.87 101141543.6 85138787.42 115315248.5 99205153.03 76487286.25 68556055.97 99459548.93 79652164.76 82196629.39 86404939.38 98038451.44 49414579.97 111880214.2 81581672.95 108038980.8 90444975.54 75353528.02 67871003.02 126478674.4 84780584.54 288941678.2 205304826.9 126099155.8 88418833.09 116135073 86929210.65 68904230.43 67540016.3 99840672.75 19536350.23 116095026.5 76347205.3 113080969 108432178.8 125640066 115970989.5 130134755.5 101895112.9 75995060.71 69665011.19 68474992.71 81197819.95 81073406.34 81097364.22 82789295.06 86147244.91 90725545.61 82596570.48
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide 75989557.67 5708204.683 62584151.03 64166392.57 281195784 201564329.1 128720688.3 109831403.1 136565286.9 83210225.78 73606876.95 62413560.39 140287455.6 66558219.61 33073922.45 31885854.62 263013661.6 278496256.7 131149861.2 140617867.5 86558656.63 69580873.08 146013308.6 96484776.79 52306708.74 54474483.74 53653171.74 52670424.03 189101802 133605307.9 112509967.1 102532868.4 235997843.8 190885672.4 78764512.62 75310464.46 127062331 110204694.7 116899080.9 106608621.8 55398.37147 66394.4492 45923.50506 237401.3196 41449.48545 165469917.4 176468170 171992943.6 145829577.6 145608127.4
N-acetyl-L-2-aminoadipic acid 78816136.73 747946.1512 73318552 96745806.18 14808578.07 16233379.18 39964600.92 37894815.32 78275236.08 30814860.98 85578901.07 84960611.55 46602952.22 17852078.83 39502034.83 44667273.77 69962300.47 55797899.73 74747194.17 62081373.94 62147155.5 29527101.97 28533831.83 24620289.84 75769761.97 44225609.14 53650032.34 61176393.55 131181854.7 4903264.027 237730431.1 39436111.83 180443072.2 117325922.3 128992974.8 74388172.54 225182734.4 121227481.6 152283152.7 71299053.27 251844.473 118205.143 320885.5809 152869.5288 172067.1194 205254716.6 148061039.5 100778753.3 102121129.3 236088835.3
Glucuronamide 59813423.56 3119873.751 65337578.65 47690261.51 66836596.38 77546125.54 72891994.54 91428102.84 110019465.7 77596570 99114659.3 51031107.24 142294959.6 42995274.78 62107765.26 79397630.08 63138341.59 56373170.62 83485906.74 36531654.64 57070972.23 55586479.83 65713659.75 63109743.35 46231024.43 60448094.4 52723073.89 63420560.41 93496871.24 75232264.69 249457208.3 39272441.65 167006691.1 154434742.5 118708813.6 133676222.3 80629138.58 110199308.9 141654079.3 155061645.9 206645.8844 165692.6938 235847.7408 184562.197 175936.7053 49342406.25 51963241.51 49049348.79 36307903.62 46505910.86
4-Butyloxazole 35839728.4 3935250.453 58046059.21 50997025.15 36725804.93 29833832.18 54252052.88 45361959.9 61167917.47 30654060.47 36909111.57 30756009.8 56267531.08 20992273.84 67053314.36 49682518.54 34959498.21 28452717.74 55655549 44409098.85 61861462.5 36006452.87 62111882.76 48523730.88 65896559.66 37335687.36 66299240.87 46295454.24 29779788.68 22688030.54 276492893.9 47727455.98 103736406.4 79724731.49 172585962.1 148622174.4 155875324.2 127382830.8 196222310.7 149561633.3 3087428.593 1834230.056 1131725.689 2289551.624 1993223.721 28615219.8 28723614.16 28197821.69 18668643.79 28008663.48
4230434 54335376.5 2326805.057 99956527.23 100865424.6 65080535.58 46585311.14 42304550.61 43496420.06 83006429.88 39969522.75 87997182.71 73702962.47 63260214.75 16135035.06 70001320.74 47106054.6 61990647.42 48456566.81 44241643.31 67502398.17 74435576.55 41637220 51695965.01 58352332.92 78825364.95 35589973.24 40480452.35 57740381.29 62462976.2 61576286.9 225001488.8 13256793.79 259354271.6 116619519.1 122182163.8 65893982.93 147776250.1 116893665.9 148949799.9 132755374.5 85260.74234 57251.51031 1541192.104 66742.12953 72463.41015 155266633.8 189739242.7 128336528.6 54171016.31 98434518.7
Uric acid 123099070.2 15099191.96 221131576.3 197822796.2 101161660 77872821.23 150625912.4 106893790 183227601.4 92506668.89 162552463.2 145407379.8 112707677.3 27197625.78 63152764.56 54902412.17 90330660.58 82753167.54 138489696.4 113716392.5 168605705.7 107737432.7 81737406.41 73201022.74 95957871.05 63385936.46 125404059.6 57413014.65 153184919.9 53944161.26 275829299.9 16260694.76 211486575.2 80715635.99 91361378.76 24700127.43 83474482.57 77229807.67 92573040.43 39545641.14 121265.8445 110718.9276 119480.75 115030.0295 115708.6063 196409035 216147616.2 167174275.8 106606671.5 127603020.2
Arecaidine 41125268.89 2161250.395 33172021.93 27693801.27 74432590.35 63433728.96 34940094.25 32292021.53 55589822.99 35374797.92 44151576.64 40238291.36 41250053.01 11329502.1 33859835.15 27636545.07 133735925.8 111286351.2 51640037.08 34749477.83 48115976.35 31869174.94 36655661.66 24577350.12 59772906.85 30147800.54 35974950.71 29277990.74 42617607.96 32403641.65 242058551.6 28858843.41 190073668.8 141910109.2 202360906.8 189991867.9 132796490.3 160281674.6 100345764.8 116815178.9 1587672.83 1087018.705 1200757.001 1019256.943 768800.9216 30052470.36 31002202.26 29748968.21 19204770.56 29723134.83
3169 105217817.8 19559475.23 119430692.3 91233060.04 139356852.2 117709474.9 90886999.86 77285618.18 100290808 93242806.84 113497606 90346814.19 130933234.4 74519334.79 134016651.1 114245853.5 138579256.2 129154285.6 99606094.33 93770728.88 143331025.9 116673624 262245938.7 228064215.3 137204057.3 98659451.04 136690098.4 122809859.4 80460552.01 95347912.11 109207972.2 30901031.03 135004149.2 134165932.1 160265447.2 136195783.8 173391361.8 134190617.2 85504122.8 93915546.34 111613429.1 95078040.99 107386059.2 109899537.2 112660166.1 118951236.8 116298604.2 107476757.4 128970894.1 112592730.3
Pivagabine 46928181.03 9237341.289 68982549.27 54633395.44 45646253.98 39395187.04 22402561.39 30540566.4 51587951.93 37552922.84 57025130.33 58366878.43 65576659.89 25010219.89 31374961.93 40642147.05 24807957.39 32931721.91 32763664.84 27261999.75 54350550.14 45932421.67 78318691.53 76358852.8 38781365.98 33413865.01 40924741.75 36645943.29 29738399.99 15138888.13 105809798.4 20822369.5 93880342.49 67391775.85 73964104.46 57226561.6 252266811.6 190588930 79978455.9 61383688.87 31323568.9 28345416.29 27363925.64 40169520.85 31244399.66 25626843.75 26965744.66 33610613.63 19172033.06 30753470.29
DL-Tryptophan 140355303.6 6443247.918 127243344.4 138215401.5 143343541.3 101568229.6 239840686.2 193583068.1 263485589.7 68815317.24 111762785.9 95885545.41 162171666.5 61550239.49 200607497.3 169328810.2 164590796.1 120999031.2 211441149.8 146124979.7 212206876.8 103762955.3 178876609.1 86604388.24 200314222.1 118077672.3 45977295.34 34625719.31 202763644.2 145464847.6 146021420.3 12327381.24 107044562.3 43379561.8 178488323.8 124519806 136727574.7 99822493.17 188057630 126452009.2 223991.4765 128531.7584 275154.6123 186068.3712 140094.5695 217414072.9 213192534.9 210550828.8 148915866.6 230825665.2
trans-3-Indoleacrylic acid 135605215.7 6046670.762 123287339.2 135412088.2 135814306.9 96701126.36 232619801.2 186677822.3 254892412.7 66296402.43 108606095.6 93123126.51 156067544.3 58316297.82 194107247.8 162897209.7 159301258.7 116590559.6 208083526.6 141801255 204442392.1 97482062.2 171627596.9 81355220.31 195781029.6 113118413.5 44846389.24 33339148.22 196381287.1 140394448.6 145321006.7 12374884.28 106375787 42584787.36 177182452.8 123226769.9 136423832.3 98812688.96 188248106.3 126524527.8 196404.8722 89316.46756 195267.0523 140002.4158 125461.7037 211451473.6 206399596.1 203225845.7 144762437.2 224996334
Aminohippuric acid 47922091.09 1293908.029 106986157.7 106970630.8 51901224.53 38370109.94 79423478.25 66575455.65 98292089.81 51158640.11 62093539.54 56172269.82 77435906 27487086.23 88519901.49 72764644.71 49670496.53 40568089.54 55417760.51 44600497.41 44498090.64 26295637.67 69931862.65 45538327.13 34574598.55 42837807.73 90879922.9 89654381.69 52297770.03 32179822.93 209503493.3 29375128 209566551.1 152385573.7 169853219.2 143766077.3 185757048.2 172946132.5 297345515.8 220105194 132047.3837 147260.9499 139157.2287 85611.70647 84137.17695 44681200.05 44802159.41 29958577.38 29343117.09 36028320.99
Ethyl acetate 53258433.35 9571455.494 63519288.7 52891775.13 41295758.88 37337605.7 41430141.48 39001302.26 70385383.75 50710536.43 35657836.91 31928966.37 49239696.95 21782370.65 58248052.31 47294052.86 47345620.22 42636524.75 29620721.28 21289749.46 46734886.53 32534731.27 73597711.86 57946383.95 92278531.23 61770974.4 164487574.1 136464015 47439899.26 47258464.96 73799407.17 14580695.56 65831551.55 48129233.73 113804492.6 84251435.1 93508238.13 74312550.42 319132394.9 287512472.6 34429822.25 22408198.69 45232746.77 26913834.39 31289839.36 39636573.13 45794700.38 40615745.16 31508322.81 33989021.26
Tetramethylpyrazine 60723273.23 2778619.941 35370569.72 32093679.21 138573557 109738748.1 59862321.15 53895444.72 140420203.3 86862338.62 138200295.8 122358983.4 74618178.18 26776550.65 75199564.3 45046214.88 56190842.21 40546835.99 40901188.02 33110431.21 84648580.92 54310241.93 72843766.58 48788918.46 128275470.8 72738809.02 45865888.7 27657627.4 126912131.8 85160106.62 84979832.71 13019312.16 244628060.5 173225679.8 182976498.6 146670862.1 34669429.26 28632677.57 105757111.5 114811047.5 230970.641 270571.5896 50895.08801 246371.9383 184115.1976 41602878.03 42800382.07 42428810.31 39033285.61 39945449.39
deoxyhypusine 4700473.029 96800.45977 56756749.01 36754583.56 33792098.28 11883923.73 12019224.45 8106380.205 20500743.42 684295.6365 24723316.12 17115592.51 25209263.54 1623887.377 37908972.41 12204868.8 27481444.02 23806441.78 10085595.87 6485572.158 24890763.17 12329343.82 48606753.04 18181931.51 49289143.61 10420959.24 24281343.87 11616309.9 56825621.82 26329935.57 200915180 7770427.85 262609593.5 133370920 47523763.52 35604183.92 52761198.49 49940254.42 41263137.92 43826010.96 47388.84172 187994.9623 41587.53162 59591.3146 169132.8518 22910896.37 32196245.23 34941162.51 23986789.86 14538687.57
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 36990115.73 1561311.719 116654591.3 97697952.29 69518707.83 72926711.52 88960363.22 71904169.1 62901877.02 8509832.638 34021944.13 40314195.67 64879306.7 19821496.19 58632894.2 49068971.85 43807779.71 35835223.89 77430398.91 53518887.19 72123042.05 38757402.82 103320566 61888540.26 49865932.47 37807367.53 248548054.9 227954629.5 57678993.99 45185672.34 59841753.09 7594824.494 106025509 76545610.43 37366868.21 32825139.12 132190006 80869525.24 151852466.1 129704174.1 105823.9739 64870.04912 146997.6528 57093.76796 64669.11072 66574985.34 68054552.85 57799748.46 48299534.08 61896413.44
butoctamide 114460139.3 16727800 179362988.4 152290325.4 198571888.3 144791919.2 141499531.2 126496799.2 131118246.9 81558442.91 65588171.45 55221573.63 87403466.27 26578783.91 94489775.62 36207088.19 80996997.57 46130324.34 18758242.68 14248671.72 221026123.3 112788411 219226769.9 136250873.9 204505609.1 70911919.19 212560620.7 112746912.3 149577324.6 132287138.8 57245510.92 10225371.14 62764485.76 44945196.67 46169754.78 29487791.08 59598375.63 41528873.68 10138704.2 6197519.945 94216464.53 83277269.89 84917842.38 90285264.51 45704010.19 97839805.94 100304669.9 88785562.3 87697675.44 86485960.59
Diethylpyrocarbonate 41433202.72 1444087.342 36904777.28 30712367.69 21914793.9 17364687.43 27158717.89 22735387.25 36091126.08 21504220.79 40249875.22 31835815.08 17602666.07 5302837.235 13684670.23 15231719.32 19382074.15 17826210.83 14895672.49 12409401.44 30369991.6 18832139.23 19866002.86 15037985.04 11133877.01 9691548.168 10305268.35 7318733.237 41868117.05 24022318.63 96685697.06 6559463.189 46505393.52 29702551.02 60611181.67 46201878.8 52918880.08 41158310.78 64680431.13 53418674.29 226861.2448 144959.3614 258619.6785 162586.1164 143967.6702 186083697.1 209309275 132794825.3 78220056.9 134146272.8
(+/-)-Camphoric acid 80958064.89 14033650.47 88295330.03 92379536.5 95741770.81 85402307.31 81687769.08 49864226.03 51142423.11 89838591.13 73250383.26 60681099.96 42614113.3 45438673.44 83365452.44 88680203.28 87820758.8 91316473.37 64979277.11 60704334.1 88320805.12 80120512.99 176304200 128762215.4 89670039.88 70628154.07 118829869.4 77896114.57 80487482.87 61375311.43 117360887.5 49853703.16 199038621.2 149760664.5 152438592.1 152755993 229278593.9 201706638.5 212894328.3 205839472 27865118.5 25820134 23714349.62 33062487.09 25730271.93 49759762.41 54162979.99 61685080.49 56530324.15 53351009.91
N-(Carboxymethyl)norleucine 20857567.82 1175779.917 33866021.2 31611015.98 25808097.87 23928769.75 59703364.31 56660389.22 70475569.29 35477716 51286169.81 47819414.81 24886609.38 45858872.86 78214219.9 62742903.91 92501131.88 86618511.41 82581777.99 67731321.18 44172116.93 35335733.61 24949201.89 20170686.45 39637863.55 32038807.32 50708878.74 34381634.62 45741632.77 18864296.47 208627839.9 30663492.96 88586915.44 48164584.35 128607484.7 94734755.7 194755328.3 100721730 67456922.41 162109015.7 362987.3715 190793.2925 378373.7986 234910.3075 275388.7681 13700104.26 12923656.4 16239273.56 18779642.81 16480915.77
Isovalerylglutamic acid 9479828.907 856502.5017 64257918.16 39426671.75 33732257.94 20786695.35 42228171.6 37322332.18 22423757.28 16350597.68 44061284.88 36896283.25 92642344.36 20551449.05 49515432.73 67761301.41 33780979.79 27047896.31 38488771.52 21827819.03 38450266.14 20888858.54 77466022.28 45165657.73 36588465.77 13071797.91 39986545.73 19512682.16 51709674.41 5586421.208 188223027.9 14209666.21 155954712.5 76156605.39 224334413.6 1467244.996 151090579.6 111761189.1 240063888 204955145.9 128749.0846 50966.82394 184815.9723 91921.36277 84225.59514 21434890.87 22566119.12 17664009.83 8964264.884 20388496.54
4193 57658853.88 7058483.328 73227924.59 62395969.01 58295678.01 45261875.82 49874879.02 29303991.58 73913777.44 60504171.54 58185345.79 43285620.56 54934258.51 31259911.06 58461005.52 64220591.9 55143797.06 62133979.1 59854814.96 29572878.52 66041752.09 61124670.89 125818175.3 61549447.72 82669233.99 48091880.18 96017122.51 68671147.26 59595893.86 30319268.44 108048182.3 49949184.4 230297751.6 164692555.9 92620059.21 167485955.7 153870313.4 170963269.1 142739688.4 142005716.9 24134245.61 26447645.85 25230089.68 30853378.23 20723330.57 52565321.37 53337194.47 52694064.87 49834105.14 51000281.18
N-Acetylputrescine 43856668.83 3658421.068 69321205.64 63348782.97 75541093.96 59780343.08 45523030.92 46781347.01 74239305.93 30008445.05 67835931.49 57756187.93 46070140.27 18492866.61 50972934.4 48420177.48 65558358.37 55754548.38 56830240.92 54471018.44 58001329.16 35605996.17 70311139.57 46859074.8 79791316.46 56655469.49 71961467.22 61779191.86 87590631.74 74245397.51 172688640.7 16568448.64 149981168.7 102983036 131938631.8 98300399.14 152856381.4 151602119.1 242884256.5 178356587.2 144302.7084 1464155.427 483902.9451 1705370.122 2223174.898 69639683.02 73261315.61 65718228.75 50671979.5 69631572.09
Butyryl-L-homoserine lactone 33622573.63 4985885.032 52589360.48 48719244.31 50205370.26 41468786.03 58759214.16 53554265.12 59545677.74 43438261.78 64003329.39 58789779.36 112184630.3 53737914.53 60561831.37 56485386.62 93948703.59 89781835.28 81352417.15 68758318.5 47733236.47 34913875.73 71594470.01 51640019.6 63291655.75 42115767.27 63232371.42 52696188.09 38623476.96 33504468.23 142283148.9 40821482.23 182555349.1 131422319.8 135871728.5 118000392.8 222996875.8 165473641.1 237194150.6 199210966 11450424.22 11410337.28 12501796.44 11585795.73 11569750.57 21589281.58 22818996.42 21835152.61 22963718.23 19438902.62
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one 13939906.65 350899.7541 12440915.19 16067797.27 9630490.693 18213908.02 8898925.188 10291022.66 15555275.32 16268936.56 36954858.87 33258696.15 47566654.62 29714771.81 21390870.9 19066521.75 30835075.36 29235745.37 29524132.9 32026563.06 33269151.71 13255200.44 9651589.636 9000810.376 2934529.673 13370187.9 6398878.513 11415983.3 12333813.4 2641132.075 110231014.6 16682176.61 206863669.8 96993421.21 55883135.91 30874835.9 85994678.93 46533963.47 70249458.62 46081985.01 166616.4352 100541.4574 197277.171 123261.4612 132546.5828 10807257.26 12959915.37 10151661.05 3563099.881 8848697.108
Diethylamine 72894457.54 8307468.128 106225190.8 86584590.24 106492381.2 82496597.51 99196329.73 85608077.24 99414033.11 58583354.07 189584629.8 156806990.6 99351287.82 42026929.42 53615247.87 79026994.19 76608746.25 83046598.83 171047264.8 173689233.4 129280158.4 117904219.5 98530466.39 67727762.78 67040094.69 2770723.386 76565180.8 51762792.22 152228573.1 96681329.85 90759386.38 18011079.01 157307843.2 128586515.5 83404544.51 83054183.99 59736991.36 48962873.21 63332179.02 62288357.97 8132803.485 9835115.706 5264536.204 8035333.672 176472.9756 36834148.05 36407776.32 39263137.2 29399247.39 40926486.36
9-Oxononanoic acid 52295826.77 8680634.484 66801802.18 56694162.13 77154950.14 60581354.5 61632679.48 57842127.75 61744594.22 48161427.83 57722739.07 53841054.3 80412277.35 37914312.78 78513090.03 54241083.09 62729470.71 55170115.11 47984984.19 32988703.38 71599638.46 47216199.96 143851097.8 93592131.57 84746233.64 62582518 64782068.74 51523572.38 56785078.99 47499337.87 87126998.31 16995137.45 109513773.1 73605530.07 112794652.9 95585692.49 87598157.81 73455311.63 220527066.4 181119140.5 40352404.57 37628063.96 36917956.07 42917747.43 41500894.28 47608720.59 48534355.75 50508372.23 53610972.1 48641429.89
Norketamine 2075560.941 148684.1518 9407538.972 8546746.436 6784538.181 5996802.467 2511870.305 2449791.514 12937743.91 4457324.173 10062548.41 8373184.247 6558728.039 3842253.43 13630573.25 8697778.906 3424931.095 3437633.698 29506142.93 22723505.8 7854350.296 9465111.975 2760291.236 1835818.974 36103748.08 27676627.58 62639648.65 61925402.48 8322790.007 10847636.64 32273861.57 37890322.07 112855948.8 126614149.2 12009301.85 8765974.415 202618496.4 158148277.8 11868323.08 7812206.291 117673.4745 147017.3151 102303.6746 115751.1367 90819.61394 3643517.776 3099006.255 6250132.477 9259270.312 7689977.767
N-(3-acetamidopropyl)pyrrolidin-2-one 62595174.12 6164503.237 34676048.5 31704485.28 82957193.21 43176458.62 61428343.75 46710435.31 145120138.3 57647382.35 143478346 117702851.7 55961647.33 26001607.24 65467968.07 58118855.02 35779893.33 27839134.56 40328510.43 32508273.25 73119465.54 48723056.48 69675182.07 44169078.58 119877555.5 74703362.95 49075619 36985865.9 72733556.17 47688024.46 97707028.87 27830483.7 160357570.6 115367049.2 196827720.6 141580204 85087791.95 100674011.3 134060534.5 119835656.3 2597710.362 2874156.205 2215413.127 2678177.267 2553172.7 39927053.25 38849992.12 36449141.35 39692928.07 38466689.46
3-Thiomorpholinecarboxylic acid 20706184.44 1267538.666 34851171.12 27764497.08 131111796.8 47501758.17 80837452.97 53351912.48 80200470.76 20732583.51 35700185.69 29834829.37 68098007.64 14760251.21 31077540.28 31278039.99 23287537.34 97135941.63 126951243.3 78671259.13 73585603.71 53803595.81 110657988.7 62691747.51 202655263.3 3669168.858 51457594.31 35565221.22 15607710.23 96113897.14 6628500.276 1143081.072 25001873.73 10263386.21 17681402.77 14242943.95 13327996.18 16230443.79 12375509.98 12380526.37 51576.29576 65596.02641 45859.781 60423.65037 53214.76998 49104981.9 73228527.06 110847046.8 85129423.56 74651587.2
Styrene 45072455.3 2974554.175 57978640.53 56699603.66 44724080.77 37246423.22 71001589.92 69462820.22 80046277.9 61202481.57 65942141.82 70140162.32 75447891.01 37581701.08 46316074.1 67635985.16 35513158.99 30927520.89 37991302.6 29523027.14 42484893.69 35757099.1 77319832.75 54910636.87 61516290.75 45422492.64 57011120.2 56454272.83 42656947.81 31524337.52 160981069.4 30502045.18 167677397.3 112410483.5 199699028.4 170839851.6 147215241.1 111413460 191419617.2 161023058.6 8310972.136 862389.6543 9279723.042 1734461.712 6687148.518 43325165.66 48732869.32 48432254.45 31536536.73 39506373.11
2,4-Quinolinediol 32775641.56 4183031.594 19274041.3 18878158.04 25855586.68 15189876.86 26651313.15 24946955.21 56718703.36 44022563.4 41758875.44 43757023.15 12719234.69 5384524.689 54799705.12 41967909.36 13934014.14 13565451.89 52495955.23 47594349.68 59481014.01 44383954.92 5034379.581 6318892.519 19175224.41 12331174.18 10557083.94 8546583.328 24209155.56 15674744.06 32128914.12 6319953.876 119647400.3 92884841.37 200003597.5 165259098.4 54510146.2 44272273.72 45142617.67 43839954.41 153613.9509 75087.93171 155102.9375 109740.6347 129657.775 17164026.38 17536575.68 16131716.83 16802986.89 15748055.04
Vigabatrin 12829670.33 894305.6849 841116.7449 10095721.48 4994669.329 1165315.55 5099174.381 5423453.513 887285.7886 505618.2668 501059.4757 409073.5902 3091594.813 1807692.78 4475116.027 2078846.129 4584364.201 2850953.466 665154.1757 1363310.221 2357302.307 243808.0542 7304493.453 896092.8942 9882905.833 8885399.731 14135623.45 20401979.78 4669008.937 6137480.747 440880.2079 2928968.207 22977134.44 14015686.62 9455458.251 18089641.26 18273751.17 13741658.01 226948260.2 196081612.6 4394574.115 964121.8208 4839008.961 4235165.907 2919580.783 17726931.32 17858705.15 15776479.05 16718726.87 16174721.13
5-methyldeoxycytidine 71205873.82 3758997.825 87665382.86 54451826.34 1945107.604 1579222.041 65235216.12 65201330.96 94745810.07 34713050.07 27875528.86 31105717.55 35781213.47 21211611.18 52047037.36 51877980.85 118235299.8 94331769.93 69647712.75 57760911.26 79016731.05 40740422.17 71151670.25 54308575.41 40539056.79 65298933.87 93574829.96 104904243.3 10068656.11 4059588.08 145903065.2 17322285.1 113236867.1 90141610.34 110807688.1 114544110.8 193846201.8 155086128.6 245180263.2 187740442.7 138505.8439 62332.97025 139534.1617 102053.4128 88302.47812 130904722 125877384.1 69768769.12 76503764.5 112377662.2
DL-Carbidopa 14418244.01 1159661.239 15202195.77 15409135.75 20289972.45 17416451.24 19738765.65 16371529.2 22833643.26 7095622.488 31897320.31 23118160.27 26013726.8 17883697.05 55036863.86 36583190.65 95564994.23 70851598.16 94924058.85 73311356.75 27426545.76 16858356.05 18740445.05 11217353.44 28043240.99 16769207.86 22470912.46 16881217.4 27972775.61 16383627.82 160836704.4 14767663.86 149489048.7 99570325.41 75766779.84 61656767.1 88124752.41 92062634.74 100501971.6 70841997.61 101997.4839 66970.80931 106904.6187 73598.30792 80557.11844 19715825.12 16004207.53 13261403.03 17590485.32 20889387.8
benzyl alcohol 10573878.49 762033.5943 15980004.86 13322072.14 38903727.35 27138584 32119918.53 28538222.7 41469983.63 21812550.52 17223600.56 15171517.81 43188968.91 14722690.27 12302822.79 9710556.904 40075408.88 30025434 36203090.5 27403363.62 19138060.48 13222147.14 39922312.96 27678562.19 34935783.92 19652563.14 18010315.79 17861793.44 33952843.7 23415333.17 136955072.4 26315017.57 174376138.1 121293905 87153599.37 77897529.06 125611489.3 112869938.2 155193816.5 140252612.1 166960.1592 198939.1024 173560.5039 218398.9283 108759.8981 20480367.86 20879675.17 20752536.27 20502240.65 20034370.7
N,N-Dimethylglycine 10547869.01 535651.8657 77578160.18 73323874.37 20614507.61 16164368.27 25030584.22 24121563.68 38477306.8 6192756.665 31047632.94 29519775.5 19851998.08 9978693.222 59088993.22 48756517.34 33710286.93 22816073.72 15087457.75 10656998.53 9752497.773 5137689.22 17641652.08 14277762.6 12725529.54 19947186.88 56491363.26 57253494.92 22425801.28 16641975.21 41430742.97 6761754.343 26094372.45 28417760.76 71157820.84 54211371.01 180738117.2 135800173.4 68317161.31 49185021.99 702503.7316 442799.3651 622204.0698 40589.34881 40528.96852 132357520.3 129172696.4 104421050 102106785.9 109354491.3
N4-Acetylcytidine 29444745.03 837554.4531 81486136.54 77474425.23 385077.364 411541.4923 41620058.2 35241130.23 55949874.98 48296316.81 39578498.72 37766028.47 42653109.41 11244605.41 61467242.14 45163943.56 35406100.71 30247162.04 35480460.95 29817705.4 44043065.31 26175577.09 57100504.47 34579340.53 58875871.01 35142590.64 66229469.35 54853043.16 15480062.91 8838326.98 165048681.8 18605659.72 127981992.8 88686524.35 77618780.8 70127530.28 117682018.2 107133325.8 155666375.3 135575008.3 71703.25074 65849.90116 80468.9055 60698.04449 50509.24788 43159793.67 43678694.16 32171372.79 31147930.34 34282945.34
methylguanidine 26322588.67 1535859.09 48412806.77 34857492.43 76306015.82 54744618.92 94223852.47 77166152.18 56613610.87 9472374.623 31270590.57 33301140.06 61777932.45 24572264.55 37120563.56 32417087.27 54476535.38 44205390.12 39389662.26 29181307.12 45886355.77 31451275.29 73281194.85 54328664.34 43151846.29 30258610.31 81048275.35 70338887.84 54618628.65 18430796.44 100949864.8 16726065.81 115960079 94673078.61 146072220.8 126978543.5 130466260 106521500.5 196822110.6 129770896.6 210097.2476 122933.4144 75932.0991 90179.83006 104270.5343 45839967.88 47050578.21 45699797.74 39381128.85 44320791.82
Triethylamine 58450269.21 4320528.671 63108012.56 38907784.47 85401964.57 67844741.98 69213483.29 63932653.44 63374720 48783800.67 76207899.28 81749659.92 106269781.2 57883401.51 48409204.06 79573906.6 115211906.4 101553644.8 192141124.5 130356786 136139747.2 92501940.96 94898954.93 70600348.82 38847832.76 56173677.07 37849652.69 33551895.87 66541973.7 45380471.42 34943683.22 11008368.01 109179146.3 87531351.56 79105344.74 90473080.3 31476703.99 43633714.64 25764673.4 24389719.97 5787965.668 5528411.43 5581422.476 5515505.156 2396395.122 108247872.8 106985621.8 130029943.9 83677627.93 132577785.7
salicylamide 26317941.59 1497738.899 52349657.64 50845640.9 41956986.84 22778038.92 17539237.71 15240745.8 37668998.82 47615419.21 42781536.48 33733067.9 44644005.7 7913217.235 21507589.4 26123185.96 25985899.06 28747927.74 34532664.75 29207095.89 29980365.28 21879079.06 35866697.14 19671796.9 32480511.56 17334334.57 23334742.85 21524957.84 34404579.23 23516941.8 178884704.6 23498228.68 135577680 87156968.28 78380391.03 86462706.08 95534841.66 75029035.46 94470114.78 71143929.75 84551.90455 114156.4995 73316.95019 72064.08837 186371.5893 22391338.88 24685728.89 27928732.89 22956409.15 23367588.14
(+/-)-C75 22871600.99 1483435.25 19227015.53 17941100.9 61403208.16 41598459.32 54154495.6 32198224.79 62962201.82 37027564.63 56034143.56 45406512.81 33228250.65 7424720.015 63163503.32 42260360.8 42797938.3 33663043.26 48932492.2 41721085.94 48934877.61 40399301.94 28136864.16 7142638.139 41815426.13 39036276.73 38459700.31 20276914.04 37151357.22 78582938.65 143676638 33028742.76 84195422.81 66875057.16 180416958.5 101144787.9 95012864.9 44661968.67 73367028.07 59190300.56 1545072.428 923352.8164 1993792.217 1218354.489 1379572.145 17728525.48 16661142.32 17567324.88 21791494.01 19042469.03
dihomomethionine 21192318.68 2324695.588 118256782.8 108455273 13519092.96 9171161.958 29080713.61 23249255.24 37420152.2 21293254.62 39793414.18 39595787.21 34408277.11 15039677.58 173998936.7 115457276.6 23503299.11 22787755.9 28128497.81 23192266.33 21962694.41 16430920.47 38314393.24 30603982.35 45785603.06 24416265.47 90431473.03 78425179.38 19292189.49 15269667.82 61553496.82 14495881.56 87203025.01 76817777.42 48001594.36 40290754.22 88961633.55 70429235.69 57445806.72 51542670.67 138734.49 101206.7518 95217.19112 110937.4084 88580.61577 13798269.91 13396414.21 13568750.72 15202361.37 14312931.23
2-(3-phenylpropyl)oxolane 16486991.53 1314705.509 18481205.91 15187501.25 27476956.41 22446369.18 12424096.25 10960426.02 47123941.25 34193633.16 138414057.7 115161290.3 21701349.65 7993972.372 100092973.9 76597420.23 23566308.94 18293611.47 66131989.65 47339674.78 17895315.62 10664969.11 15450820.2 11578182.96 12432359.41 6675842.48 26563239.5 18065634.62 9422361.419 6844050.117 18130740.09 2303883.065 53999493.95 34875418 48785984 34676819.62 177099143.8 131520959 24618865.32 18632794.63 4293714.403 4506903.581 4258369.739 4166553.618 4503724.313 20637279.7 21230600.61 21696220.33 21998956.54 20433951.44
10-oxo-8-decenoic acid 35962107.46 7684687.733 51968069.57 34917367.05 54110205.6 32401687.78 43109435.01 33393703.13 29209725.49 20456800.54 41095274.79 38494548.14 59827820.4 28341844.76 37514365.39 30070225.14 45715767.41 37556186.97 35483500.17 23707340.21 50252246.62 33008528.66 94018460.21 61737269.73 50621584.72 25277338.38 58079782.77 39857875.79 23259166.37 23805909.02 115903322.8 20053938.08 126395066.5 82874777.86 82982707.13 67480488.63 142904482.3 110558418.8 180826752.1 142214689.4 40411410.42 36530612.19 44929279.39 41468329.28 17830930.48 52274180.7 53314050.01 43665412.61 41756366.3 42995618.24
3-[(3-Methylbutyl)nitrosoamino]-2-butanone 10370020.2 1085486.362 16640123.98 17454778.34 16342070.37 12213668.32 11154542.5 9899538.296 10956287.12 6056141.225 10685315.49 9912054.59 12933969.9 5716141.256 23392597.67 12557783.66 11651613.95 10430944.15 9989124.605 8187138.165 14423881.15 11461819.8 20696561.59 15018501.95 19413866.52 9773280.538 17655206.5 13076443.37 22698441.22 15719819.78 52391658.29 9255113.807 89771675.48 72939991.75 62216195.9 71361592.35 47316026.27 33392399.98 170730570.3 132954149.1 479596.1976 145412.1524 51800.12552 44124.44104 349264.8065 6561974.705 7515941.915 8344216.761 12211713.29 6472350.178
2-Methoxy-3-isopropyl-5-methylpyrazine 59860014.22 3927165.285 31281466.31 28364675.69 79401571.26 40051715.97 55428634.23 42095352.66 138200669.3 49191548.19 140526147.7 114344374.2 53840682.95 21102284.55 55839611.66 49876179.61 29873114.76 25821118.83 34269655.18 26957869.58 69438213.82 44964199.45 64194807.08 37448170.18 111490693.5 66961458.41 38226340.03 32178304.26 68814072.48 44240861.61 85433659.76 16707424.36 152348657.3 107935374.3 168176605.4 124918850.7 37935089.93 30969895.96 112023497.5 87489239.27 52578.4842 132563.0414 48428.17017 49718.90577 653815.5368 37060108.35 36036381.65 33446240.78 31899081.4 34911018.22
Acetohydroxamic acid 11058889.74 687357.5327 16357809.44 13951796.35 39018458.93 25967749.75 28524468.09 22037906.72 35422225.15 22832215.61 17146294.96 14717222.75 43775292.98 12783624.88 10614115.79 7189870.453 33333766.19 27433487.29 28711354.55 19999236.08 19236830.8 14006867.84 39717178.85 26047907.02 34668824.53 18692626.04 17364617.96 18510927.44 31282637.92 20605528.5 135020585.2 26157095.88 168560554 124459014.2 76960714.44 76390922.89 121102798.8 114201875.6 144157653.2 112618147.7 86761.44257 82993.95722 151128.3007 70430.72655 60379.07797 21755183.21 23085109.67 21471733.49 19402995.19 18970649.73
2-Pyrrolidone 21584544.78 1554199.653 42061677.34 32481675.9 52053883.41 42831045.12 41041535.66 43206036.17 53125017.76 53976688.84 30820067.74 31175695.78 48057749.36 20449491.9 45537955.47 49006268.63 75343678.24 67873542.44 29258985.81 25734412.06 31228592.79 22709561.73 50862904.71 36853161.32 30052163.28 36101763.43 51048495.05 45524887.5 49890652.69 24424648.38 111495096.5 25671017.65 126669691.4 94252121.5 157903503.5 163714746.3 117989653.8 103771491.4 223732884.7 150366831.4 355403.392 185362.8009 402953.4116 137269.5935 236469.5013 28064394.55 31439513.3 24926978.36 14465524.03 25358827.78
pentahomomethionine 16325718.75 3349493.587 44043157.13 35802187.51 21541983.73 15906464.79 29268658.72 24698986.82 52824587.31 30616252.76 20889181.8 18667188 29911408.21 11383084.2 73508954.45 55671728.34 22930964.01 18117751.71 23979340.48 17529100.9 24946400.88 16872637.05 34276233.42 23325573.46 43871813.89 27269799.61 53524456.62 37823635.72 24080112.88 16393037.64 113115245.1 17909456.99 100986108.4 65159057.96 112672796.5 81729908.3 141730681.5 102114520.5 167292984.2 121219506.9 104990.3327 42445.02095 45951.72384 42383.37898 42331.70524 19579649.2 18929909.33 17153708.89 18375059.99 18400166.04
3477 14088231.3 204695.6316 13666943.51 13014830.59 16365647.95 14925957.14 14332024.04 13909519.69 14497988.14 2491252.061 24129865.25 27407535.76 51593139.07 20103185.29 44673557.86 38272498.08 53649889.37 42858846.35 55122949.23 52833216.52 21482704.76 13155851.91 19848256.49 11982164.42 21019909.12 23139743.79 20763883.5 15058172.74 31934819.5 25121638.73 141655445.5 11460757.66 109535773.7 138961568.7 63825223.25 47835388.04 111915385.7 86102711.22 94428653.81 70282561.23 57053.01752 35335.6783 47661.01886 69252.86004 121055.9915 32546639.47 26375917.57 29282415.33 30310484.74 39962034.48
Inosine 20919107.88 1049663.967 19435158.65 32668437.13 3666450.741 2746384.87 20652295.53 16351806.93 25419282.63 7735456.545 23782670.84 18048727.18 13496501.29 8076976.432 10865618.45 12171926.13 20009224.3 18023488 21985913.43 13245403.84 16509099.92 11100566.65 18091847.78 9364696.444 17550009.95 16669123.3 18412070.82 22092918.42 4045492.125 3382809.856 33446225.44 5822481.586 45442182.84 21961441.23 25327567.9 20341664.56 50666191.15 37327894.31 36841808.54 26314615.31 199831.7217 174804.0512 228899.4993 199205.3281 179137.2055 152824771.7 166466156.7 124237686.2 64629754.89 110519521.2
5-Pentyl-2(5H)-furanone 57670426.16 9085456.611 66169494.04 53492835.96 82095218.09 70997102.59 71159784.16 65822573.68 70093200.17 46156085.58 58675353.32 60335806.9 90534088.44 41937216.97 62161195.62 53305141.57 74979543.11 62159958.32 73822334.14 56862261.62 80218317.06 47619740.55 166628682.8 108599885.7 96931543.17 68284221.03 61652946.29 50513486.57 45980198.25 43331133.23 77245317.25 14301593.29 90730855.07 57450218.69 84780308.69 74547216.64 92122073.61 85963226.46 122686445.4 97406246.21 42107009.19 37524430.65 40002580.58 45077521.4 42328432.65 51652941.01 52236313.32 53657672.04 57712180.05 52417209.08
val-asn 8334114.306 869773.9733 13789628.94 13600565.74 26012965.22 21197020.42 11314511.08 10558523.46 10228540.79 9256776.367 12405682.12 20148527.13 30777964.96 14102005.74 31192647.95 50348233.01 49986930.34 163955279.5 70453543.86 90695763.49 20400797.2 16480574.81 12127876.97 9851294.385 3318448.602 12441826.27 8474956.336 19091085.55 13065086.81 15210556.16 125752750.7 17243045.59 125913043.2 94277287.63 47550410.12 52546537.24 84097426.89 32993424.74 78965576.33 81068490.96 94272.23515 48186.41187 165719.7368 66707.99656 70840.92465 18153051.63 17010392.95 7823455.653 9964611.581 15833815.97
Sebacic acid 24705718.98 1777580.976 39871829.06 29398267.59 48036692.43 39604763.86 59956603.28 53061835.44 80369188.14 87255682.64 40991569.59 43266361.37 45871781.1 20418199.2 60754381.24 45081786.27 52607617.01 54725162.26 56597108.38 47618957.9 42286736.61 30903455.87 43869057.93 50902570.32 55842549.07 23947702.79 52722124.55 36546269.58 48273866.08 77682199.09 101484199.8 19555912.53 92147084.62 67987743.93 136826267 97575582.65 141581900.6 106160979.6 200210492.1 131665857.4 20635211.47 13560836.47 29953191.44 16507963.14 18010244.06 17185212.25 16979264.48 23021359.89 20923345.95 20770174.64
Tetrahydro-5-oxo-2-furanacetic acid 28621357.58 2257856.155 24934123.61 29298255.57 21451903.34 14484748.53 24272723.99 19761271.2 26360098.8 23126020.02 34136873.41 27847585.38 15897428.8 4986889.66 15302118.83 12808211.26 16060201.08 12809650.44 12707372.22 9613288.781 25222196.27 17496275.38 15772125.48 12958687.29 8579053.546 8330034.856 9007641.098 7466285.454 33228524.75 23826095.91 76798247.38 7530118.296 35201685.36 24258132.59 46769910.91 33347333.47 37855996.33 29819451.32 56596806.38 39360417.53 2998760.577 580463.264 3419477.693 2657253.63 169529.1169 120011128.2 127049299.7 82870928.54 67764465 97781163.98
1-Acetylcyclohexyl acetate 23058246.88 930936.0858 41870119.82 31973862 52969966.42 40418629.63 51253820.36 48760272.55 81427367.7 75241317.86 43404165.03 41362905.31 45685191.66 13863972.71 72693856.11 45520769.62 50935850.88 55284883.8 49746435.43 39361610.74 40852448.82 27568732.57 46153894.8 29643964.6 146996535.5 47815185.83 57269935.99 39138302.29 55144866.37 50598663.07 99884779.64 20648880.8 84754003.69 66619322.77 142103058.7 94514269.37 136255420 108109612.6 170652952.4 121545773.9 3638041.734 1045260.76 5000799.385 1685415.061 5107892.297 17372618.36 15262067.18 17850767.4 20988478.39 19829465.71
5,8,12-Trihydroxy-2-oxododecanoic acid 11572211.92 1286535.253 21097046.5 23017083.37 22850674.06 19187420.32 20578128.8 17693853.37 26501319.13 30463482.09 15291004.75 13075174.06 36162247.2 12533815.92 35105047.2 15703431.3 14048439.28 20249461.42 38460213.7 26932895.25 22597309.55 12451666.21 36446779.99 21018851.47 32154415.13 20823785.76 23171611.74 19747192.26 23131302.12 19218364.43 76782208.61 18066237.54 41125866.74 35041453.44 92551435.25 59495674.27 156198503.5 121573408.2 102459704.1 46827257.98 1873790.291 658020.8005 922264.3591 234700.1848 1319568.957 11612727.62 12577921.73 14121409.05 13269644.94 12058819.28
THTA 42833875.48 1019565.096 60245251.47 45959143.82 53187223.93 29939691.94 77246089.11 44028444.27 62301209.95 23850272.67 74702164.58 52302890.68 96943434.02 22668664.16 81172159.06 54596444.98 96725580.93 61424148.08 65258982.47 41413960.54 63153898.12 32311104.35 80066596.74 36046836.82 83240886.98 37097723.84 48502759.96 44925293.82 57953051.53 52877688.54 128470275.4 8337723.975 141434689.2 72434836.49 95031789.89 78290001.92 132739692.8 96659385.75 143308496.9 98838563.08 152088.9541 97345.24165 214569.735 112347.7051 124388.7129 59415665.91 69076531.23 49260605.82 34467541.61 42280485.79
trihomomethionine 14986758.19 1409516.534 72700578.14 64353212.94 11076495.75 7503828.833 19836056.44 18016667.54 50901538.67 24533290.59 49094281.18 43731365.98 19348918.64 7498633.843 154877729 103854992.3 23645194.15 20381173.64 32187518.96 27338439.01 20224393.95 13217902.58 17617384.3 14180148.65 41741804.64 28284849.63 62303532.92 54803794.21 18224704.73 16271455.7 47054853.53 10300152.66 54336356.8 48779900.1 65782325.41 52212374.75 82747492.42 79542162.63 46312209.01 49132482.77 121090.5768 56716.43781 70225.21534 47474.90872 47847.39629 14191639.37 13929149.21 12542485.8 10174963.59 14197872.1
Caprolactam 101395225.2 15605475.89 115891464.1 116613789.3 94834144.97 84644453.65 106901195.5 108403184.5 107194775.7 86614961.61 99496684.82 101458204.4 99203189.7 47409878.37 101609263.2 81174154.52 90229408.96 82966895.08 107229907.8 100476152.8 99421395.87 76033234.03 86444198.22 67714794.31 22941762.15 70377468.01 108056510.4 101891371.3 150851675.2 131122752.3 132356743.3 24905547.92 125144458.4 97615760.18 112278497 87357140.13 81825520.34 74681127.7 99334004.27 78372350.93 50677038.08 29786002.7 44766517.49 33867927.48 31520815.83 51098249.53 51953326.75 48131181.56 56447566.93 46408840.25
6-Methylquinoline 12647384.56 678539.2451 13532668.46 11065619.98 10650998.78 6911668.815 9680369.186 7231977.703 19851314.4 12668925.04 19425899.39 17841479.55 21159611.18 3971437.92 29479764.38 21414537.14 14912496.3 13525069.79 9331439.35 7562469.937 10949439.35 3698539.457 21922113.41 14313425.11 33181100.97 20543769.18 6039599.173 4772266.806 5737725.967 2000835.253 78678207.25 4165919.517 40481080.57 21736870.22 115509052.7 82383544.95 103632504.2 71804002.26 115283213.7 79019303.19 229241.5226 279200.2227 218989.2408 242665.1463 296238.6031 129481570.8 136381375.8 149213160.3 148476402.8 137700312.2
D-(+)-Proline 21776030.08 1365083.07 15799153.11 16350972.38 19138944.34 16277236.18 28819710.01 23211318.03 28801735.99 7360070.113 19501954.89 19021680.58 15717306.64 9270921.523 20379250.84 16125375.63 25184571.83 20941245.85 32419011.86 26975877.04 20426948.78 13670860.93 12978370.53 9881581.514 8716825.7 15116401.51 16835694.44 18507907.56 47847958.37 28398905.69 38029934.97 5047385.853 40176310.28 29298495.73 35206842.88 28026804.83 59945199.22 43624082.16 78542612.49 49383798.79 620812.7023 646532.3992 316953.368 426663.2763 335335.4985 105590060.5 82956015.91 83634697.24 86886510.76 127301156
PEG n10 14995796.92 578951.8387 22978950.88 20194760.13 16285175.33 10247428.37 16585691.53 16258842.38 20603513.7 7948198.286 20145329.96 16506245.85 18740034.46 4747061.629 21154547.02 14036338.34 11129099.14 9808986.772 16484092.21 11516707.88 24775430.69 12391711.07 25432645.89 15529952.18 18631643.23 16003999.71 52803165.63 35993412.03 10475692.29 7040658.436 73813812.04 6030109.632 56348987.96 36552366.55 77899130.22 54127353.59 151108748.3 100051759.2 149670013.6 107222287 4223795.59 4012409.792 4638304.714 3921658.071 401230.9651 18974137.36 19298112.28 16133795.63 14655693.4 16380824.84
2,6-Diamino-4-hexenoic acid 2502769.31 546384.4103 4330331.087 3633522.577 2342062.34 2415212.501 5216732.367 5312627.825 3043765.647 2005523.744 9752899.259 9277315.114 33072478.61 14290735.22 24983504.05 25714945.32 22651183.28 19457166.45 30034526.86 27874372.5 2791584.887 1795166.558 9244232.206 6365163.28 4612492.622 2622246.056 8273930.326 6816700.934 2426940.497 2430640.289 58918290.27 12852491.21 74972188.34 48064879.35 5103516.591 58747701.71 115240560.2 141496833.3 80634624.13 49170075.9 75973.80072 68071.91179 75807.63257 80370.48775 168777.0163 13977121.87 15143730.72 16524462.75 16041980.68 14273149.8
N-(3-Hydroxyhexanoyl)glycine 16206478.2 441537.6959 22332225.72 16667544.02 18305666.96 17023759.18 25330341.23 20840647.73 25710174.61 2681769.725 36265670.05 32955313.88 46702591.72 18048787.35 17027581.95 17196133.76 21526123.08 21821080.53 15231525.19 15082583.1 15182458.95 10382973.31 31368739.09 19069567.14 25656770.16 24317411.49 22967914.99 23308654.54 34863579.11 17696881.94 65323971.98 7512104.965 57688539.87 38165463.52 59530194.26 49489681.51 151817955.6 138163171.4 148614480.4 135628971.6 103853.1691 199168.2465 243578.5364 80961.49099 288907.9634 24408830.88 22132346.51 15403336.06 14130312.26 22649303.27
(Z,S)-pyrethrolone 31749838.31 6837251.32 34979434.84 28940818.63 71364936.48 55537486.52 29722291.39 39018688.82 37311813.62 63195721.69 39118217.02 35246815.19 55404109.03 21932894 53153061.25 42610073.37 31697685.71 60906803.12 30305417.23 40261047.59 46121351.52 59536707.36 19124173.18 73665675.59 57876218.84 56432496.67 65463402.01 42626771 44373591.14 38040476.05 64014683.22 17358275.11 44294759.86 62368026.21 81997838.77 62159297.6 137754366.2 69262480.24 80270789.78 56336370.67 23411312.96 23549765.93 18187078.92 26360980.96 23950687.12 20075657.11 28374276.65 40283905.51 37788977.75 25738445.42
Acetyl-L-methionine 33906889.57 1403959.341 16967820.84 14964706.87 56801050.81 38912699.04 22209935.17 19373968.36 49667300.99 2102033.318 47469395.48 41416522.09 28596203.32 10107127.08 13430333.38 9181825.925 20065422.2 15956478.73 21030011.52 14527026.95 52239269.75 32912217.99 34962319.32 24816618.01 66680270.76 34157048.78 15211130.52 12591102.06 22364726.85 15444625.63 64741520.17 10975475.37 22696639.59 17512530.26 134681234.6 106087727.6 19053201.72 16190812.23 39785794.17 33225922.34 78615.38812 74500.1881 82127.25598 81427.93865 77413.43248 12280320.52 12897356.44 13527969.87 12616679.08 12306405.39
NP-003459 52387421.77 9009736.439 22160252.92 19032931.28 61577619.58 61262167.61 44939180.3 28326649.69 49366249.41 61094299.43 25163120.34 46586466.23 44669281.69 30303005.75 25031860.31 51483470.4 46875828.37 56114169.33 40530248.64 58740719.14 49335588.88 47251134.63 126512792.6 139432607.7 53818071.99 34703511.04 64220746.89 51557885.69 47692413.42 41693865.21 43899520.23 20746550.55 95013491.3 76461198.7 63219761.75 74585250.32 98357189.98 114753642.5 40475698.33 95188322.92 28150486.64 28618167.03 27667903.22 32900317.24 32287449.01 37880785.5 38760548.34 43581393.74 43191201.27 42756074.54
salinosporamide B 3716726.127 231790.4137 3605952.752 3298271.491 9619643.031 7170592.347 5293746.225 4488273.971 8263836.627 3713808.055 4050313.391 3331098.53 5583529.86 3042803.415 3092651.988 2680540.375 80363111.54 67151683.35 26219838.27 24894216.52 2909682.142 2653392.85 4576804.69 3329894.023 1391950.912 3059694.603 9478582.819 11419518.94 7199621.43 3639050.529 24651966.64 4575001.99 120162200.7 84650707.17 24600962.27 25453279.53 147542845.4 122106988 41030376.25 31456020.39 128134.501 40529.86004 76905.59166 45401.509 53010.98428 15345952.54 15757068.68 8237381.591 6581719.06 11690749.11
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid 21961760.76 1255248.573 30412596.33 30861370.55 41283303.66 36469650.72 51885094.2 45525449.65 73010705.72 52946149.6 30991014.85 38162303.26 41688326.5 14877377.25 44215239.92 43544516.47 41186914.71 46034611.69 51055480.84 42503814.48 34147470.61 18523645.68 57136088.54 21805422.79 56284088.03 35566697.37 47253333.58 27254788.81 41535100.41 61125869.86 75552920.81 15538774.01 74130714.21 42732360.47 124069372.9 68354520.12 148166206.6 94487642.79 132378368.9 92369867.47 1304093.349 503167.1252 1349364.136 1138409.491 1245899.4 10442209.24 8675600.506 10389486.03 12944520.44 12257837.43
Crotanecine 12615561.31 566378.7741 17262760.14 13565415.44 13882272 13124823.77 21625219.15 15438148.47 18642604.69 1884714.213 32512678.59 25836785.27 36714447.94 13771136.71 12936290.31 12809917.98 15936578.7 15974435.84 11036590.74 13309525.51 13141018.47 7197687.152 23823890.89 14789409.28 22151972.9 18447078.8 18260559.67 17084616.27 22056391.43 16935179.51 50340853.35 6545334.905 49161682.1 30727167.32 48878674.04 37759527.73 139911822.1 31553937.75 26440779.18 102240319.7 131431.9673 181594.2688 137214.3954 106978.3729 116122.3848 16880304.98 15853703.74 13312552.76 9983006.668 16619943.19
5-methylthioribose 30433264.59 2092952.01 23891854.03 21916332.94 24276457.87 20316630.75 27877363.12 26805851.28 42821205.04 17695335.52 23065273.38 21969647.47 16856096.01 15069730.29 20106131.51 16928367.24 35803612.73 33380688.13 43064507.01 33066060.09 22408229.46 16269647.22 37708166.18 30708025.63 48586782.8 35459659.29 28828678.42 32235211.19 42233242.97 26060065.42 111664046.7 14045844.25 112824037.6 71852713.67 72010065.12 76840834.44 139563420.8 116970681.6 145942887.9 112687387.4 128222.7398 98132.06808 152214.6584 115523.9952 217496.4923 73928790.92 72435643.5 54653765.77 46750748.32 66244198.87
3-Hydroxyanthranilic acid 22248853.42 3671230.864 32285443.46 29875613.28 29606418.24 22591339.35 22362636.57 24759957.98 29483177.66 29942710.35 28198522.99 23544190.93 25290989.91 17558226.53 51783682.68 45755082.2 30121825.68 22368376.83 29583309.08 35103233.8 26159191.2 19339843.2 31274620.61 20985169.48 52463156.08 31183105.52 62923585.76 51063661.54 39214520.45 19377112.14 76746647.94 17512992.41 55851178.05 43006149.85 51068535.19 42467873.07 130359020 109906578.8 102563143.2 80069285.69 835058.9466 99876.14267 789403.533 301865.351 130424.9533 29598463.19 28625883.83 29431312.56 30562789.21 31317885.43
1-Methyladenine 45785694.52 3167280.929 52657828.15 49548506.26 111853534 102426640.8 46198229.64 43524018.01 51198226.8 11971139.08 44853904.15 39895080.18 36426451.52 21556200.39 35485846.37 36425032.68 15773567.02 67104386.5 110618225.5 106127611 39420863.57 32486545.97 39399600.98 31388630.63 29920346.04 36806392.51 41499112.06 45045724.99 109099860 53616119.69 49121227.61 10799811.44 49889808.39 41689160.04 27977645.06 27083315.17 41506395.46 46763209.94 44859395.13 43699589.69 53126.07437 32057.20557 83384.39723 37411.86772 43639.48718 45983400.55 49641202.14 42626735.6 31055255.41 41873051.34
Phenethylamine 27257503.5 1907091.831 34398369.81 34168949.84 25885920.25 27338571.77 48774126.2 47088515.35 54047526.54 55309087.66 39302200.18 44636475.65 45163643.29 23868136.42 32930720.5 52348425.63 23068899.69 19135917.13 24389922.93 17543166.91 25076450.78 21946640.86 46840286.63 33422760.79 36944119.11 28944081.56 35956277.86 40579206.69 28981051.73 22065957.34 94992349.27 18950276.39 106335613.3 68797905.17 130207935.1 111052596.6 100288899.8 71714771.78 133652148.7 113357465.5 11862465.69 549134.2854 828638.3912 307649.415 10028447.8 26281322.81 30796255.24 33391178.45 19977112.5 25995859.31
QV1MVO1R 7957897.371 1191781.936 13779626.14 11764724.67 18264837.08 15791236.35 18870347.47 13192598.63 10270395.75 8209536.004 12619233.4 9810553.93 22092805.13 6526258.917 5225396.914 10475573.45 21730912.3 25576364.97 16581082.65 12703921.63 12964784.22 10378007.2 29629024.57 15553910.43 9445744.514 7547279.803 18231405.21 12100099.8 17300931.94 10462691.69 76190176.19 7373164.408 111401631.2 72624235.52 50339297.93 56459861.32 89807684.83 89555450.01 113043754.6 99958438.17 45874.00257 51788.35635 46930.35053 52598.03924 49873.29967 18600150.35 17909543.82 17279671.5 8441705.655 17224796.78
Tropine 1058241.028 326356.2151 1899464.964 2227168.549 1518029.963 1851667.319 2488516.244 1784494.741 1712523.304 2275699.823 1623779.567 758313.8127 1652193.791 1465293.311 1874721.537 1117560.467 2815707.239 1320551.609 1408219.381 1322736.859 1373815.048 900081.3095 6787585.748 6334010.009 2364041.72 1369776.674 10326824.88 11483076.03 2114612.237 1966123.998 4972269.991 2043664.717 3297158.826 1907830.844 2218199.596 1561272.423 131808735.3 102995977.8 3938622.143 2429473.532 1146962.378 727318.4801 1332636.916 123400.5146 150064.5142 5854732.92 5962682.777 3416140.112 2613361.041 4280749.804
nylon cyclic dimer 4447912.373 275748.2046 126454646 126250875.6 5582468.814 4204135.181 10941215.08 9886314.396 39895594.28 22272730.97 24485928.35 23424171.22 62018397.6 29217892.33 92594675.66 55344847.32 2312633.197 2346121.855 13613440.47 11586334.5 7078602.583 5505193.586 7634809.224 6078488.787 24952865.91 15527058.54 10596133.16 8733488.607 5906770.168 3091697.783 34236790.51 6742988.257 39940760.06 31522535.61 66097444.76 54324185.15 24081726.12 20654795.6 11644916.67 10083154.24 151857.9859 151722.8766 46908.0831 217854.1375 162944.658 7946497.788 8199373.912 8288605.694 9184308.059 7817620.627
Vitamin E Acetate 3588312.022 102224.3885 1894277.979 1666525.402 3253021.638 2143349.831 3213400.752 2690808.945 4697016.945 3618899.385 6842464.636 5571915.77 6248887.487 1994324.942 8768298.213 7042519.019 2252011.697 1315586.243 1666520.673 1464411.659 3371081.665 1768610.605 2733124.612 1462685.024 8294796.756 4228399.84 1135516.482 965483.878 6970677.589 4873476.214 35949790.46 6693125.942 9171988.043 5480157.25 120918533.2 88140681.38 68454968 54430315.24 7874462.175 7770142.169 157949.7307 152274.6415 149763.3009 152169.0626 181674.8409 4285709.787 4155767.723 4321943.352 4510721.716 4626898.857
2'-Deoxysepiapterin 11591627.77 847972.8203 17926768.26 14939368.06 32688996.71 20900925.65 23460667.29 20798396.4 32819600.69 17843448.55 16232894.09 15019954.96 24611651.47 6060885.145 21036696.48 15114518.06 60734805.73 41699633.42 39613294.76 30665382.83 21051169.13 13179643.88 19189918.13 11475567.25 16419643.52 11081030.63 21235212.1 14140972.67 21016633.52 15279084.11 78008577.02 9129042.791 117191360.8 73672493.6 24843825.26 15930945.13 39321982.75 26978072.67 30720258.97 20412708.52 53931.56266 35664.21553 57500.26911 43916.77991 41235.90584 787418.2464 521904.6642 444557.6703 542617.1034 984001.2969
Ser-Ser 13348498.37 421789.9368 2964370.506 20285777.04 3622499.368 6940889.713 11338329.76 11481745.92 14539782.8 11414323.59 28272148.16 19728161.24 9638259.285 8109283.216 18936532.45 16131773.5 18505207.39 18748488.62 24018085.78 23485333.88 7465180.874 6344603.143 5937030.635 3004055.15 3361202.625 5874821.111 13086795.81 13859030.59 16859645.87 4927116.747 94046995.44 1539133.198 81984419.48 60692843.44 43063105.7 28011327.26 66883418.41 61623532.49 82734631.07 73488757.95 191228.1341 81575.44455 207200.9541 86738.36488 100746.5578 7486684.261 7245077.136 4059160.666 3116817.011 7178951.835
Aceglutamide 10662103.05 192723.4588 13770968.89 12040371.01 12589241.28 6164767.786 12401309.33 10770598.25 14613709.52 5206528.458 36715262.08 27520521.53 39201084.14 17751712.18 39423498.57 34541308.74 40247157.63 30559960.39 53238958.38 38792684.37 13273809.12 11607331.37 13365058.44 10173134.51 8758781.439 13390145.74 12027714.2 8308958.399 6942767.914 4298135.161 99728894.66 11609879.04 91600381.21 56478349.78 74289714.06 63665384.1 109030818.6 84235037.11 140361747.1 120080295.4 105360.0448 64847.53769 108799.4481 71085.29282 83586.90046 16402243.75 17429222.85 18092092.56 11716818.02 17008267.89
2-Hydroxyethylclavam 7172639.856 3605818.423 11325326.43 7518892.422 11424883.29 8118294.571 5568678.831 10914878.16 14564847.97 24035047.58 12708972.13 10674521.6 21211396.38 18429770.11 34368511.28 41034442.1 12227563.2 10060916.29 17154126.68 4598038.917 1034819.39 10861832.65 21781893.14 11511839.17 15916309.01 39383802.53 34386551.57 21802560.63 9995370.29 13208075.34 32846111.96 2720582.651 27977512.76 20975241.26 54273431.87 118535948.5 97045809.04 80694602.29 95373769.92 4922950.844 34162.52884 29855.63383 202236.2806 138258.3621 138773.1021 8493691.724 8666014.928 10229388.85 16647497.93 10117696.33
5-oxo-1,2-campholide 11778941.66 4952196.787 62641152.21 23927177.57 82797962.35 58276548.94 18913521.14 14951192.37 15857066.74 62361771.32 56303719.45 53634305.14 18619303.72 27356469.87 35454526.36 48591753.93 20389647.73 55096394.03 16147921.98 36004448.33 62978826.88 45201017.6 122449155.4 83037585.97 51428197.31 45525577.2 18088221.6 46326195.32 52042947.49 39167399.43 119445358.6 28865063.11 94641403.08 85795243.43 78119815.38 89172496.25 86549016.88 99512883.1 86913995.5 101083694.8 1055358.615 15112751.99 9653661.436 20000632.33 495274.1929 10598133.81 20870169.64 35661777.03 32572388.06 21358899.01
N(tau)-Methyl-L-histidine 10818770.42 1604226.474 17319810.03 13184204.36 19326247.21 17777139.85 29826205.27 25513526.93 24955933.63 11009684.44 11460678.66 10073660.45 23862076.38 14900421.54 26115046.3 25864373.71 24695551.96 18696810.42 16268301.89 13436764.2 16438645.03 11757550.86 27244540.7 18904623.68 20852269.14 16224088.87 42028000.99 36179009.31 25576351.57 12459273.74 75120341.35 19810887.91 94977970.45 74602188.72 113465352.7 78720851.62 116394723.4 84379619.62 105733430.2 69317970.71 38828.46882 33883.52742 40227.17779 35625.18767 36405.14758 24071901.25 21378939.95 20499518.08 20524583.71 25914644.93
MFCD00053704 30803994.05 7752567.73 40801320.81 34604604.75 53270422.94 37773942.27 40347604.42 31612763.6 60675245.94 56735470.54 38924699.97 36600642.91 44862395.81 23620590.15 11421466.11 38901344.91 52248450.74 50351241.02 42410340.85 36533061.55 46207243.73 41600230.26 117082159.3 80978838.45 43550351.93 33291342.31 48935493.95 41362629.19 40083758.08 38920964.91 104733700.8 15735573.32 76122074.75 76992320.78 39657362.64 71920008.65 87895087.41 81064412.13 41730898.65 71613285.44 15543013.25 14280291.88 12280692.38 20428454.77 12531675.08 26529500.8 28647959.85 30621535.89 24334823.51 26291365.5
Hexyl 2-furoate 47156121.7 6548921.252 54162113.2 42621096.82 59717295.91 58968137.74 46769110.73 50040177.76 69401169.08 49053246.36 58322797.94 42121756.18 57711451.32 23861854.25 58839950.26 49586114.4 48118614.05 49598286.93 62225291.48 37910482.01 57013919.08 46786806.87 63502853.43 89908207.36 64764715.21 43325884.05 54489715.18 45080207.36 45234634.59 40416099.37 75527389.9 30515192.5 80860477.11 64299029.94 96839319.76 102892466.3 115246340.8 93460604.36 109347297.7 65798141.74 26587837.54 29522501.56 25176620.37 35547162.59 4185071.453 41303611.67 39261770.42 39054433.77 44019961.06 43153260.56
Adenine 96381711.39 12397036.81 56353007.26 77137840.28 10355662 8058698.051 102263391.2 86494032.44 73309908.24 54391832.59 51782712.04 65999484.49 90550749.71 32139542.57 56828739.64 46781951.16 88651598.86 72701204.29 49030030.99 46843995.63 64495407.68 48024250.73 110057646.1 87097471.03 105323696.8 74711261.11 62322531.73 60628205.09 19566972.58 11809412.59 77059910.94 17421592.75 62346342.75 63939095.44 98739911.29 102252519.9 86779340.47 78576728.09 68755586.65 86965560.72 324372.5942 405142.0851 404183.1467 339801.6652 49118.29606 89957222.66 105599590.6 87957799.66 54663961.17 63495179.06
Triethylene glycol monobutyl ether 57065907.14 10977073.18 62091363.03 54314222.46 54957559.54 38770790.61 63785669.87 63785937.52 47848168.67 35897144.02 45003529.15 37096364.8 58388946.93 28574357.14 50401018.65 35162403.03 45326299.23 38100818.62 64972789.58 56477812.13 42605771.2 34382692.04 47438032.72 40010967.37 40727719.03 24482114.19 103868565.7 82182502.29 70066564.68 67159873.8 96870318.63 17740281.78 116803631.8 87453176.66 95164918.43 67205416.63 60525033.57 44465477.55 79658972.87 63640752.55 3963651.589 4280639.027 3534498.667 2736656.369 6140490.134 4624984.771 4447104.047 3933492.674 4668540.535 4264177.809
LNK 9912148.386 293817.5139 8371642.358 7396451.73 6562659.909 3806185.239 5684593.771 5063974.916 7818767.292 2682557.589 20439565.46 20389650.55 15291122.17 5513594.884 16861944.65 13032515.48 38938268.53 25236914.87 79303137.18 64508141.6 16317768.4 6607801.816 4191073.187 1987945.622 2403923.11 1469534.053 3040336.24 3021214.408 6071059.731 2927993.2 90787104.32 5539367.477 56597810.78 29295343.48 14022178.82 9836321.769 22842612.68 10655862.04 27262916.42 24031665.12 41721.3348 27144.06512 151733.5254 92706.32713 36482.45234 17663662.74 19475706.19 17280849.57 8942606.105 16714554.46
2-(Diethoxymethyl)furan 44014948.29 10676764.23 49632326.59 35947314.44 50396370.62 45963529.71 34653619.87 20396993.83 33702984.53 37632167.19 44259837.47 38533404.66 46285827.81 25616175.74 51142007.46 39849060.17 53610588.58 45092432.19 37446984.66 29271190.5 54724918.44 38809946.43 106384074.3 108404121.3 55082040.14 34933796.25 48234995.39 39585804.71 25079172.47 15863302.67 53209575.07 10588971.62 50246002.04 40369265.34 58685580.43 46417808.88 44351136.5 47173928.39 22633642.25 22548871.72 45188734.26 42098637.04 41798150.4 51912607.18 49961141.79 47447183.24 49088376.62 44126532.87 42386180.2 40645174.48
Oxepanone 41454144.51 6873922.037 42200993.55 37235709.66 40344852.67 39102161.08 41508142.63 23540476.16 37014145.76 33709648.69 41527815.13 37190996.33 66073396.88 24249994.07 57586225.16 50967511.87 55287549.96 41583306.56 35855298.07 30800082.93 55384135.21 39109672 105973319.4 89927360.09 56290865.96 42149777.38 49158907.24 41633445.3 23531656.24 21462052.48 42432289.9 8013506.679 49899790.16 33551270.96 46575689.87 45693671.87 57098524.91 46918260.67 18761868.11 14802920 49384612.6 37255470.57 42562772.04 43286393.21 43889723.28 46049799.26 45477434.06 45950545.81 46218420.08 47039767.84
3-Hydroxy-5-phenylpentanoic acid 9533082.833 249116.8951 21413124.36 20457556.96 36590745.28 12118217.95 36466838.69 29508010.3 59696584.82 45780315.25 20443123.24 19441870.76 34101259.1 7673788.236 46304348.13 45706909.67 18990427.02 19120554 24631380.12 21417420.21 46258251.2 4598681.16 29374483.4 17224904.14 37892023.33 21798672.57 25964776.1 21081407.34 30394760.52 39432825.04 67193734.58 23284549.12 53997967.34 50006832.75 117803301.7 70817051.55 123166756 96049089.28 146664286.4 83921262.46 1842607.473 991055.3763 1338730.266 842350.147 1000274.334 9649545.516 8556365.334 11840204.62 13051121.51 11047964.96
Val-pro 37945780.06 3639679.776 37781984.53 32352240.79 70477560.47 53237014.01 59710351.05 47908351.65 57553818.11 47965589.33 40766182.63 36185979.82 80147622.96 21136328.29 15952625.72 9585408.113 91397464.66 112179118.6 46903716.98 42238308.35 21841938.98 14051317.22 64834715.23 44268299.07 98653954.93 60030156.35 14257241.78 11049022.11 30484254.49 27662460.73 50409085 6699453.171 26266706.94 16685920.13 79156548.05 62751009.69 21909731.43 18107658.01 62314621.1 61269173.05 401700.8721 323199.7718 553034.8495 538400.6439 501325.7087 21186369.93 21691345.98 15509230.42 14756346.5 16311681.23
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate 9471481.792 191540.9051 18292111.69 15617637.48 27745356.67 17135249.75 40180659.45 31941985.03 55145816.2 13220667.74 33752621.3 23509691.78 99252697.1 40401640.31 81999423.8 72610825.08 66007945.12 58593998.02 62633703.53 55544726.3 51269209.71 31845433.78 52668754.74 32842632.15 45433775.18 32022132.53 38212309.04 32548335.78 35606104.39 7243951.381 22802687.66 8770501.269 70989609.85 26692963.98 56456064.56 40425077.74 87581018 69314402.9 84943100.98 65971731.95 164933.327 215502.0526 614976.9742 262211.8355 125943.896 22159547.68 15997310.56 42323993.72 33836014.98 41094514.85
Clomazone 244957.0705 90750.40841 500025.0091 413296.4394 979289.1716 400261.6459 245580.7894 220762.43 2852504.297 3078476.852 2901894.535 2264274.78 253375.6166 144672.7327 322884.0758 494243.4324 258460.1242 216286.9807 22542282.11 22761784.55 3707675.126 2234673.905 419234.783 334622.937 2155991.572 1933150.557 10266478.83 8819704.34 2369201.425 1809907.915 44379994.74 8880314.745 61543722.93 48758318.04 420720.9549 714374.4738 85879232.34 109723755.6 388218.2773 336897.8061 178462.0516 127216.5023 187124.4009 161485.9758 121342.1922 6180649.975 6454581.907 6261494.426 5314479.732 5800613.134
N-Phenylacetylglutamine 4236414.548 145978.8333 4750043.004 3947222.674 8969482.28 9511972.225 10512583.05 7978315.721 15589012.94 6822877.459 7419312.928 7000876.049 13696388.83 4525383.683 2420377.483 2812069.187 15801252.96 16247114.87 16995415.47 12015929.73 6011989.897 3187255.496 18438477.9 4175317.863 6347427.463 5857790.809 6066222.062 5012122.844 9134739.227 2807759.383 90119766.69 4765034.366 91093731.29 46560616.65 40725770.55 41244638.33 86008004.1 60789348.78 78070129.92 53372901.77 47446.17205 30118.59746 60860.45679 34388.29234 48330.86969 9855994.342 10469666.78 8578403.538 5773424.333 8884919.974
(12Z)-9,10,11-trihydroxyoctadec-12-enoic acid 35412275.05 4996584.614 26103824.32 21867181.69 74168207.08 55703596.11 57730317.98 50065902.74 41269779.68 32083469.86 24807828.61 22125334.55 45427544.83 22354124.54 32710760.06 24015950.96 52867409.15 45936888.4 62413817.18 49446050.2 34569015.69 24478644.59 54230792.29 39333914.11 51673571.55 31368711.47 28417032.88 21498722.55 36260572.73 29062781.81 65802184.93 14198841.59 24520982.96 16868285.35 103398194.4 77490905.47 37743819.04 22730760.84 46679617.84 36819779.25 18088814.98 16162519.57 17356969.95 17389866.07 18038856.59 27452160.49 27845567.81 28105063.56 29734236.23 27267852.2
DL-Homocysteine 54644617.09 7091400.929 42089579.8 45104572.11 10605308.44 7998573.573 39739994.04 39739088.44 34621887.2 21013037.57 61814702.02 58329713.86 39489922.1 21036723.54 20130083.52 24594508.85 52165372.81 44839607.57 33440797.02 27228998.58 45235828.17 35837212.26 50953095.26 44041834.3 27578502.7 26163284.16 30774787.96 33371913.74 51885785.57 35652126.65 91872054.07 16185421.77 100278369 76130456.53 31300814.27 30573356.05 63793006.92 51650737.74 23802763.95 26667788.62 144697.7406 126482.3312 154275.2604 136966.6787 128626.7775 52469160.25 52972510.06 49148896.23 44070904.55 48993131.19
Panthenyl ethyl ether 45916189.97 11169012.52 52061747.95 45801150.94 46275238.29 33750769.49 40949760.9 36466883.3 56975445.48 42440819.57 37051962.86 37572545.91 40462604.25 19333181.65 55438119.9 44442034.08 40318184.31 27837045.44 39074161.66 36748837.95 45926039.12 39642211.6 57134338.65 55598300.89 48844074.31 36585834.12 101319563.3 80729067.74 42769279.3 34564920.53 65296318.24 11088506.18 62954581.31 45288094.8 76135493.21 54617226.57 72290266.23 61529798.48 74114944.4 56053027.67 19223923.1 20121119.05 21501878.55 21295462.85 21788394.83 21994420.85 22126855.63 19764146.13 21545883.2 19664800.66
Acetophenone 18901214.52 2693563.916 21031757.75 17215657.86 21683322.37 13887884.36 22261127.32 16855406.66 16626794.39 15163613.23 15565258.18 16036531.81 21716240.03 8934936.183 19054190.26 11816354.17 19787226.58 12228875.71 9928728.78 8596127.521 23423717.36 15468392.71 19234992.17 18141218.86 27643580.31 8814235.011 22567929.29 10774820.86 10714250.34 11662305.78 13428306.91 3579585.481 33433385.63 12239883.42 38630726.44 24669518.67 27792388.56 28463364.7 103184523.4 79817899.15 15844886.65 13407513.31 14900438.24 15102360.83 671833.6034 20062824.77 20619513.45 20691405.63 22906553.22 19459357.05
Gly-thr 7106920.817 371373.9698 8760256.546 6140821.415 9483210.125 6875064.896 8801987.346 7428458.578 6940755.093 6084519.996 11963030.86 10841361.5 9320567.08 3027732.961 9411376.653 5019915.92 8715288.349 6782805.146 9518128.329 7362762.199 8725767.765 5297567.683 10816162.11 8321964.063 8157160.678 5226204.163 7078704.179 9074069.61 6346204.556 5280730.884 38966177.57 6641833.867 30677537.69 16402067.35 18220765.77 12734564.84 23538836.85 16157617.78 91577699.87 68295912.51 47504.01191 48303.58782 46209.78758 48555.08761 46109.88322 3255005.011 3314152.491 3453329.501 2660500.758 3272028.523
(2Z,4Z,6Z)-2,4,6-Nonatrienal 38314990.16 7005598.216 43365128.93 39001185.86 47141366.78 44360178.23 35267266.84 32439576.85 44797423.61 37908719.15 40268813.46 35043508.62 50065491.63 22140786.41 39827565.48 41800079.39 43522514.46 39950258.1 35475959.9 31274785.67 60062237.85 33399526.07 97252748.52 71190262.35 53569111.88 33289610.45 43526514.45 35742977.78 32884034.73 32938622 50236585.69 13645486.89 63883318.18 44115842.31 58996312.63 58055204.31 62142392.73 61514901.04 47129988.01 38217240.13 33623606.85 30699663.21 32848519.82 36921752.1 31835548.42 39941266.18 39906810.14 40246893.25 40823742.1 40275192.95
2-(3-Hydroxy-1-propen-1-yl)phenol 10330086.39 2072438.496 19416846.7 19158941.99 16020931.75 7542464.892 14738519.39 13163384.05 12013287.52 12289119.7 12979784.55 11823820.66 18331730.47 7039176.624 32043848.89 6445377.056 9756590.308 8854441.978 11311569.5 7213640.931 12330646.4 15989002.43 12510661.23 15250119.11 52767228.58 13546061.09 18676075.07 7864109.197 7144276.348 14212478.96 100981943.6 10092854.49 39286353.01 20674428.68 92046981.16 21188954.16 61243298.17 51051718.62 74130267.38 36097823.64 373587.6448 902543.1606 722157.6364 847891.8406 597414.5329 9192743.275 6740415.048 6504235.924 9830332.817 11512867.61
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine 6379027.476 5664907.454 14931707.78 13921772.35 7515670.296 5340080.549 7145792.481 15389222.36 43830740.54 24473356.99 15001418.09 15578109.34 7517231.503 1991144.515 8833495.246 11010313.39 5837902.252 8178268.605 14888384.75 16788268.04 12696430.19 10176296.72 3583502.551 6340276.499 8196863.921 9759937.252 8701086.686 7950062.835 17089835.06 7738124.895 7544132.854 1012416.533 12942308.86 7827231.79 8996268.676 9959076.179 118972198.3 102863770.8 20608299.25 21025108.41 2160464.333 1984148.808 2650593.954 1741735.52 1548283.939 2993886.301 3123660.869 2767566.821 2831766.085 2839519.004
Hexanal 33949658.63 7892669.021 43014977.44 37863420.21 27438997.13 23700532.72 25832764.23 23585187.74 32388304.03 27856551.32 26893168.43 21246769.68 29590495.54 11668242.24 33085682.61 26741516.63 22754124.03 21093234.96 21430311.31 15950555.78 29670694.25 21308286.39 44052516.22 34727189.56 49094529.39 35836940.58 97722418.77 70095355 30616473.41 30767711.14 44837963.8 11140002.78 47936497.79 33994842.78 65436055.55 46740029.57 42689229.74 39188314.91 50928161.62 45469965.8 13564858.49 12119227.45 13542352.39 15414025.28 12506578.35 14959189.07 14717067.27 14724139.35 16736151.94 15074227.03
Tomelukast 6378015.472 216421.4692 6040693.883 4936376.568 12295079.61 9415724.584 13667917.01 12538397.28 21990482.46 36294694.05 7227731.47 9420088.9 7771327.474 2562729.663 14587369.35 8479731.243 13186747.72 11683982.52 20382079.71 16914216.06 13420958.69 10108635.88 83265142.7 58635658.69 10448671.51 7578865.232 7918908.894 6582211.212 22656154.51 11974238.57 10772490.55 1882183.665 11642587.34 12369052.76 15524214.52 12281154.8 19086868.68 24486088.4 22839155.3 21065776.49 7599769.151 164305.8072 231066.3581 162596.1066 459154.1089 2808440.889 2810630.386 2260184.683 2578037.072 2570225.931
(E,E)-2,4-Dodecadienal 13004574.35 855625.9022 12853924.33 10384412.84 19009057.63 14912764.12 7152280.003 7217318.037 24595702.09 16424750.67 86647352.54 74770443.37 15063344.52 7085028.963 58337839.42 46361828.53 18338082.61 13037241.03 39534657.66 25916925.79 13592431.46 8774807.725 8947115.184 6883403.019 7930992.168 6121711.376 17134188.47 11462236.43 7190406.693 4344771.171 10938319.01 2153105.305 30069787.61 19432286.01 24463546.6 18653592.85 98718736.13 78186903.37 13817598.25 10962009.95 10791630.12 9718405.49 9380502.548 10247786.23 10018370.33 20631153.62 21870844.99 23761902.8 24697273.26 20956339.13
5-Deoxy-5-aminoshikimic acid 20278958.01 1358157.329 32009035 29457525 37583032.21 34339341.41 28469220.27 24385861.23 32350927.48 6896096.81 25184054.77 20776650.75 33324274.5 17276353.8 37005078.67 32329717.46 60939033.35 52642963.42 33623406.28 26244884.57 22489433.82 16874051.32 30378998.94 21672086.2 26399827.28 20818896.85 31754623.69 30987062.61 34769660.9 23307749.91 80253734.41 19053183.57 78953839.75 59124342.96 75918553.53 64692486.67 81048752.65 72875680.1 94174849.39 78862446.31 102506.1174 58996.30747 134835.9492 105396.6979 133814.1683 17346093.32 17643436.01 14480185.43 13884344.89 15601331.25
3-Acetyl-2,5-dimethylfuran 37365524.89 8396567.895 40228969.38 39717777.19 41392350.17 37236056.26 24023439.11 19357221.94 36591168.68 28721555.11 37216268.32 31457128.51 38316967.14 20426326.92 37547866.21 32182186.33 43314279.51 34258061.07 32960945.27 24972250.73 43732731.84 33156966.17 96784683.27 86199907.25 42236367.96 30721300.75 45336751.64 36534905.98 23771756.56 19608135.01 37281336.66 6382069.151 52657386.27 30076007.19 31297849.84 39726564.42 43096115.73 41474420.04 20043007.76 19146929.09 40078565.68 35095281.52 32650224.27 42058033.19 40182767.99 40129352.62 40401938.81 36061857.04 40616449.98 35445648.83
Ergine 1222390.117 71367.65105 4288115.756 3434512.24 1445788.451 1384333.225 2217196.949 1846163.774 1685079.764 542246.1256 8496596.782 7180303.846 9102077.619 3677433.745 10816923.56 6293191.327 6304463.285 5732172.262 7006316.164 5303644.034 1151609.135 680985.7748 2616240.547 2012027.34 2791586.232 2392593.046 3556144.498 2034547.882 889244.0289 668705.6303 102902790.8 11288985.25 68232724.37 47589211.76 36877718.12 31882754.16 51481589.42 30816526.67 30536638.55 30472503.04 52718.94008 933821.9401 42959.04189 44196.93441 82083.78367 2468546.366 2601511.542 2703463.566 2492385.152 2436828.006
5-Methoxybenzimidazole 7648115.373 383989.8452 26467669.13 23385100.36 23925236.32 14779280.33 32918509.21 29396633.36 49595023.61 32438113.87 19023635.93 17411532.83 33659141.56 12320770.23 31576279.46 18834949.99 24197763.75 16832321.99 15636660.86 14694335.81 13392457.82 9441377.774 33315258.14 20398790.28 33583392.42 18432874.06 43491286.92 29276606.15 31383526.81 23247366.26 47015245 9349036.702 86316629.25 61248153.52 62802324.25 57888387.4 83405123.98 71476702.31 110041969 98286541.48 203452.2472 125101.4701 220014.5124 112882.8775 114180.5789 7499981.59 3306438.028 8094458.838 9455092.378 12808442.41
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine 33773289.85 6838011.775 50840668.89 42681742.99 42683894.24 35010707.87 36018823.75 32093501.31 39670861.72 36581531.8 32597231.25 31665150.95 47437270.12 23711979.99 47670033.16 37791682.69 39822550.09 38275392.63 33813266.55 27397431.2 60206359.34 38028522.18 68431354.54 52896464.24 49874087.06 30943034.71 69658335.89 44500431.05 32258146.81 27346929.51 72426752.42 25942703.55 91183797.49 70633215.66 70789059.14 55034763.79 85515933.59 66966306.94 94122813.14 80496414.37 24356918.64 24443762.02 28825975.99 27994487.03 27060149.75 35606266.14 34807545.44 29844466.19 28599129.97 32474011.45
C7-HSL 28846146.84 2509658.59 14304770.35 19579381.61 27153891.99 23738971 41290938.94 29432280.2 33180761.25 35413859.09 22049859.04 36330880.13 37845569.1 29520300.09 32151779.99 18181008.82 30695490.64 34267171.91 43652483.84 41605101.53 44608211.61 52144291.61 102433728.3 85189506.76 42083953.05 15854777.93 47033004.25 35002700.12 34052925.78 3640017.607 66075209.54 26749076.41 40039945.7 56201232.17 36482040.2 18805976.22 37962455.65 74125644.53 76894700.35 78551771.07 17018604.45 41984813.59 16439251.25 27013987.79 3525321.856 27836782 27264399.99 26567970.98 35086362.01 29761592.2
3-[2-[(E)-[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(3-ethyl-4-methyl-5-oxo-pyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid 697971.9091 90434.85295 447385.1985 418148.9341 91616894.5 63530701.17 838836.8264 1098841.802 5075241.732 4519555.617 8805443.29 8381115.59 702772.5569 230296.0999 474311.5202 400153.026 68684599.96 52911837.81 454651.7098 343981.7046 1622070.899 1523445.768 506708.3624 422058.8903 25378913.43 15225326.96 612690.5241 591742.7042 10179869.13 6051005.291 1007636.363 278517.3283 911333.1746 625756.7886 1084859.552 780255.4987 888793.6718 767151.9999 1066920.765 874653.8937 65544.11014 306907.1716 65267.45023 65134.65469 121696.9345 4131946.098 4414768.623 4085422.688 3209035.562 3484186.432
phenacemide 2512245.056 156630.3794 1388157.191 1327922.705 813265.5039 707391.682 4394436.911 3941227.478 960586.6554 539396.2615 912757.9536 750014.8783 1851919.632 534245.6755 754028.3681 248993.6656 488242.8931 247545.3247 907065.7132 792108.0462 1859418.817 1353871.249 4767983.937 3110344.305 1523618.597 964414.2361 728886.9178 576349.7792 1030891.087 804126.2861 1954033.262 297003.2529 3294286.547 2772001.682 5064848.095 3328284.512 5402244.618 3054982.757 87044463.56 65503982.1 43696.92402 40106.76202 43670.37806 42012.9929 41086.69453 2681533.829 2693341.22 2454882.839 2058089.822 2382599.065
1-Cyclohexenecarboxylic Acid 13769977.29 1950513.67 22879276.86 18335171.67 23617192.27 21629797.15 21479854.3 26155737.62 39935861.74 56477474.24 21986424.72 21525395.9 19724122.33 10898971.05 42477177.29 19049710.53 25043268.96 22772877.06 27230578.57 22709625.02 24719519.82 20538111.25 30231727.63 16082687.12 37702266.17 20138077.23 32221516.6 24919571.96 20612473.13 36052171.97 76919827.94 20390150.06 65879795 46282950.62 83117997.62 82981229.56 72796909.4 80700395.9 96555418.64 63551240.28 1640301.18 1418869.76 453222.8722 852810.3331 1049654.69 13225972.97 12215399.05 15799445.03 13129074.6 17398194.23
2,6-Diamino-4-methyleneheptanedioic acid 5996653.391 1051038.352 6836656.564 6770392.977 18435086.06 15776452.52 19877809.67 17017715.29 15029371.95 798562.8061 26800571.56 13583592.16 49848818.21 28935586.79 57809450.38 60162885.67 92880115.36 77916174.64 69354618.37 66209142.34 12517207.64 16782372.37 20642040.31 16675764.24 21999343.07 20557349.39 34262058.72 29871627.26 16768107.86 18107278.93 31293565.5 5309006.698 38215241.78 33348263.44 45197771.48 36241116.64 45247837.97 34796822.2 49830285.8 35727531.02 42217.99488 27926.03957 39751.63538 30070.1391 32001.65981 6815017.535 4640816.282 5996922.995 8178413.524 9712207.708
Indole 11725304.67 388358.6051 27528065.24 24174126.14 16230720.03 11517008.4 23260988.74 18248603.52 32426318.91 21926123.98 22259410.01 17012451.49 32805528.58 9791282.466 30675844.65 20546605.61 12172849.51 11412797.87 16611199.46 14004105.31 19702643.11 11760387.04 30697591.03 19526064.7 31176403.91 21998496.88 35784482.5 27351206.29 14076292.86 10426740.2 68786621.16 12997051.95 43397678.27 35599070.89 87764697.68 74420908.68 74062937.32 63474892.99 97216353.43 86287711.26 248118.5315 101123.6067 250372.5017 90209.53654 214956.5109 14155119.21 12954966.57 11806631.01 12544673.67 14394837.73
NP-004036 11529412.3 1452853.37 18996844.13 14163148.17 28278742.15 18114215.6 39879078.5 23657896.09 40979770.35 27464606.17 17808454.25 14593442.83 26142184.43 15116394.61 24299427.38 25709909.18 39777804.18 26928681.68 22932656.57 18172454.45 19582356.8 13746437.47 18223148.82 3635334.929 27548254.37 26953774.23 33214705.77 28657052.76 23054144.36 26696906.9 54837160.96 15910046.95 43370576.54 19824635.4 92936434.31 59945888.76 65973393.86 58632397.43 68269716.94 68429516.85 1977629.945 840813.6506 5885253.153 1166907.509 1649961.375 6912412.458 4841871.035 9549176.838 11237165.3 11242515.6
NP-000919 35742555.98 7228810.193 34897507.35 30115459.7 44812659.44 39636123.35 42469114.4 28217935 47522663.69 41191292.13 39201958.52 30040641.61 35824994.98 24379451.94 32847597.22 29232309.21 40379146.77 38423290.05 45232452.34 37528591.41 43773860.63 33031362.7 87703975.34 74344371.86 45645079.51 37768558.21 35013794.54 34409868.11 30107481.34 28995772.2 44845817.25 19163910.47 52719162.08 33929470.88 42668122.81 48012267.78 70291407.99 59616003.54 53450800.06 38636477.95 26242976.48 25015203.66 25878360.68 27951616.22 28719641.69 33374973.3 34285857.16 31358692.93 32682238.08 29608197.01
indol-2-one 5856539.906 264135.987 22543079.92 18886284.38 19048274.16 10284892.89 30807122.68 27446175.46 44999203.9 28803438.88 16482896.54 14642200.71 30782906.65 10995015.64 26284019.84 15240098.3 22161250.32 13918539.36 14265813.33 13046056.33 10321490.31 7117764.031 31189490.75 18697736.28 28474329.55 15125105.8 38841655.04 24551954.55 27724464.83 19891509.68 43074454.74 8536327.534 78319488.99 54554185.39 52427142.6 49102168.16 71124154.62 60135679.16 103046565.3 91138711.48 140422.6421 80284.70044 143666.5294 70088.90532 68939.64616 6828488.009 2547876.382 7392471.841 8520972.448 12069668.87
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 5629070.45 119710.3323 2292553.346 1767840.54 13344766.99 10931526.17 8945854.883 8051798.682 4331077.435 3067660.027 1817278.968 1263881.046 12675129.51 4540399.219 492046.4904 443540.2249 8863515.706 8667466.097 35003341.41 21366395.84 2675258.091 1446469.906 3054024.258 2443656.729 13096614.38 5041232.656 943865.8514 572231.5586 2201541.742 1253968.084 918689.0224 164773.1393 636120.6639 62981764.33 86362742.46 2462589.383 5874335.663 4535604.771 1701732.35 1659099.068 296608.2505 367626.8952 294693.9318 335493.1365 306703.11 1852174.013 1675062.36 1937677.705 1886608.029 2293734.856
(3S)-3-Isopropenyl-6-oxoheptanoic acid 25927052.16 2734246.127 35981842.2 28504932.99 86899728.43 51388834.7 46079944.12 48568925.46 24398598.09 8522246.359 20287308.36 19042862.67 65807842.85 25824093.91 21960695.52 26770059.85 33716140.08 32739633.28 31046411.66 16911509.39 20203951.82 18489396.7 49666198.36 37758306.22 20726803.75 16774247.35 26076479.03 19086674.02 40121869.67 42144191.26 32823489.77 13489471.79 53992342.31 35475897.18 31143771.21 33778282.38 35086783.31 29883599.27 61904046.02 54105136 3532777.759 1135679.603 987802.6558 1300689.197 1228522.682 5477174.707 4441331.098 2553173.054 6493488.985 4628545.759
4-[(Z)-2-Aminovinyl]phenol 2594621.09 280689.4163 1707086.924 1936226.173 1775972.894 1159122.188 4982249.83 4150774.079 1828096.461 961176.5535 1280983.147 1132542.482 1923489.393 758494.5438 1220607.307 947937.0253 908990.5819 1099437.5 1262817.415 1217538.394 1644695.286 1525197.762 4223746.265 3397020.734 1818438.888 1398963.371 1511896.861 1206909.769 1777461.396 1322717.769 5860407.473 614078.557 4677021.018 4067232.457 5027708.544 3505080.151 5497773.426 3345813.369 83587237.45 57718564.35 46374.99604 41418.21643 46710.53702 43847.86688 43358.43044 2743241 2723736.848 2715482.603 2965475.534 2763423.454
6-Aminocaproic acid 35499033.19 1187769.244 47379227.59 38337826.36 37044013.38 33692421.59 42422055.32 38179297.23 34039233.64 3738440.729 40122084.63 36065417.67 36164555.3 15073588.01 31695800.89 25565680.48 33657942.57 27231431.38 37979568.6 33510219.17 39757715.71 23721865.95 50989000.26 30204259.34 33608171.73 29869271.26 42153786.37 39338646.06 51667648.88 18848540.29 72471506.78 14097554.78 49970720.72 47092387.39 51669728.42 39871267.66 58263748.3 51771152.62 59354024.8 60601297.11 929688.9914 33306.60448 905924.1913 622065.0113 697947.2948 38857285.07 39849348.99 34606202.09 30299917.3 35692086.23
(2E,4E,7E)-2,4,7-Decatrienoic acid 46422792.35 9710620.796 48412915.34 33112210.15 66399031.43 49653149.43 48051898.86 34640951.91 31725691.12 69621244.39 44925968.55 39064004.53 55688804.31 29733577.52 40990646.5 37095381.27 61100186.28 45491443.61 47603256.23 49782598.4 52691994.79 35967938.95 84046113.78 70417569.92 54218052.6 29473106.96 52055995.79 42874476.75 30453523.16 25136957.67 46968604.95 10461345.48 54943073.98 30663368.87 66039685.96 44385985.03 67740972.96 50292529.25 33133949.23 32345637.01 39305867.18 36348041.99 35661179.17 41164694.61 41332790.13 45806587.4 48187436.71 44250809.09 46583311.34 39446458.75
5,5'-Dihydroxy-4,4',8',8'-tetramethyl-4,5-dihydro-2'H,3H-spiro[furan-2,6'-[7]oxabicyclo[3.2.1]oct[3]en]-2'-one 10085367.06 1069692.418 19180910.33 14906476.5 28983081.68 17916544.22 26981367 19390642.1 36236104.63 30795034.56 19954643.08 19515605.49 20345309.55 7163695.362 25525500 19965122.82 30055366.58 24211607.4 23970828.96 14004303.68 24988692.64 6880008.847 22465690.71 20785366.88 27257774.81 8032340.396 25170302.35 19048784.64 28976137.06 22950236.06 73238846.12 13375210.31 47080614.75 31163021.43 60408121.61 51625455.3 53243334.96 43936042.04 60162347.55 55289097.53 1617611.136 1754790.451 2143211.674 1271615.671 370824.9889 9834519.626 10276620.18 9563278.718 9580217.898 8927060.114
Aminolevulinic acid 12188045.05 785398.1276 30620523.25 27902443.92 19992293.73 15143607.02 15976697.69 15098786.62 26147548.7 19997601.71 26599653.56 22961296.26 22980072.9 9268815.521 35652746.65 23364143.78 18304438.18 13402870.86 17555149.56 12772846.05 18675137.57 11682296.38 21949408.76 16218552.88 34945858.22 21479652.8 29586742.71 21558342 11719554.99 7882157.065 49400511.54 10857690.41 21073734.99 18975262.52 82351882.44 73502947.53 56085990.29 48815049.6 34051230.27 30114468.33 246610.3237 112056.5151 234383.4063 315271.3582 195107.4343 13933745.2 15015636.37 14173882.14 14449249.36 11979166.26
Xanthurenic acid 17932567.44 118988.4069 25005825.91 24831480.5 27882728.16 19892933.03 45227600.47 39666292.11 90164898.08 22471863.34 32905477.09 28803791.7 23006987 14936210.92 36843220.1 27851336.13 51248995.31 43862214.09 77063622.52 45080170.41 33367017.59 9361573.097 37964142.83 13410503.28 31804074.04 26056347.46 35816570.15 36026362.72 50557265.32 8780100.989 63020949.26 1763737.125 70692078.26 40636790.72 71889654.9 44318195.14 80181048.38 52013115 78106526.48 58912828.1 49841.01918 25224.22825 72679.25189 31401.95081 36675.41144 37812420.75 33500145.27 46035009.44 23817841.9 53597930.35
lycopsamine 21482147.54 4664327.119 20614622.71 18482894.72 33172613.11 30539113.37 29322945.82 19589653.88 32018455.23 31048711.66 19376276.58 17291224.93 20865799.21 11531066.21 21344587.29 16894166.94 32679299.72 36472402.17 32702571.96 47552213.76 19835658.47 20205045.97 84367425.95 82731933.79 28851618.89 23354894.18 21093850.9 15938320.27 21053363.09 23206530.13 26346437.2 5692454.008 22779340.03 17673556.71 18521882.97 20393643.58 20550987.12 25183488.89 16167368.8 8703554.377 11197791.76 10985416.16 8966864.966 10669052.67 11175612.73 17804455.62 17765498.29 16307533.06 18060464.05 16291032.29
Ketamine 8129925.435 1210275.934 1974168.992 2238662.484 3619866.796 4345876.644 286917.3155 223010.2404 27991247.07 21919845.23 19122635.64 21565767.49 16595677 8642869.751 532055.5031 1131409.65 628773.981 596588.8516 22216276.25 25236117.66 45219176.84 53286118.49 476242.319 516839.1051 87068079.72 78707896.76 33295436.91 34971081.05 6033752.635 7696214.666 35665136.32 8812710.621 40644976.1 46512274.54 1152470.173 965325.6277 21310672.49 19356681.63 1996025.281 2151859.159 49020.4968 82493.58345 41749.6108 61522.58853 44117.17168 3671834.939 3856167.101 4633232.329 2324317.387 3907610.069
4-ACETAMIDOBUTYRIC ACID 3544669.695 657145.0281 5213140.153 2779929.383 11846192 11785642.98 16108162.19 10953266.35 12970109.7 5948687.114 3451711.538 2520322.118 17753565.08 12269545.11 11488632.49 12991055.29 14118143.45 9893351.841 8352474.548 6892107.626 16433005.11 7019865.147 23341143.75 15904109.1 21068881.71 15099382.8 25029789.72 20184570.73 12549293.59 9549347.596 27043886.52 12587583.3 34861756.25 26353207.87 41458201 56427378.22 78106460.63 64045133.6 63474751.67 55977324.95 347506.358 158355.3112 45192.27937 263366.4298 253084.8823 8293472.613 8613478.417 10685060.35 12073542.61 10748946.04
6-Pentyl-2H-pyran-2-one 10619205.79 1517523.795 21671162.29 16002643.9 24902194.38 9885672.361 25189165.33 18548798.97 36132238.49 35804020.26 19441769.99 16926814.79 17658604.04 6179649.238 39176299.55 20208211.43 23377416.48 12409787.36 20221643.52 23577524.2 19347333.04 12104696.62 31458789.11 14825698.83 37406388.69 19676690.31 33732632.69 11051149.98 20023356.85 31514412.75 52738159.04 9672815.325 55104823.4 40915285.62 85523069.09 53020992.81 79528596.44 62182486.06 74142041.07 59134202.5 2203999.125 780925.669 2147434.006 327827.5714 937061.9942 8380106.967 8120759.202 9243737.62 8642253.23 9383215.773
2,5-Dimethyl-4-ethoxy-3(2H)-furanone 28017926.32 4604626.696 31317035.24 28826559.57 37579391.01 30006419.79 25133676.64 18873384.24 35958250.04 27930198.62 30481628.17 24309805.64 32541650.69 15881596.45 33088322.76 27060265.6 35318213.04 26672013.09 29449237.37 22115544.25 38087937 27356858.03 80002208.32 70160474 34658535.78 23699805.43 36381496.51 29303370.3 21582382.7 15678273.46 33274672.67 5744307.709 46567880.91 24844432.47 18170442.85 36515860.09 42199775.23 37033475.25 24004230.32 20410031.98 32773762.61 24656287.57 26521004.81 28831356.61 28330977.96 29768032.06 31871661.52 33489933.34 34207445.82 29135445.62
NP-019811 18112881.86 1528934.583 35055255.72 28589206.73 1914881.027 1428565.319 29065730.16 26941552.58 39174385.39 21031825.99 28681395.38 24270808.17 32554676.78 10866166.76 39138608.13 23734484.3 1899458.878 1829068.819 25673300.39 19843994.42 26960370.92 21388603.63 33491318.44 21589192.77 50434651.51 31831814.8 49538563.57 38531443.84 1348267.207 963676.0289 43911917.78 11837213.59 3731383.497 2328842.981 52086868.42 39544689.04 56724428.04 48392909.45 84834155.42 69488806.86 65545.06591 56849.12707 75201.03871 62068.29895 58407.89204 15992513.23 16016034.02 13844473.33 12935427.4 14164824.72
2,3,4,5-tetrahydrodipicolinic acid 3785784.686 717653.5614 6131561.593 4836935.295 4452138.008 4254872.49 5991344.523 5481140.14 5744685.907 2732513.564 14774072.02 11246365.75 14958429.27 11082143.65 19844069.39 14005028.77 17519709.56 12472080.38 20463136.83 16252371.87 7493440.817 7415866.142 4781273.598 5967573.601 5530464.174 7481145.299 465384.9213 4531968.058 2947904.488 3323647.465 74706146.5 10390702.64 56219553.34 42714074.32 46176611.72 42510719.09 62561739.91 54700394.26 78637563.98 77486172.92 73712.46251 58568.91959 81997.61872 61744.72298 68581.24338 7093002.222 9799968.588 11377799.97 6418516.131 6141161.05
NP-002855 20761639.07 2542882.764 43460405.26 25289528.3 48930100.85 24653203.69 27611064.92 21927475.09 33439784.35 16054599.39 34401951.58 34240073.91 41203319.33 17110705.3 34128434.91 27537849.51 51327252.58 45190454.49 17631190 17146395.32 33929978.78 36339484.16 54356384.89 46836371.2 31461691.75 32189998.04 34849288.62 29761916.99 17465956.22 19952472.59 58980362.09 19016678.94 46119831.66 28894854.86 76315564.36 52624552.49 61263737.47 55773776.77 56643984.07 48667452.61 23453020.61 34542438.08 20370818.77 36542766.81 29486074.09 14483982.96 23323552.15 37506163.01 30159144.28 26164166.66
2-Butyl-6-methoxyphenol 14621372.97 1387213.333 17770523.85 16484687.77 32201999.65 24395175.11 25975017 23833920.6 35203401.9 17546741.06 19750860.59 16006987.03 27658752.69 14350268.47 7357182.618 24415000.04 5970083.337 13944839.58 19700669.72 18179868.68 22431636.07 14628763.84 30615527.39 12196728.03 26316874.43 21259221.51 26801485.06 24718825.23 19429159.07 20297513.29 58991610.35 19660043.88 47227194.13 29969834.45 80872800.23 50869495.17 70836309.91 35719563.97 58220064.34 73057905.29 2733981.453 1189622.542 3097180.512 1609853.967 2894704.848 8898699.217 1021515.335 9526374.115 8982229.952 9072439.812
2-Amino-3-methoxybenzoic acid 3486993.816 1302196.288 23356353.95 24967418.56 22939056.89 18460616.93 21804552.64 15126630.99 18350739.78 21855603.36 24890862 16770236.34 23539148.69 9504282.498 30359699.98 27881206.57 70843515.07 52929079.05 18110342.03 16013243.17 17496296.36 15684895.9 24536526.09 13205912.03 29147695.18 12417778.58 22540846.63 18503735.28 17219855.84 18754371.48 75279379.12 14420089.66 61736803.96 42592648.6 38102384.95 36612822.3 46335497.16 40033075.68 41433383.06 9652622.93 146395.6403 118097.3427 150445.6358 115922.949 144302.9166 26780790.23 25621508.13 22447304.82 23990977.92 25104019.11
NP-019360 24575427.54 3718788.223 41725789.73 33451140.07 36025440.73 24602905.72 23729450.37 23866033.31 25410292.79 35320037.42 29963971.86 23570776.56 29599758.56 21424507.22 19791944.87 19008722.71 24734947.29 25170233.65 19359131.21 21033096.93 21686226.38 36308485.41 45579531.64 55248838.46 28235521.65 26345333.62 36987991.72 23050415.15 15671946.89 18548297.88 77372824.93 12158542.61 77936594.96 51094959.63 72641507.54 48014024.25 47291961.64 73299494.02 59782490.44 37307062.08 2271832.46 4179611.946 2221439.689 4850138.456 1205757.792 18390261.07 20328102.24 21893641.52 18988038.55 18074990.9
Pro-tyr 11879758.01 721704.7797 17009616.59 15421100.18 21970687.2 13572044.37 24146800.88 20065639.98 25048235.54 6740575.051 20261206.82 15493066.93 31603270.49 12910136.38 17496362.41 15065119.23 17882106.39 14031307.14 15177296.28 11880174.09 11418894.33 9762474.185 21740433.9 20554666.55 25339167.14 15721757.19 27218008.77 22108328.28 19512682.71 16221573.28 28771459.52 3666039.095 47241191.2 27474601.26 37059998 24965841.7 84459949.5 69638414.37 81031445.95 65574501.45 44603.91307 26945.22743 60503.34382 32415.34253 35989.82948 11958256.12 11816310.36 10856014.33 7697929.98 12082606.01
NP-008952 9922010.315 5523119.463 31259880.03 25118778.53 37372530.66 17556218.26 44758601.96 17767191.34 43054297.73 32540899.3 29657977.19 27719544.74 31547982.12 19103980.44 32900239.32 19853673.89 41962003.07 28133322.5 30274795.9 28859840.06 31683325.6 50986255.09 55077502.88 58229015.85 30435353.22 24090440.21 23783886.24 25883490.58 30099717.25 51915241.15 60889230.6 5143286.219 42249964.04 28867733.75 61059774.32 53785643.54 78023269.05 29510444.06 36898861.1 22582780.62 22266836.63 19218119.88 19158305.07 22874686.83 21274131.9 26801955.33 27876120.48 24697355.25 26235008.35 22626430.43
3-Hydroxy-2,4,5-pyridinetrimethanol 15341659.68 415603.2665 16412443.36 18448216.89 4792723.038 4576073.623 9073001.671 10894438.82 16607670.73 9824901.904 14237300.28 12706385.5 7590434.394 2941480.248 6795725.807 10033163.79 14544236.76 12144789.64 19082775.69 14407118.14 13901687.42 5569932.079 4850995.284 5490263.965 6444734.341 9001292.07 10603700.17 14282720.93 22213139.05 5074746.827 14664452.81 6744304.415 45488311.81 21383222.19 28190091.28 15346980.71 56230147.23 29271596.17 32359904.52 17209527.33 135661.0168 76357.52189 320974.5495 123205.1592 112816.6138 57108603.84 47878402.32 48204570.39 27982407 72379411.22
lentiginosine 2073601.696 478801.8796 2856220.002 2010011.202 2854893.961 2014687.941 1122431.466 1050651.316 1644952.738 305607.1867 768210.205 839601.3796 1314019.085 261099.4886 800504.6282 1202647.927 840808.3955 777278.1783 3106095.344 1394640.271 7466908.674 3982152.288 3538630.012 2152608.869 2125851.252 1429803.877 4241867.196 3398099.884 3679910.744 1475723.16 66228149.65 9475383.148 15133382.21 7380867.308 11433733.51 12314755.07 74382017.18 56876466.74 37042123.99 27298769.49 53029.00853 542518.1361 531611.2006 564918.4585 467296.1473 31567476.15 32133798.84 21436320.98 15623915.13 18990972.05
4-oxododecanedioic acid 10824227.59 956822.6133 18993908.76 16886293.36 32880299.87 24505157.22 47771384.89 39332626.86 41466793.7 34562190.93 20430228.08 13010931.17 36158669.51 15327323.82 41868927.42 19776394.43 32557276.95 24144581.4 46043167.39 41254230.69 18399583.11 14019582.89 53013768.39 3356483.129 32954037.62 25847860.05 28668185.04 21379639.65 54836434.06 99437363.1 42214569.38 11955990.8 30855081.48 25225389.28 75690345.84 44267243.99 20857384.92 66457389.2 105931020.4 57731675.81 1361563.057 778790.4714 3072849.463 1119184.674 984970.5526 11627977.25 12037972.22 7592657.119 8438372.826 9749208.597
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine 5356495.274 715575.7234 12444014.08 11677727.21 20994574.82 21703694.64 4240880.646 4027519.413 5787621.391 361135.9618 14938709.14 17830063.06 28615055.48 266781.9335 25371494.34 15790661.93 72825080.77 48420645.56 56188172.02 31635108.09 17388759.73 1301040.361 9641896.642 8006138.018 11396143.4 7786885.274 11456059.8 8005055.953 5549562.186 6515341.583 40883652 20267677.97 64492480.32 30626509.64 11238240.84 36571647.32 37037040.44 14660036.19 24544753.11 4265807.558 69905.3634 68869.21449 66139.50377 67037.92402 67229.21786 3483214.41 541143.6394 8549022.41 6740837.33 4219145.608
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 14190053.69 1847626.426 15444899.07 11967150.9 26353156.52 16300621.63 40348805.24 21869895.62 26708613.82 31522076.23 25646010.79 17634861.75 26939416.36 19902374.53 14588709.17 13535967.96 61657679.07 80926882.01 33584876.89 57537108.61 13848160.91 13247703.55 22806676.74 11392000.31 48177434.38 23248808.85 18277076.72 12721929 12616490.5 21694129.36 40058991.14 12356694.68 40569478.62 26746057.22 65130701.12 37485088.24 43072483.03 29269260.28 45757809.45 32434974.98 1936835.404 653215.0342 1357172.944 1149898.036 593989.4535 14645643.13 13007747.74 12398593.61 12375402.39 15984808.99
(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol 7394239.789 532333.5419 3021276.183 3103618.794 692514.7679 657130.5343 13438611.42 11459472.92 18129047.85 9442617.223 3727215.295 4105117.625 14476311.04 5151708.661 6873448.92 6204311.109 6709594.578 5093185.754 53161483.85 34805730.65 14196605.03 8900289.495 4142726.005 2870252.347 1616029.846 1807880.753 4050039.919 3824447.521 4998590.235 3873683.757 72003183.39 12330497.08 31732721.25 22557716.65 1537458.767 4468203.76 4514567.534 4615899.836 4302287.698 5387588.542 118183.8831 126662.3852 113339.2596 105137.8848 84036.8407 620613.2839 1440212.488 1454261.851 1440638.631 1482052.549
(3E)-4-(1,2,4-Trihydroxy-2,6,6-trimethylcyclohexyl)-3-buten-2-one 22488490.77 2393908.356 24424215.25 15447900.02 25138463.66 20926333.55 28148843.06 18614037.06 27514450.22 20979005.85 16898630.13 15167919.35 23809609.11 10795177.1 25394486.42 18597901.3 37640091.15 27418395.73 25111649.01 15555863.08 29265586.84 16178185.54 28900807.01 41358027.1 32720129.18 18264403.52 32686273.97 27100907.06 30084280.01 18309211.7 26411769.29 10078917.76 27123209.74 31104055.58 44108985.93 38303682.13 42415739.6 35850054.97 85742843.42 52654616.67 12493168.12 14939611.69 13284720.28 10419882.72 888368.8028 20922580.4 21440013.1 16110874.67 17097660.11 16839321.54
homovanillin 16002807.77 686414.8331 40319147.54 34727452.06 24657828.16 7901717.289 12328862.35 11061612.35 21835879.86 8076771.983 31234649.1 29842660.49 31856339.03 4839065.661 29779709.04 8895937.694 8970128.011 7414008.73 15065057.55 12353869.71 25484865.85 13257079.02 27165587.84 6893395.164 9749903.777 9022934.438 19023157.38 16991129.21 18454537.16 2590744.392 95126512.46 12052295.62 81764505.46 56886257.95 57085450.61 27257534.79 54584542.41 33095317.04 51221448.52 40626877.06 147617.5222 144948.8729 127012.8437 177024.628 125533.5898 9550752.033 9759154.617 8401250.429 5924418.156 5754572.459
3543 27648712.22 5470516.464 31178866.94 25730930.21 35811681.22 35926617.18 32240004.95 25914487.67 35734350.94 32250485.23 28155122.01 24220441.79 35287844.33 17346398.36 35608517.8 28273734.35 36068639.97 35723832.3 38342815.13 30986075.98 34268758.94 27064368.13 72900094.34 53417647.93 34140673.08 29586486.74 38222352.75 25703308.05 28464975.09 23260405.98 36574543.55 12356016.26 42540501.32 30996141.03 33776219.9 35865666.72 45231188.09 36023460.86 26248273.99 28820008.46 24954279.32 22441507.28 26235074.44 26769902.98 2128058.167 29076215.4 28797387.15 29838083.06 30673933.79 30311457.42
2-Aminonicotinic acid 8278640.388 823890.9684 20640675.88 17202936.76 13791566.77 9440520.98 19352456.23 17199925.82 21200116.44 68268371.37 7763311.443 7855134.24 13299961.83 7070123.071 10887853.4 10886618.08 28658228.95 15395481.85 14081983.83 9719818.853 12156431.71 6816197.593 19940645.44 11980718.16 11384631.25 11235718.4 21666005.79 18272332.58 3563199.793 4113470.051 36995996.06 6662549.868 7003116.589 3290242.16 24708092.56 23470945.43 31605254.59 28652310.88 105370796.7 69314396.56 323997.9418 124263.0582 113229.6362 607687.7192 284404.1204 10497297.37 4103672.208 7694262.484 8201469.045 10942037.55
Harmalol 20187369.21 2292381.489 20601623.42 15289676.48 20478902.34 9518434.076 18960523.01 14945069.68 19017417 16472848.4 24964470.47 20065206.65 20965617.83 11978200.95 25079708.71 19164652.33 16941395.27 19893116.66 17112988.05 12163745.54 23472552.69 14664375.27 12280334.97 12943717.67 16612070.36 18314961.12 11880421.3 9703122.635 9408265.354 8009359.968 87488911.27 26746045.55 42599892.06 30347973.6 58281938.98 42257402.96 34607472.15 26742156.27 47292325.82 43888280.96 1173403.384 3078815.81 919632.822 1665224.8 3449140.401 4359768.456 3888769.625 2646765.709 2378109.952 2866321.525
o-sec-Butylphenol 30495192.11 5577627.302 30050498.52 27113627.39 73636167.61 49429929.8 26791106.62 22994584.32 24463657.79 22090869.42 27342961.12 25771792.71 46265188.13 25793602.73 34711014.74 31866516.34 46133491.11 38028850.31 60011417.9 45132144.95 38372998.07 27869959.45 47803228.43 39949409.55 41027907.2 27712073.87 32341774.89 22024025.71 24685175.91 18287408.82 28896316.37 5381518.24 36060068.39 25912161.54 35567279.82 30362303.89 42829138.93 34777133.5 25898048.3 23495688.7 24512799.86 25414367.73 28564667.34 32475066.29 27316400.79 32103260.28 32197586.59 31293419.92 36942190.27 31204871.27
n-propylbenzene 29593443.46 5212492.966 33216422.98 24833940.63 36409668.39 28701088 19918156.98 17415931.38 25631693.57 22919491.12 38885391.12 30625617.47 31935596.88 15152079.57 33339616.11 28380251.23 31168119.07 26701764.64 25974297.59 18819080.69 32013469.61 23206265.67 73730976.71 55190255.91 34802778.41 25005856.06 31905851.11 23341476.67 16552237.94 15586969.14 27677396.84 7737816.097 37601947.9 23745775.05 35456101.12 27574298.28 43177841.68 32681430.99 26449557.27 19421424.81 28112902.41 26649384.31 26067821.52 30580881.09 31625506.18 32949656.8 33080255.64 31244999.66 29918886.08 30792645.42
(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide 2361585.216 513115.7153 22532599.27 19817976.85 2976881.379 1817724.108 9364045.195 7753450.184 2136268.852 1501364.818 59497906.83 53546407.08 51894352.24 26174801.53 54606943.06 27712915.02 59795604.51 53286676.73 6504177.28 8110356.087 2007994.471 1624759.602 6118803.629 5402100.952 24388570.28 31843126.51 12813718.9 11473224.86 2974266.281 1337105.438 15926732.92 3406641.203 26495136.88 15057132.94 70158142.15 46284430.37 49037427.77 52572515.12 36166548.06 32182392.44 56206.77306 69787.09869 55818.32925 65932.48044 61269.83472 11014712.91 10843967.92 9834817.301 9443115.14 9726783.799
3721 12125168.5 1613686.557 17680485.42 19336123.38 25262650.22 9406752.558 32369358.9 35469541.19 39630102.88 23001188.45 16198432.24 18134928.25 32431622.35 13234990.91 29937821.9 22715968.36 37527968.73 29221791.33 39821218.29 23760464.94 19618926.98 17803724.99 10162264.53 8820388.897 31741898.11 25739274.51 26886336.23 34441253.73 22516513.91 46953102.52 24999236.58 14531664.21 34944023.6 27748787.64 60630648.6 47842369.02 92538422.52 60740146.91 52787081.82 56244916.57 7916046.296 1648229.77 4967579.289 2054006.992 2872184.657 5330144.301 4306852.192 6091229.101 6619516.49 4817250.37
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 8937565.6 348046.0061 12824338.59 13557527.3 13833859.11 15784477.74 16523497.28 12546910.94 22556972.02 34050347.66 10502323.12 9858021.834 8445608.436 3862745.803 8145952.199 12668398.59 11858763.85 10037177.23 32866057.85 21059175.43 13810118.12 7710271.651 8360949.745 4237164.836 11228339.56 10910010.95 16166630.59 12655692.27 60177499.9 19048952.51 44593872.17 8890003.989 62084036.53 34879268.45 29327396.35 20026237.71 77337878.56 52605575.54 55793738.96 45552072.38 62244.66708 42463.4832 72383.72141 48425.62013 53173.91651 33411440.69 21714967.31 26552265.99 23364703.76 48750283.05
(7E)-7-Nonene-3,5-diyn-1-ol 18106111.12 1693404.966 21175578.64 16892295.36 28157234.38 22435485.52 29203931 24504599.4 41166970.59 25507572.66 20805909.86 18960586.56 16033469.29 7306119.855 44545894.56 25431506.14 26207051.08 36374796.2 21840382.32 24452455.25 19862284.65 18085976.57 45335667.57 32321658.05 42122280.62 13457684.43 31577671.4 13788086.01 24454268.35 36202889.6 53056780.36 10181973.18 53829180.62 40974117.38 74647895.03 50224037.96 79133229.58 60476156.21 82685344.19 61282156.91 21601506.84 13496007.53 23389622.61 17617915.57 19549409.35 8197247.604 7601987.115 7587334.079 8151440.38 8648289.849
PEG n11 11021435.17 767870.396 13780947.24 14141406.74 10518467.47 7048687.74 11368840.18 9773314.318 13117430.01 6706953.806 14182816.08 11867300.37 11871670.31 2976838.092 13225217.87 9216750.119 7414639.936 5500520.386 10300515.71 6368562.697 16193985.96 8496512.146 16277532.75 9695866.956 15658838.14 9309677.093 25094229.99 19070228.15 6110405.891 3914997 47582179.01 3959454.758 35004844.66 20857881.58 48240371.78 33483399.3 73567948.44 48446442.22 68463748.23 49547148.42 2502352.727 2546515.256 2927050.748 2660174.201 351629.2438 10955246.88 10901930.88 8347533.275 7519186.215 8857417.037
8-Hydroxy-5,6-octadienoic acid 13073421.6 1179782.754 17378661.47 15979492.06 23801620.86 20434244.36 24410832.08 28227475.81 27906922.35 27923628.76 12831397.25 15269264.36 26788062.49 12413206.81 26126612.61 23648584.97 28584511.21 28689408.18 33776407.21 27581902.25 13924912.87 15817966.67 50683630.59 22480511.08 24394025.37 16161292.87 24461077.15 20892600.05 26376965.38 12241455.98 43414389.91 11791997.19 36003000.8 31292222.37 75258765.74 37268920.89 70169493.93 33981826.39 61771270.82 30895616.56 5382328.105 2785871.211 6353767.771 3473698.101 2582346.729 8493187.785 7630511.8 8833289.184 10505881.24 9658962.765
Volkenin 6241739.834 668755.7865 12552128.51 11699881.68 9187797.858 9221253.603 10795471.6 9608873.69 13402098.57 5650326.454 11474769.72 10178412.53 11906412.23 4478687.667 13512509.77 9466313.655 10447644.35 8781533.149 14453001.21 13216891.97 11531084.56 7727042.691 10631139.57 7628039.04 10082494.22 8438312.711 12280119.02 10064546.86 10500746.7 7185224.87 72433452.15 12976322.36 36467287.77 27069986.96 28880847.63 30218224.84 41671751.04 28508015.81 34177730.42 29351753.33 94970.64551 116751.0513 82960.33685 85538.06528 73006.93959 6120349.241 6313116.272 7244062.946 7106378.598 6905697.716
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid 16353555.54 839913.5873 16047660.37 17030214.49 17270517.58 13045315.74 30204137.96 25531544.82 31758970.77 12292881.21 19176836.59 15683464.15 18255583.43 10677413.9 24632507.02 24863477.36 23469072.87 16808805.37 28721607.13 22607008.72 21440529.09 11401824.61 22991893.08 16867043.37 19368046.65 18681457.28 36055949.13 32341558.1 36574750.74 20458391.11 50276984.79 12133561.04 43671963.63 30888242.67 49764751.26 36780193.88 76688210.67 52495803.62 70298529.55 51407828.76 41115.86406 25622.60986 49000.1638 30064.12685 34160.94823 23549693.3 18609464.77 17024802.63 15989230.44 27852818.78
1,1,6-Trimethyl-1,2-dihydronaphthalene 6498738.908 354862.6145 7650373.766 6055713.658 11733703.99 8937417.018 5025266.755 4397798.464 19911364.7 13709943.38 58121332.87 46310583.66 9094835.711 3525582.682 42584394.54 31728328.95 9492528.743 7533333.897 28611760.85 20883720.68 7311478.024 4142836.69 5969554.166 3906586.331 4667407.52 2586634.455 10567516.26 7845727.78 4132945.036 2826785.008 7448796.368 828666.7146 22340098.52 14422099.29 20478429.6 14975178.77 71783244.51 55250326.9 10335950.12 8439781.478 1241405.137 1546807.768 1226958.468 1308196.737 1417584.988 8485285.408 8592800.12 8281906.409 8387086.308 8099663.296
Benznidazole 3433785.695 482931.9861 13764048.32 13162473.72 6528180.267 3915044.725 14468746.05 14177757.96 21489533.76 16570945.21 8942411.909 8263159.712 17040325.68 6299210.817 16257737.54 11282023.43 7058349.503 7643527.723 6891045.875 5342081.118 7273454.557 4455397.321 19092879.15 11629685.25 20834094.37 12560411.98 21412483.05 16806845.18 9431823.915 6344458.579 17096721.14 2932571.058 32548699.56 21904394.33 49213369.4 35725980.68 72161224.59 52896439.05 63605935.52 48844912.42 48882.50945 37062.0675 50549.43772 39369.18902 41523.39132 14291874.72 13687939.31 12778583.14 11878639.61 14218122.63
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 2294338.633 110755.7776 1179839.38 1365936.273 10485114.45 7093092.154 2892189.468 2780288.032 2024668.068 1206353.552 1156931.382 1920829.097 1880238.678 847129.5625 1616768.903 1331632.579 11272854 7670187.19 11506550.16 9975426.686 4262803.538 3173422.351 4607460.998 3402445.112 2256183.905 1336636.939 2119274.343 1866590.613 13082477.96 8812724.477 31865557.18 4854621.365 64801461.76 44704457.95 12805223.74 9361430.763 15059657.23 12026777.31 12290719.85 6567698.293 356961.6538 67459.74998 374583.4398 84599.18723 96231.58422 2561149.113 2479158.709 2042801.95 1889286.79 2464298.931
(±)13-HpODE 13159891.32 1262438.134 9078959.915 6982562.429 26945591.44 21244425.68 22057778.21 17564975.78 17764924.83 12250281.82 7459510.908 8143115.923 18289405.34 6479232.162 12107545.56 9754691.093 25871544.26 16022027.96 18882211.07 15548967.22 12641898.57 8583129.754 14462921.17 11219808.04 17637673.51 11064373.8 7709620.269 4761141.326 13332602.4 10872450.85 44488123.9 8155901.607 6783145.344 4507054.808 71099413.63 50973499.57 15102827.4 10734823.57 24170017.64 21464297.51 4712265.541 3024579.309 3411884.316 3107902.925 4009248.739 9547107.814 10020110.69 10894123.07 10453568.21 9840744.307
Diaveridine 6833208.344 145855.4684 9031293.008 7939119.482 17094576.99 8726981.625 22384024.63 19520113.63 34304475.18 27659890.98 11445843.47 10475138.01 14598672.94 4040005.498 28800849.34 15053443.02 21404884.92 17824994.65 26989695.03 20665267.23 14934134.5 8165757.88 14045186.51 44570601.48 21073330.92 6435611.274 16491248.01 9626274.779 30342315.12 11930930.21 37606336.02 4815023.369 49692594.85 11531289.59 49052328.91 26986670.92 81495341.06 21971245.64 44531823.98 45786702.47 1364979.593 505197.0798 1356887.926 905114.6383 2589477.151 5033972.242 4108377.088 5853083.374 6176614.337 6154816.661
(S)-(+)-2-Aminobutyric Acid 11396402.63 1275855.244 15267753.46 14114526.34 22484129.08 18081259.18 20057257.95 17074146.49 24480657.89 16172592.47 16025022.87 13820899.07 21253867.22 9872877.669 13552599.34 15488907.56 28468814.77 25158143.44 18588729.22 15304264.67 14865689.35 8378714.57 25884825.94 17336233.87 24186137.36 15876154.52 19289795.56 17022119.66 21848764.17 19926529.48 63570799.61 17274115 62150143.75 42704088.05 55062976.75 39341274.25 43861743.98 43081987.85 61171483.74 48625513.84 61398.92165 43806.54835 498116.3286 387536.4294 344740.4156 13032512.6 13370262.23 12265095.88 8000033.267 12246269.18
Glycocyamine 8791123.84 174759.7445 18477749.09 14695081.36 5384280.744 4065966.317 7211889.088 11139491.68 15066498 11771912.36 38555187.23 32703966.79 19696394.18 6182036.027 16818571.81 14573980.93 44837170.62 36154756.97 52807182.58 30976916.92 9479766.847 6049696.392 8884798.857 3423860.109 3931433.8 3447186.293 13493743.34 7805242.288 10016531.53 3347872.956 57088600.7 3588321.172 31714102.53 13601314.01 25192973.94 17908809.13 34878828.9 26213430.13 41233861.37 16235117.84 142396.5741 68820.46932 156825.312 76618.6004 63603.43612 54192722.46 70516206.42 46811705.52 28410136.64 29755511
9-[(methylthio)nonyl]thiohydroximate 2325936.061 100082.4427 495118.1105 440188.4469 6100639.622 4434605.436 1219412.051 1088663.124 1696972.572 1342833.425 789251.4833 536622.7862 1036881.75 482126.9518 479528.3243 564550.8258 7264374.553 5559011.741 12825194.96 9995149.38 4506534.347 2921998.29 1241696.507 795029.435 977821.5934 1001545.504 1561581.134 1329847.536 13968627.81 6749830.776 42158583.36 5058147.397 60938350.63 34692389.32 8232921.465 5323923.775 19608543.84 12502103.66 13927495.1 13076852.78 58929.38951 26144.83963 70240.51185 40287.39529 39483.76885 2254646.336 1687682.087 1336124.387 1539066.74 2649180.993
(2Z)-2-Nonenoic acid 29372717.16 7031600.395 35201835.53 37925105.19 40957971.11 34909794.12 22904441.56 14941756.28 23185979.87 21765310.74 32633454.18 24496260.99 37600156.2 21725860.52 43403349.21 35503016.18 32847415.39 34464290.28 10718833.68 10920931.17 45736741.67 22751958.58 63748168.88 52399557.21 46306093.48 30442535.3 39012754.88 37814972.74 26959323.78 22709923.52 32834109.31 9758713.788 33417958.24 32858382.12 34387135.92 37176541.75 41216467.53 29536601.71 71950868.07 58557552.6 35274640.87 29287178.26 33614644.96 35551717.67 33245457.51 36721762.73 36480781.65 36660355.11 39533339.54 36897942.45
3709 12171297.79 1132256.095 18270082.45 15948498.66 16616873.3 11369926.67 12900521.9 11311412.67 18336065.27 11793996.42 13781838.73 11845547.51 10419192.56 5509391.722 22330405.85 19293779.94 18743138.89 13537885.26 16823452.62 15206568.81 13616303.36 11470672.05 17904317.44 13353678.65 22303330.28 15223052.61 31447120.55 23754347.96 21730402.71 14413083.48 47452179.04 11041992.6 38522136.03 25474793.41 35963776.4 27876264.38 69629520.99 50959752.26 35263210.43 28307730.85 83973.10923 87295.09035 104823.6778 116898.7996 115516.8352 18166962.08 16509846.95 14284537.24 15771885.74 17812621.17
Acetylcadaverine 11019122.45 493678.0864 10444892.23 13284073.17 21939429.61 11811599.7 9347698.932 6551110.272 13949319.29 3731592.095 18554477.65 15466336.54 11897369.86 2541133.013 9644023.736 6623692.957 11861570.49 8431895.514 13251509.56 11879153.84 21847408.24 13901573.45 23133082.4 12151883.09 23313216.13 8922853.407 13744753.83 10128144.86 10864034.32 17544678.53 42098544.2 4171803.87 55781565.05 37292765.15 26362264.68 20421640.61 41474090.42 30260545.57 85458976.24 59033655.31 142909.4557 44543.43783 89895.67859 52055.88389 65748.59221 30431687.85 43306164.59 37079578.48 21972600.55 18975496.76
Valylvaline 3795231.584 1005619.132 4615225.469 6273706.539 25188853.13 9204308.124 13331776.24 15220648.33 23130142.08 19709780.74 16486642.72 8544926.355 14896163.06 19666509.55 5757060.317 8026573.732 24629803.04 73161347.07 25615877.91 51733232.34 4978584.113 6697284.17 11930976.26 7657592.748 31042549.53 14416257.6 7504149.12 4536609.133 4522904.152 5402545.421 7959238.564 494876.2866 2085124.949 1549339.222 32658356.75 24833600.39 7707451.53 6107269.011 17758613 12430081.32 139748.4092 107762.7841 145282.0765 91976.14972 107878.5151 8990261.834 8878075.922 6256937.372 5870163.235 7959270.665
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one 9734389.136 830386.3559 14875998.08 12050611.85 27331260.68 25402014.76 13546022.78 23608183.28 18260138.54 7346983.328 12716781.37 10916525.66 15441540.58 9192774.722 14449034.99 13639727.6 37679982.45 33708715.45 11598349.46 10324267.69 15936619.71 11189000.32 28529776.32 23147124.54 9419098.345 14971322.2 15032851.84 12920103.59 19330834.38 11865436.53 22577221.4 8398717.844 66180607.48 51003513.64 31060458.74 29989794.93 35700716.22 36134059.11 41863905.72 38004912.78 916764.9699 323856.6008 924197.0668 525254.9483 763621.0818 9442676.472 8735563.857 8296567.181 6173996.147 9710882.404
Mevalonolactone 22562806.82 3229812.35 22681761.62 18888382.29 18805874.46 27664755.25 18309041.16 15360006.94 27935506.91 21663775.06 22652537.78 19105349.46 23152250.61 9157238.408 24075469.69 18811055.23 27694639.52 22532659.66 21653826.65 27036044.41 42762293.96 27045382.48 31930330.29 67147677.54 21476483.37 20292962.14 19680586 17580289.81 18201139.84 13833638.95 36482232.36 13032843.03 39332939.38 40616549.99 38019413.41 25956881.33 41816222.18 34159195.04 25146965.18 16820960.29 14326205.12 15767497.2 13490588.68 20421395.07 14233904.25 17782298.54 19814468.9 21052164.64 21818924.94 17196664.2
EJ4025000 8128115.396 158739.3181 12177016.59 9137705.44 8005141.131 5162834.209 8165869.849 6404024.218 8685903.001 2958733.27 9607476.451 7554975.117 3045578.533 1342497.518 7107341.637 5873839.552 10168310.35 7693118.949 9263499.989 6038098.792 8986034.749 4691041.889 4172607.778 1860719.993 5508687.479 4118035.75 6709779.688 5112248.093 13682441.94 8433939.633 17779252.7 1356977.93 30770888.92 8674702.315 9061551.626 6011675.79 20243660.75 13839002.46 17074392.83 7513988.488 36039.52962 64611.36968 32603.02044 132405.7906 42726.64352 52333171.92 49783130.45 45830557.67 24490775.04 39571002.4
Daminozide 6758848.153 226616.5597 7421403.383 6599073.877 13943716.06 9611533.866 7130740.376 6116381.943 6499626.695 4481279.627 4956612.033 3593731.807 9931457.16 2830128.12 9117489.812 4120885.213 29480152.17 26081595.11 20498952.01 16413749.88 10467382.95 5134100.775 8737886.437 4503608.292 6682673.319 3493161.62 7657571.132 7182233.343 9217594.62 4915085.447 51493325.24 6136499.463 61086471.85 45451933.84 27463862.83 27066937.52 39792480.37 36559608.29 35644879.01 28789126.31 62403.79256 45354.02041 60337.46117 42117.55333 36717.9065 9775939.855 10129062.34 6537836.701 5744638.467 7426258.676
Thiorphan 8394808.097 423686.2833 13159997.6 10562606.17 8739641.008 7199196.997 7976849.899 8113108.587 17782516.21 7912927.098 9594019.505 8135290.002 12711901.08 3412760.261 11582617.42 13969183.64 22574533.01 18023300.15 15530669.52 9739997.725 10480615.47 5854457.805 10169190.5 7171419.613 13794261.07 7471335.892 16335259.55 12001604.18 5433374.541 3815149.761 59365735.73 7377393.963 19820979.8 11737057.63 62499485.66 43183709.47 32275369.27 27198520.19 44953433.55 33473654.08 45336.08167 33335.35265 49652.31887 36560.21489 38718.4552 7545535.626 7401138.429 6404562.667 6179209.659 6960238.782
NP-021018 9977114.84 1909666.245 20178399.77 22373409.39 36333558.82 13737984.63 33356876.2 15956154.93 32862348.38 27605350.69 25729722.34 17094769.75 28305676.55 8897055.991 34626969.84 19674939.07 28171865.18 24792274.5 25477713.71 17866661.43 24562317.31 12301857.17 26373573.35 24783474.56 37729847.16 21040953.94 15931904.68 19792266.33 28295539.31 20087086.07 56700644.77 13126913.86 30233212.68 44483288.02 40573104.3 60831828.95 67520717.39 55570214.01 44506649.11 62615409.37 1774512.965 599426.809 1047981.146 925671.242 784962.7989 9246830.749 7719099.409 9239199.301 12587034.76 11488848.93
Ginkgotoxin 10018578.82 1008144.787 25973311.28 25672491.08 19629273.95 18742019.7 24013961.19 21655891.96 26505927.18 20396786.65 22073954.52 22484970.26 28422359.29 11743750.55 32066210.95 18422433.38 15717091.83 9858157.685 15807023.42 15658429.54 19726901.04 14337572.37 25583930.45 18227726.85 21967813.12 14842239.88 21573460.07 17858891.8 22793372.79 14733085.65 59526545.5 10048159.99 64654949.8 47072545.86 51446249.73 18301709 46587164.27 38522770.38 55758201.33 45825788.69 310542.7054 171518.1743 273052.0245 148969.3009 352276.7852 17317783.39 17020616.4 15656458.14 13785053.54 16206629.01
N,N-dimethylarginine 674770.8302 80328.64058 1541086.085 2381880.547 270957.8738 3370718.008 2281437.402 1842366.048 1005962.38 343527.9367 568696.3311 506494.4929 1228972.411 588626.6185 523588.511 522333.6193 354172.979 274256.495 996664.1442 653776.5909 918220.8652 523284.4215 11865934.67 6948956.928 1996298.749 1294173.75 521045.4598 341485.2391 200907.2685 160365.7773 28822149.57 690340.3907 3314080.89 616598.8747 4182120.075 2819423.042 1555714.092 1421894.766 57724853.88 50410551.02 48186.98901 74764.3334 75775.11675 74382.96786 58925.78601 2507581.689 2462904.263 2769995.407 2906390.724 2977699.832
5-Hydroxymethyl-2-furaldehyde 13558148.22 399874.0606 12104496.69 12662018.78 7319224.206 5471190.68 8282288.053 7103620.74 8420888.864 6031628.967 13463215.5 12989307.75 5783052.014 1616193.317 4333687.185 4770715.666 5563494.487 4946533.447 3752848.334 2864008.331 10622457.79 5808005.301 6256865.024 4583907.406 3701497.095 4005572.883 2678619.079 2335648.605 11643805.55 7506875.642 36718636.02 2663871.936 13719456.78 8880812.533 18507586.92 13065035.59 12360121.26 10646169.52 21776917.07 12101406.96 85276.56017 31681.22035 83764.423 50564.17409 77569.78847 56161405.01 56741998.43 32042630.43 24237231.68 38058835.97
1,4-Dimethylimidazole 21162884.77 2299334.688 29183913.49 31210879.18 29646938.93 30453288.84 32245563.23 22697253.26 38087471.58 23250735.24 41852011.6 36846821.18 32416125.83 18143099.8 22057785.82 22265950.89 26006489.62 16707845.65 31443344.31 23271369.28 25861259.24 20244633.82 51340720.05 33623900.79 31076906.35 22587258.21 23597162.94 24346320.21 39990536.92 23147380.99 32020068.47 8782216.512 49839600.56 43526886.13 42569892.67 34910081.42 64641251.5 61914695.15 38284135.31 28118605.62 2523303.527 2008575.269 1104163.133 2538694.506 950025.931 10446173.92 9682955.161 10272198.18 14925377.71 11403651.29
3,4-Methyleneazelaic acid 19856988.4 2686572.393 21468491.9 19041532.5 22202897.78 19126501.13 26913833.17 21048018.49 27717167.12 32992574.08 21950639.26 22261961.31 29381067.48 12878451.76 26013530.52 22562916.77 34852737.22 27744147.69 32799438.86 29104427.55 20638523.63 19762810.31 60105851.33 45637519.96 31296099.22 24661826.58 15997837.38 19391907.46 18408676.11 13220044.78 52566995.35 8086794.728 44171432.96 29082574.34 63264221.18 48755764.1 62332890.97 55397252.63 54472243.34 42694191.08 7951587.857 7808106.356 9139115.503 8218028.915 9404859.598 18367355.65 19450113.58 19545639.68 20456689.83 17258701.77
1,3-Diphenylacetone 4259796.389 278164.3554 5205903.337 4459769.732 14627257.9 11281885.58 9289923.343 7560523.621 12326409.15 3843450.734 5730180.972 4547413.114 12942978.06 5055634.75 3842258.195 2364282.245 13675005.36 13948662.77 11066356.78 9352538.718 5088112.475 3921095.677 12334785.69 8405610.491 7793697.463 7533411.33 5555113.35 5281300.838 7761355.443 8357318.238 51703400.63 11014805.15 59077570.94 46893887.6 36208639.83 31448086.63 60088854.66 49256770.56 65828294.46 54615569.7 68330.31787 51235.26198 66945.3308 50683.43171 56229.56244 6741629.129 7375946.816 5837373.326 5265337.338 5191530.096
3-propylcatechol 16319512.38 1704094.109 19444193.85 17086217.34 26532011.05 18514247.28 21652221.06 20255761.03 31303386.93 17022479.13 18715922.86 15544427.06 23409548.35 15649717.78 31620272.06 21407547.62 23854559.09 30878892.15 21556734.9 16733174.31 19548573.98 17193587.85 24390059.35 9645393.949 22699643.59 19687097.24 25024673.59 17564164.7 27551119.02 39337662.72 45739953 15109440.04 60699539.9 30005784.26 47282570.84 33310615.34 52493587.11 43101418.12 48106680.12 40728125.98 2426448.815 1791694.467 3975322.211 1097333.532 2132165.518 7013147.681 2220223.695 5963611.367 7780295.384 6401244.395
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid 6601373.125 332681.913 12204736.6 10711068.87 14764537.18 11233726.38 19468882.62 14966493.22 24224268.18 18818013.21 13496058.95 11027687.5 16841430.37 5172398.215 17012475.11 12795023.39 15529857.48 10872918.68 13839023.45 11447367.83 8758105.864 5487658.031 18263300.53 11357468.3 25389566.28 11929102.71 15867449.48 11858491.11 13344473.05 12356062.72 47345421.46 6905933.042 34888534.7 24708377.6 63856123.6 44888147.84 50929018.32 38248997.48 63245469.3 45958834.47 2724109.943 1040256.145 1081592.498 941271.5622 245452.9526 5331857.479 4654658.64 4782042.577 6571062.053 5611441.574
dihydropyranone 20454707.5 3256045.905 21630071.83 18042288.2 24778078.17 22363044.72 14965659.86 12642685.58 18316467.25 17449306.54 24231926.79 20983045.32 27701650.68 11855918.71 30963917.9 20080652.76 24005617.49 23622185.37 16013580.64 19125007.86 34240605.8 21065717.65 59461395.97 38297177 30080607.17 24586469.45 27515012.32 19876850.19 12521868.31 11490004.87 29240086.64 6733947.126 25197348.5 21766118.47 32844750.44 25829872.15 25692353.06 22387858.3 41923919.67 32007486.14 20575340.67 18352431.57 20684362.98 20013391.15 20374057.06 19542643.53 20704257.26 22226881.85 24782751.27 19777398.52
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide 3677077.249 125205.9242 3147205.579 3042537.635 51233122.44 38297264.9 10424687.8 8826834.144 6580311.273 1847927.352 6158052.715 4754705.789 6587669.189 2128840.255 3480191.79 2266072.407 23955317.46 21845418.18 12308504.11 13473702.97 6839321.809 3884316.612 22586038.27 13721245.79 6461117.41 4357483.644 10929732.46 10101973.68 47408961.93 35139223.43 15836184.63 1289192.681 16593942.1 15391707.83 8151701.519 6430623.922 31282348.41 23811211.06 60217911.27 40976216.23 155087.6788 26289.28424 65879.2063 32261.36318 113326.9234 11888604.89 11290737.33 10491090 4966944.663 14241635.41
D-(+)-Glucose 18125261.12 1658227.364 43316439.76 30856869.19 5281520.723 9961703.814 21193089.42 13852833.82 16949522.88 5590289.694 36526464.33 24786925.85 5856612.375 4050488.857 8834566.328 12193025.51 15322420.71 13013991.82 11548761.7 8272579.999 12791169.88 3961828.627 14368968.84 2880709.361 8896818.252 7043306.292 23405818.48 25414330.97 5405836.201 3754988.552 25038733.62 9080532.274 15493369.03 6629887.55 10245866.78 4926780.787 21897246.15 7268263.941 10659410.11 4801655.633 102837.6495 143867.0943 94165.34209 128462.2873 106387.3232 38067975.73 46669558.21 63739500.78 29410385.13 46478235.47
Deanol 25921946.7 1698769.723 13864271.84 14630841.76 49578975 27435521.42 19021268.63 19389950.99 30504207 15300908.86 12077369.36 10677231.94 10884038.92 2605915.53 12772010.64 15965501.52 25717605.15 24363192.77 60791796.94 37539825.27 25384178.43 10581776.42 15419326.58 5369826.081 11632599.53 13933170.95 16861679.96 15827264.75 51809010.13 2856577.923 22955018.04 10830919.58 27361555.52 4138963.304 19585894.28 4992615.451 37393254.13 8253257.971 22998950.37 3142018.433 419059.5019 1366496.451 26343061.02 2397927.197 12408928.01 23757313.34 18691238.99 14108697.99 16357370.44 26886072.05
(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion 11864888.25 1047489.342 19286701.8 18359816.48 24791110.03 22751238.73 16414697.37 13921931.62 18406998.05 10128946.18 16678182.31 12516550.26 20103583.07 10770015.72 22216572.95 19253828.49 35412277.22 30653778.44 19409950.48 15211355.97 14022325.84 10519309.43 19088685.13 13147818.77 15875390.93 12857819.82 18968808.94 18444771.87 20908685.04 11684220.13 50751785.57 11414190.83 49667220.71 37044296.42 48006985.02 39840116.17 48239082.53 43685575.44 55539462.28 44627964.41 110983.4311 43872.39395 130008.8703 51276.90755 73572.8091 10033124.49 10112808.38 8675019.494 8733758.829 9041829.018
Dihydrothymine 3831379.575 130226.817 4119624.438 3217505.683 926559.0106 483530.8689 2329655.484 2250099.55 8898697.664 3337559.911 6696419.188 9135672.5 12342393.27 3653472.377 11914459.35 12425902.95 64226220.71 51585349.59 24687897.21 16756558.76 730258.6366 499126.98 578809.6591 266358.6017 762339.1994 828435.8745 4103264.136 2874126.29 924393.1364 318106.1548 8394363.79 470980.6849 984376.3955 1319874.108 3180166.874 2358857.785 3852581.824 1356621.528 1880622.056 1104342.512 94896.62183 70741.71763 141081.6647 51008.73122 38311.3011 11996483.61 12791605.04 7687235.958 5901628.393 10025328.24
5-Formyl-2-furoic acid 12345557.34 1985395.413 13090339.53 10359794.36 15686053.29 16436374.38 24390499.92 20033493.68 18075860.07 18414577.21 20974319.81 11619290.66 27500621.55 8742831.249 14997579.45 17240733.47 14280032.13 18206392.94 12916617.61 14413278.77 13864932.6 13347441.7 22606916.26 13868013.95 19739072.65 12673871.19 19091157.59 13573670.01 22402238.57 17469745.83 32949947.13 8279135.059 56055959.82 35727972.94 28359328.1 29194050.57 19896785.67 24563699.09 31605082.17 33963331.73 115245.9929 61618.90814 109301.0462 91086.79039 100157.5937 10428414.75 10335733.85 9763371.092 10292877.36 10016598.01
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 16187502.01 1981668.358 13560725.75 10815499.8 12654427.62 16888519.16 22532095.72 17969881.85 10938894.82 24789620.73 13904542.06 12129205.15 20916923.9 11241438.48 10075020.91 9323855.934 18586959.49 12254400.08 33759356.6 41830383.46 20177773.31 11907285.91 9068117.057 57232075.7 26040316.04 16157608.3 8696208.444 6216542.558 10213514.8 9933572.181 5970927.391 1591985.237 8362618.531 6098611.082 12730244.7 11018400.65 22183199.64 37972795.1 10001420.52 2757071.793 5276957.099 4637704.157 4614903.532 5091621.11 5143267.131 9627406.313 9644384.589 9387233.509 9248788.409 9371782.264
S-methyl D-thioglycerate 8487998.019 439531.2889 11879583.06 9105036.422 7703963.93 6493739.359 10685347.74 9425704.866 13262559.87 1683819.529 20938429.2 17818419.66 20403304.38 9437249.197 13369275.72 13288904.77 22523370.11 25003492.69 21714644.04 17604336.8 7834658.931 5258280.056 10477882.4 6905899.497 8883945.248 9057154.992 13768870.33 12733844.17 9317543.526 1398116.461 51238408.85 5677243.255 33878009.22 22655308.88 32687582.65 30324059.06 45551733.05 35124535.03 39473436.76 34148992.04 133916.8441 76178.91882 125683.8014 105248.352 94082.57277 7670312.364 6577026.404 6266783.038 6274787.419 8549716.631
5-(4-Hydroxyphenyl)pentanoic acid 22697105.84 4421249.59 23579163.34 22418859.33 28718522.19 25288788.04 27878269.81 24342777.01 32062557.56 24804951.04 20892136.2 23530267.54 26554039.6 13809408.89 16014239.02 7004007.671 32198729.74 26208149.74 33662869.03 25732942.69 11753579.43 20803931.49 55422601.29 47735611.05 22442144.83 21973636.46 15460500.56 17501892.99 17376914.32 7469840.47 47170124.99 5681843.509 49044489.04 28066116.28 56048768.53 48040637.03 27474617.69 24532782.69 47725236.43 32947023.53 10310638.74 11955052.98 7960726.063 10168036.69 9329374.839 17602109 16849776.49 13155031.79 17448780.58 14450442.82
butyl acrylate 12736339.78 1787691.726 13748004.59 15358428.56 22829474.09 15829055.73 26108565.6 23933321.87 19963148.77 16897526.91 15796053.03 13930948.73 18345960.06 9053007.657 24125294.11 19755809.84 35493848.54 21170705.17 26807859.04 16646369.28 16342168.94 9850480.028 16820475.18 9740245.592 16462970.37 12259814.72 18127887.71 12597640.05 20264105.53 16659269.34 36022095.25 15942867.34 42654547.24 19444677.88 54016381.64 28190303.94 58532124.98 33347277.66 39127487.8 41910322.51 9366294.422 4983721.068 11706129.3 8046716.708 7986616.098 8210901.54 7308945.741 11017551.05 10119771.12 12185000.64
Heliotrine 5447888.312 2965959.839 24728546.05 1084024.338 14334789.39 1648103.219 11960931.28 13723549.07 20899383.44 32252275.11 2833986.532 959456.5735 500688.6882 9471380.805 15464848.13 15478401.01 14176553.65 24496715.87 23535321.97 23634055.03 16276544.09 19779786.05 56550174.6 59477949.05 2793021.196 5394224.959 7894805.499 13190657.31 12780077.78 28575773.94 16711922.47 13083372.43 22820745.2 23957954.9 8884537.436 14583494.97 13165713.49 30026945.19 24561424.81 15042997.57 9875626.235 23254582.28 18721415.15 20883212.81 10195168.89 17132445.57 14736185.86 9862339.474 13485840.13 13569253.31
L-Pyroglutamic acid 3621977.813 202592.6287 7194173.531 4800480.232 5398192.744 3115197.423 4232026.352 3507238.02 3832452.475 262669.0089 6968834.193 6175029.859 9508438.434 2708443.626 6710962.242 4565960.812 5812383.47 5343651.769 4351584.75 3617278.471 3497452.695 3373775.49 6506777.571 3757110.527 3180103.486 2626433.926 3549432.14 3107838.093 2277769.273 2956956.46 53148382.77 2935394.478 30911032.71 13540003 24713040.25 18945130.7 17127359.58 14188529.09 25650312.82 19467541.64 70028.42395 56373.54684 72039.97628 88532.41237 64109.96568 3036226.301 3789568.647 2765477.161 1988385.093 1479171.883
NP-006656 12719991.97 2359811.659 13058653.07 16201408.12 20178461.97 29927960.74 17029404.96 17240731.03 29603993.61 38524394.78 16419014.96 16623716.01 13243927.09 8584193.861 24954659.17 16566495.38 19934542.19 18571654.36 21726712.67 21854886.8 18791695.84 20119851.6 45760498.64 46103794.55 19892372.88 18035590.71 21507058 14579559.9 17856398.04 10585747.76 49067849.07 11846649.65 39592016.23 19675186.88 43197169.85 51468246.3 40189971.94 53354117.75 59650469.57 47080335.41 7995642.913 5695783.111 5486281.308 5697992.583 6149787.305 12120527.76 11164282.84 10430364.14 11871832.33 12345042.77
Pogostone 12030420.77 1905473.135 17180422.95 13672673.93 20232810.8 16570029.74 19123065.51 13655130.14 27897978.16 31429008.49 18964120.42 17037652.7 17056266.89 12666759.09 20954577.86 16594268.01 22356208.01 18192794.51 23024518.7 17279150.47 20072001.23 19658108.07 29165151.09 43289473.14 21277648.23 13241173.65 21340701.58 11458876.25 13486099.38 19758790.87 39380915.87 10052636.18 28194463.33 22225020.89 42460364.28 31819887.69 56014491.13 34859357.48 38110547.11 18880014.2 4307672.26 4772873.586 4150935.241 4934997.591 4796197.113 8915861.23 10166089.02 12630497.62 10225111.72 10136764.23
L-γ-Glutamyl-L-proline 4790006.338 69128.19892 10430041 7874165.697 7909169.598 4494910.371 5425130.542 4738384.477 6753257.686 7455650.682 11082717.57 11154586.83 17080647.37 4549341.112 35795890.2 28543076.87 11722745.75 8545566.761 9488243.978 9594512.722 29604787.06 16974514.81 14642797.85 12985760.13 15211188.75 13658371.03 9747913.779 8064543.039 5448550.696 2661599.352 34741553.39 3778303.707 57026757.95 21857583.77 37428166.84 27949505.89 35426955.03 31319536.11 34083122.71 27518696.46 51071.72962 50373.66466 49157.42296 49180.15769 49391.38002 17078577.97 19878855.27 17951994.09 12113514.56 11759242.2
(1S,6R,11aR,13R,14aS)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one 9383087.908 1330347.765 14496550.58 11975302.88 15422868.41 15125189.95 14593182.61 11447150.97 19331256.27 17320088.51 13130019.78 12440696.57 14634010.95 5489620.808 16498921.28 11934822.86 18321448.42 14683222.22 19419409.96 15417634.96 14363241.88 7863010.908 19521577.26 18603733.85 18231764.47 10370596.08 14707514.61 13456367.92 14334860.89 9643912.79 17313984 7562356.466 17924712.23 22398392.06 37646483.97 22209378.17 57026192.84 40169064.84 34702655.55 28442651.48 3893825.134 3412306.116 3959147.695 3860303.747 1050835.519 9888725.417 9804484.514 9457458.096 10060255.69 9633392.917
(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate 4306976.126 183097.6551 3124188.003 3608476.935 8140293.858 8294708.46 3308070.777 3802922.862 6521576.043 4629780.062 5596169.741 2175576.829 7531155.184 2094319.717 2086111.452 1283750.989 9949993.571 8561796.804 5198713.364 3695794.879 5093959.504 4194248.16 4097895.888 3397412.039 6980480.182 5421085.287 2461275.879 1744415.848 4993351.696 3585140.067 1769832.256 501913.7522 1806064.962 373838.3925 7972516.107 5209229.7 2058636.629 1860439.837 58618944.57 44854786.95 77294.28563 57614.03046 79873.06394 68204.58861 61664.89474 2627530.74 2890491.03 2197093.411 1454630.134 1829509.944
4129939 8946602.808 1683539.084 21616658.52 25200905.5 412128.921 462268.2708 19752674.21 21604326.6 13237618.26 9852336.673 5928313.003 5884802.867 7835668.897 4435444.167 7360067.04 8519573.414 199718.7057 146972.6458 3566500.062 3267161.873 8735656.323 8409866.781 18502917.27 17338749.28 15078265.55 14254566.3 27405974.61 25261417.4 363037.4036 366509.0898 34997992.68 12123533.05 1357782.166 2413705.578 31305311.68 36201660.52 16081151.24 22584755.17 59998294.43 58481392.8 103239.9889 141705.8702 85485.6646 507818.8991 84444.52126 6738430.919 7349805.629 8747248.434 7533378.149 7353842.01
4-aminocatechol 8865158.328 439574.2796 13045808.03 12323024.98 10159345.64 9398139.977 12695047.86 13240305.8 16325575.51 19043854.57 13436117.46 9143927.259 15220594.39 4330713.116 14566218.21 10196648.92 11887799.55 8245582.79 11695524.53 10026871.06 16066325.03 10024847.82 14607817.4 11932396.89 16155294.99 11562737.9 10662627.03 8980477.129 15896485.15 8827095.838 51270231.23 11895989.94 41376558.36 26963100.14 46746059.07 41432638.31 28348444.61 33340915.57 34632552.52 22421280.85 157524.2531 711802.6843 145752.9174 118899.2532 108531.3944 11809071.36 13525956.54 12521036.8 9722631.604 9563557.266
4,4'-Thiobis(butan-2-one) 6137766.845 190122.4992 12324471.65 9931526.351 6618408.068 4961807.749 13899854.02 11441485.15 24914874.02 6041150.486 8859263.683 6181058.402 11143506.29 3319658.391 20295310.56 16117237.4 10155823.92 8889495.164 10668996.37 7015450.859 8164821.853 3674277.448 11320254.53 7041528.591 10853818.76 6198285.708 17413322.09 13768840.05 11721080.65 5750017.874 36409364.16 3405604.589 34130020.34 16102164.14 42444175.82 29551891.95 53582312.12 41473136.39 66675886.9 41679574.91 135216.3293 83538.24735 192875.0417 105221.072 137052.2506 7111320.418 6714279.135 5028169.19 4935479.409 6637086.292
MFCD01318772 3343029.47 682905.1221 10399208.77 9636776.808 7068267.446 6088907.567 5546122.02 5293488.714 8602290.447 6354883.089 4736801.127 4262979.893 8368273.592 3322776.366 8407226.29 9150971.022 9205813.909 6676496.27 5774738.359 5515792.365 5711936.883 3853969.881 8388524.5 5717343.061 8553110.794 4682925.45 15387117.85 12367820.34 8261759.565 5475037.593 19125621.07 5235864.984 54041471.18 36131924.25 26147228.54 18544258.46 40240030.06 32824628.66 29715791.75 24424551.26 67675.72718 55961.48346 81160.3871 109668.6278 73911.64151 5911223.845 6255606.314 6919375.804 6481370.554 6202733.971
Edoxudine 11572400.35 764045.925 18576377.97 15240097.57 17896962.19 12612165.47 20579247.69 17053593.32 24088878.99 9755767.717 15374968.63 13494439.96 15266205.94 6661204.634 20690725.92 15659910.25 9944844.891 8796383.055 11079167.17 8155613.115 15041829.87 8641475.675 19756732.84 12394651.81 23859060.21 16150415.98 25975627.34 20413324.27 21742140.66 13823002.86 29463562.28 6268354.801 29169613.3 21327447.58 28422032.31 21790772.65 56252029.61 42570305.6 45744073.01 31543160.48 52254.52785 37202.92959 54015.97972 40351.71887 43414.20074 19230326.25 16998474.69 14266071.13 15787424.33 19219235.87
Dehydronorketamine 786255.9849 167678.5753 660626.5722 2720868.346 448505.9857 1782889.641 452520.3877 500210.3765 2939209.542 2953438.515 3099592.82 3470153.433 682052.4389 235681.908 354031.4164 276204.7959 279211.4499 856374.7723 2702453.616 2489928.555 3306996.965 3214249.616 646755.821 585347.4085 6238724.279 4958301.736 9280054.117 7925403.726 1497339.671 1540961.759 22565746.69 4678104.656 21087355.79 16646012.87 1441082.375 1182444.145 45464502.71 34413148.07 4261026.007 3035047.268 181460.3094 598845.6337 148848.5246 872340.7844 173924.6553 2665648.56 3593926.319 4237835.283 4971896.284 4160893.892
Glucosamine 11120717.46 1361048.757 31477628.56 28565902.22 22600421.97 17109009.22 19955598 13140541.52 16202177.49 13788888.01 23719652.34 16896097.78 16608638.19 5312328.861 18875723.57 11004121.63 14709669.64 11779072.96 14426094.92 11865578.75 32834585.57 14764306.33 29822514.45 18644215.66 28287907.34 17355958.71 29375044.32 13684104.09 16607516.45 8995634.415 24215115.09 7199962.518 15709357.68 8731527.886 21411604.44 14190057.45 23896830.2 15164784.08 15580774.9 8742824.555 123434.6381 193555.7477 118644.2975 165834.9768 137730.2143 24339216.89 35065990.25 53300370.52 52267541.39 44613152.48
[(4R,6R)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol 3486094.601 281341.8637 5647312.965 3238126.437 6750623.7 4757969.686 3145856.749 2664236.063 4563739.563 702214.5282 5283995.368 3299194.131 7672267.12 1399992.601 3149447.394 2175812.299 23548389.62 7897916.036 8458005.098 7465869.14 7343665.783 5847862.384 7469622.481 4624346.368 4885758.878 2820477.457 2933109.627 2413783.089 4795035.498 7534580.71 47142865.89 8191435.415 52866082.19 32688313.3 10385221.25 8855980.799 6244758.157 8961834.453 10020570.44 9094249.008 201176.6807 297505.3484 48920.48382 151232.6407 59785.5164 3603646.814 3739510.908 2744397.321 2481412.552 2354440.723
gln-lys 28938185.22 759307.1097 17235181.67 18217526.14 27352778.26 19959930.57 31461650.77 26279782.5 31021413.83 18746611.57 20292774.65 19525713.39 35620223.51 13079660.55 3580426.528 3618116.816 47984700.29 39947189.98 27013556.97 21126128.3 10243009.88 7136242.305 33492241.91 23008281.36 47852447.5 34319328.81 7272257.098 6227840.028 22263066.09 13222682.06 22515327.44 2332680.346 16692894.9 12337651.7 38453299.26 31363547.8 13982487.26 12047675.13 40005183.02 31787627.64 196320.2884 95942.52575 447525.7552 142163.3143 95678.93955 11932208.44 12285388.83 6797445.771 6798450.088 9774277.094
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 21964473.35 2318612.781 11881886.68 9951330.653 34359798.18 30659516.25 46310848.13 40095323.4 24104457.13 9023899.204 11853877.1 11698292.39 29448024.06 17024152.75 6370531.455 5204323.436 38269506.9 33441935.77 53098616.15 49071226.12 12150738.64 9510887.093 13823014.43 13880007.12 45539785.55 20374569.6 6929175.012 5681490.839 10305091.53 7661414.692 13093888.01 2140097.515 2864737.662 4546950.992 23547007.08 22255181.96 48648757.55 41531034.42 11837535.63 8558614.328 3147540.904 2988686.881 2287706.426 3131705.377 3636910.529 10219848.15 9986953.06 9894459.081 11715851.98 10245812.93
4-Aminoimidazole 13929226.25 1108922.237 20894088.49 19908680.95 18060580.48 15722293.72 33451576.79 27562277.68 29862753.75 7226864.265 17928761.33 15738535.24 25593587.48 10577045.16 15663301.6 16137221.35 14697122.04 12901416.87 15277225.99 9813638.155 15074037.17 10755179.74 28518736.51 22547747.86 16017079.3 14672866.24 29667125.31 25141099.14 19858855.12 10649000.76 49533078.31 9759980.11 51677684.9 38842422.56 49279581.89 43049206.85 47249607.48 40241391.01 38386485.03 33458897.96 54422.04366 61253.31004 54122.93852 59988.23003 56019.17199 14977931.58 13949829.61 12273557.2 9650481.204 13484986.48
5-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-2-methylcyclohex-5-ene-1,2,4-triol 23498741.05 5325125.829 22757902.74 16647759.79 24800924.76 19270389.62 37357703.33 23242080.54 27092807.04 26471495.16 18657274.96 16863822 23158539.43 21663446.24 16713619.05 23595770.35 19861085.38 24564203.1 33312302.43 31589019.66 26078863.74 27448073.29 49271389.69 46047301.47 20171602.23 24486258.96 27932226.68 26535012.27 28842350.18 28760437.56 17932156.77 10267926.61 29964059.17 30503171.34 21765774.01 30248168.49 31997088.71 29511170.85 24049849.25 36920135.63 17646000.16 19939354.97 20982964.96 21085128.24 20332706.36 22816942.94 22922399.34 21457001.56 26854209.42 21094221.8
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid 15836097.17 2313896.128 9173426.724 8065036.35 43997083.27 38312540.18 27682245.39 21241213.77 16264992.2 15539249.19 9114329.349 7666804.404 25969993.6 13905226.39 7124875.638 5126259.073 28510799.12 30381791.45 52837599.39 51411760.01 7514281.345 7256720.426 24676512.79 18210390.14 28331084.8 12747653.77 7367238.748 6797094.306 12109610.28 8650394.296 6094489.829 1958428.61 6473017.667 5350932.177 22142170.09 12835384.95 17916727.38 18653197.25 15504205.29 5967689.218 3303587.709 2566203.232 3313036.062 3225895.861 3066601.984 9419950.538 8622279.583 7299385.959 7533363.394 9073988.79
3-Hydroxypyridine 9342130.671 570714.2159 17579040.57 16542033.05 26402106.48 20802045.31 13291731.06 13349372.1 14742108.42 6112881.263 10173117.64 13585400.41 17016393.6 4490779.362 20556686.2 16524062.65 29774937.01 26893864.17 12029213.35 9933354.744 12408103.77 10228858.33 21083543.16 14242984.64 18279155.92 14574700.91 17986608.46 12735709.06 19189553.89 331029.5156 47579392.07 12873029.21 49117193.62 31449372.12 7597047.153 42723825.71 42238587.2 37293487.81 22069012.12 23274912.32 164803.6046 180134.8387 153965.6355 454331.0479 434740.0776 11529020.6 12471978.01 11887796.79 9630908.496 10249981.7
Methyl bisnorbiotinyl ketone 11160426.47 685244.4577 14336264.89 12616829.92 15996446.99 12388119.95 19268202.17 17541961.42 20628535.11 7542794.024 17231438.02 16473134.61 18357347.02 7274036.485 16356625.75 14093751.86 14760125.97 5612720.481 15162183.33 12651891.02 13637938.07 10325974.27 17534203.01 12888533.49 15433070.57 11966828.36 17065327.64 14170739.27 19900066.31 14830467.9 42475247.5 6280528.784 41448852.29 27485401.16 49491600.16 44933742.41 47578894.18 37833569.03 51978074.3 38659837.19 76144.53803 58788.96405 66747.88156 69026.88891 61279.00727 13044655.05 12550862.56 10187115.65 11090918.59 11950468.91
Anthranilic acid 12227131.22 265516.0926 13075519.7 13064516.15 3708199.694 4368350.586 10515442.29 10636382.42 11156090.55 5951488.661 11420183.45 10148896.75 11125193.81 4472902.152 6172674.657 9446259.042 13845466.02 13602138.62 11473824.84 10961351.71 11286603.72 4934850.133 16444759.19 4889149.635 2271609.617 7615044.165 10846034.98 10503789.94 11915527.03 5243455.281 41465319.4 5134785.437 30771371.35 14516584.03 17034407.75 9330840.663 32991228.58 16175237.88 22855467.37 23514602.76 160497.0689 88426.71767 83719.10588 128238.6766 59383.40864 30508876.93 28794774.66 27972336.06 21600790.74 33066569.17
Desthiobiotin 13538629.4 1330534.217 14734572.04 11930607.3 22477395.07 15051072.98 14210893.38 13467911.48 17778045.88 11895258.82 24457795.08 17321290.74 27480235.02 11365454.36 11100714.73 6795574.269 45028266.11 27180394.78 14286100.16 13130487.61 16782039.49 8774841.539 21137515.69 14635152.45 26443500.26 16963945.96 7255831.334 6127831.688 8571570.403 6547112.549 16098605.82 1757637.882 23157352.17 15601560.96 19742033 16023668.96 17586979.87 13120535.68 17193299.68 14869207.54 1148029.339 1426909.001 1129766.342 1208021.075 528535.8621 3980628.766 4458075.685 5070601.185 2582974.527 3755857.465
N-Undecanoylglycine 5081482.377 230281.7538 24068383.13 34878292.75 9690915.01 5970203.898 1797600.141 1484781.146 2111480.169 1251934.982 5328177.344 4968486.08 6644399.472 2160472.772 7479814.779 4496444.54 7058402.07 3831859.578 888428.1661 813423.5011 50855997.94 5950316.055 8744215.889 5387808.212 8520356.498 5289614.22 5739443.212 4747975.153 1766112.033 2949743.617 2095289.455 2491194.209 2663341.926 746218.6729 1888714.529 1559803.251 9147648.556 8008950.649 1232691.107 956407.1829 6130601.927 11162474.25 10334723.81 9534823.054 7415020.543 7041923.433 7693286.753 7358986.103 7614441.003 6018945.277
3-Acetyl-6-hydroxy-4a,5-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone 16675034.63 2887401.848 16425250.86 14128684.59 18420126.03 16148902.36 17829765.24 12257375.02 22692605.91 36222886.23 18905582.21 13138414.5 14545094.17 6609523.678 17438791.83 14726213.78 20383882.74 15736122.78 21683967.87 18020531.15 18897604.19 15168008.67 35432954.71 29950980.25 19161934.81 24354519.54 18713342.42 15159451.84 20006586.57 14246404.29 23555968.11 8664235.936 17509245.33 18292838.9 48453993.28 13767488.04 23441712.5 20190186.59 20611353.95 14203498.13 13241942.09 10536318.41 12356163.45 11744379.78 13891331.86 15941180.26 16049396.4 15508355.49 21319124.91 14970474.78
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âaâ°.0â´,âa]hexadec-10-ene-5-carboxylic acid 5078602.662 169209.4164 3318391.982 2716705.11 34407442.45 23609965.9 10085312.77 8987463.849 5991866.089 5389519.255 3387175.765 2906244.41 13193436.52 6056408.198 2732407.431 1185414.499 12788471.17 15342698.95 52073684.99 35814873.89 2886608.373 601725.9085 3847575.027 1966645.311 8056673.404 5858279.513 780381.7964 676724.1671 7139741.056 7494280.279 1157905.412 296988.5544 985085.8619 1015144.418 4330528.72 4761700.077 5804083.771 4641243.793 3609869.309 3247766.165 401123.7794 327433.3237 439898.984 328293.9316 309790.9947 3790322.423 1956261.878 3216490.188 4511384.567 6276618.05
(-)-3-dehydroshikimic acid 2091874.879 41733.41478 2053269.57 2595754.569 1582925.732 2754963.552 1706909.954 2394219.564 3423256.663 3309749.971 6703131.853 5281700.688 5303152.264 4660115.318 3952195.274 6213012.827 6218817.597 5410252.984 6967049.762 7345169.127 3359808.841 2506950.491 1493608.662 1818563.559 786156.6024 2595975.328 1363294.631 2243117.854 2256580.231 300470.1364 18340035.54 951677.8516 41228358.78 13186022.2 11646751.46 6440473.068 16960139.24 9009149.442 16102852.89 10216821.32 52946.33475 27226.04757 69348.77113 34835.55144 39346.63946 1988240.827 2288237.171 1867065.962 692860.46 1967921.322
Ormetoprim 5607795.426 308563.1273 7027778.992 6881320.47 12101607.8 6011110.226 10046485.09 14757978.76 20653858.68 6022326.416 9273605.087 7833341.636 7334688.344 4683095.416 11903002.17 8647630.434 11115679.59 9854892.473 16375648.39 10305742.71 9307179.539 4505898.652 42306859.51 34304054.47 12683171.8 7880484.036 10000762.34 7013874.522 10426414.78 11487248.45 15794367.99 3061026.497 15895057.37 9269183.695 22044095.01 15792503.34 25497168.74 28255005.31 18590714.64 15974973.3 1023226.209 709830.2826 988110.3968 914794.4977 672152.5357 3163811.369 2816883.725 3948037.941 4371797.627 4050496.861
12,13-Epoxytrichothec-9-ene-4,7-diol 10538797.62 1731185.501 12093360.32 9319072.751 11813290.45 13192052.38 13365825.74 10516404.49 17388046.14 19230913.57 11685746.31 8310425.192 9475686.906 6575594.589 8963184.821 14044781.94 19119459.95 17133772.8 14961151.23 13978335.7 14307795 13302560.81 45529593.7 32861769.84 11782712.95 7723828.52 12130186.43 12388379.31 11627661.42 12390930.92 23150823.27 7990653.014 27391912.56 17657925.04 15669170.88 16506806.1 35893769.16 24193679.1 19624144.55 12287415.76 6080457.164 5776123.394 5282389.987 5599204.292 5832796.965 8848013.907 9415814.458 9184544.595 7111145.756 8076398.21
(E)-4-Oxo-2-hexenal 19774119.23 3704354.378 23271212.16 22937290.45 30205072.3 23318607.16 14271815.7 12233864.19 17492342.74 19642363.07 24396779.5 22792145.29 20414678.21 12855078.97 29641312.35 21710346.96 24806438.27 25178019.47 14736976.38 18755643.71 32633171 20926705.88 45846213.99 40311941.8 26456326.72 20852493.65 31861332.13 17170827.79 12965174.56 11524400.4 22554972.29 5810846.232 20224099.45 26538074.49 19406930.71 19597420.61 24696947.55 21481754.8 10352778.83 24486618.33 20360240.75 17915906.12 20007861.32 21101175.3 20325284.53 20607867.13 22823408.59 26034780.04 21218219.46 21620822.29
ala-ile 30199590.21 2441902.266 15683962.57 17186289.67 39750184.37 32318370.87 26079324.01 25504607.22 21045271.25 21705407.87 17823171.09 18454810.63 31705747.37 12789221.43 9835158.522 6581892.113 47106482.12 40236236.3 34007378.69 27982278.39 9861302.933 6724113.8 34739921.22 28696869.17 39274974.63 26244656.82 5371998.374 4370488.273 11960740.66 8318970.128 30591114.11 9005602.579 3470402.524 2046216.922 42235322.6 33932641.11 4229462.473 3509737.503 23408223.82 22517726.1 135183.9705 60773.71383 114186.5496 108055.9389 101607.8229 20484416.92 22150876.55 18253725.9 14593423.06 16208535.36
4-Vinylcatechol 6867433.786 676434.6343 10123897.95 9034337.191 10416024.39 5799231.528 18124535.8 22343968.22 31024421.78 14513547.13 9984663.511 8585500.377 23386158.88 5230691.988 14332478.62 7553244.183 13170274.44 9337172.676 30017424.23 11903257.11 9669564.968 5944063.071 34420839.85 6041172.854 19395547.47 13623377.96 22295365.09 9234223.822 8846354.457 11735117.34 23395079.33 6095316.682 31325595.6 16853192.99 44437699.21 18962556.9 45859988.71 25296036.84 68842364 41156908.39 1507225.457 1145935.832 7036203.686 1710100.26 1929202.813 7183448.764 7069703.684 4952962.461 5231822.302 6861526.005
1-Hexadecanoylpyrrolidine 428051.9791 110846.0862 2576107.949 2294166.168 6156555.574 4970633.794 760380.6074 717481.1748 9319195.462 7605149.955 16560200.63 12692147.5 3040132.646 1251976.643 45308394.14 33547112.24 4481884.594 3495825.999 12853353.86 9106056.291 7610200.748 5199921.196 2320808.17 1595745.517 1156652.1 709864.3444 682691.45 520969.8304 443272.6296 316529.3808 4223305.584 922841.6495 18170887.65 11543809.88 13581661.32 10524258.24 4410825.391 4189988.736 4039034.098 3264933.827 299385.5468 286894.3768 307853.4446 272835.1364 275993.6013 3931309.86 3831739.161 3794921.705 3792969.447 3998626.989
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 20172374.13 2988485.851 16398836.61 13663785.61 41224496.68 27694322.6 24785142.65 21082281.7 22127347.67 17469206.23 17428851.8 14046595.51 24841486.34 13262228.26 19794077.46 13597456.57 40566662.87 38093847.42 26394505.29 19546868.17 19367761.3 14453094.07 21176611.55 21874744.12 33842419.99 20926570.46 17656227.53 11075958.31 15783527.49 12210928.56 34508824.24 5876308.081 15193988.7 9939059.798 44902947.2 35790326.9 17073329.7 14420666.31 17278135.15 14552640.52 15108219.82 13142610.9 12126205.15 13368605.94 15372413.42 16760119.27 16613934.31 16970033.71 18368041.71 17217516.9
2-Oxo-5-pentyltetrahydro-3-furancarboxylic acid 12820970.05 1156228.456 18514793.81 19088198 28390385.69 27791496.09 11600345.35 11738992.15 8317900.068 5567925.517 13208786.54 11555310.39 14577795.03 11161078.06 14052169.29 15830784.08 8253620.426 25361659.76 8013245.168 7454818.098 12250875.43 12558195.17 25650661.17 24431267.07 5446946.644 11097803.28 12129780.45 12288120.95 14091162.08 10977770.55 14948221.94 8644273.197 47368905.98 37965443.63 18675683.85 21418729.89 23299343.1 24703247.25 23092988.81 20691163.42 960527.8414 1105898.216 1025836.813 1252311.32 463740.7206 8160230.253 6079249.436 5966478.607 6040862.094 10094950.38
Tetramethylurea 10984704.34 2025478.721 13223702.26 13505068.97 4843171.017 4582502.622 7169155.445 6963847.246 14026908.44 10959287.9 5291169.213 5395601.624 6517943.395 2520036.572 6995678.115 6826187.248 3985994.951 3930230.439 4318523.364 3220989.353 5437121.646 5097348.072 13458736.25 11808700.43 20565426.58 16187881.74 33036632.79 30320919.81 6840549.282 6158510.564 30386194.78 11612904.45 10044766.69 7979347.181 45377649.41 35708598.54 26784292.52 21265455.6 33374879.76 27903021.51 287046.8012 189727.9285 272864.1028 295717.1926 152452.5072 3744867.617 3851952.843 3277613.094 3421051.941 3148969.099
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 14318128.62 1399947.54 7442907.479 6156259.682 21814978.2 21260024.99 41520153.89 35414013.64 19451572.85 3853657.467 6579552.107 5525830.665 23241731.51 13135831.21 2164455.305 1893029.401 25781245.02 22087921.59 48025423.2 46024140.74 6459674.824 5203617.546 8416519.794 7979434.32 33468660.16 13687213.37 3590383.651 2884182.006 5923253.876 3924843.336 873433.2625 386893.3769 1399304.951 903357.4808 6217209.642 4803350.754 46718114.46 39503865.92 5524402.183 2492775.679 401429.8057 276329.3081 357781.468 274828.0054 277053.9536 6577993.44 6678002.673 6356261.438 4953485.611 6449990.313
(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid 7732223.657 288687.8085 5060959.23 3391855.947 5706083.749 1826785.071 9423560.286 8471019.974 13033302.11 3723849.884 5755479.806 2094944.652 10948317.73 3855725.445 1834900.358 4593153.618 16116052.19 13820954.43 20982222.7 20645476.29 9092343.276 6326024.295 6915187.076 4635425.62 4193651.678 3667578.539 5123236.106 5033546.252 9278677.222 6425217.273 39158553.7 8287515.132 27861458.26 20603682.91 9155080.644 9123527.567 14645634.65 12120696.91 15111635.57 12233665.28 137762.6421 92858.76993 150377.0304 104956.8844 137533.2265 4231074.797 4057779.281 3452028.535 3536868.557 3964603.328
Trolox 5573172.46 2021403.828 12622438.02 9435402.418 15247166.23 14123605.1 8945636.491 8750501.088 20821676.75 14520617.9 10902455.31 14556765.61 9744331.871 6202318.356 12188201.39 9524656.651 10911110.42 10422610.33 8920687.099 8156771.979 10997430.66 11713329.01 13261568.44 16954935.97 13819118.82 12620973.07 8591122.227 16209755.99 9893935.642 10253553.79 44506108.43 7416215.777 39812089.04 28008709.81 28908854.94 34197233.72 41619418.3 21774067.96 25606493.74 21253926.46 2013974.351 3584959.602 1561438.507 3304506.025 1911859.626 7838736.184 8243835.112 6411435.33 11109270.35 5756540.83
Senkyunolide A 16119178.64 2514504.61 16184932.66 15117896.93 42130904.59 18434855.79 31867075.72 25790640.34 23376553.39 17935158.46 16396668.11 14348053.04 36671412.66 11268076.31 21714964.53 29533970.9 26371451.91 22195269.13 20014664.33 16590382.35 17957161.19 17684595.97 36162182.13 33283071.12 21773010.54 22390774.36 16903563.76 19518875.46 12135923.2 17633311.91 20373392.49 11714640.21 18893450.52 16423667.79 32123033.65 33353458.23 27944744.49 21126861.8 37750944.34 24188515.51 10086241.76 8971594.927 9889755.464 10374739.89 10529258.2 15635942.66 16076194.67 15710411.53 16046550.26 14855697.84
Histamine 5296425.883 191099.9488 18121675.9 16975986.85 9570218.731 5195662.725 13570914.22 11839931.46 2873973.794 599287.4853 2194969.097 2517877.326 14115119.96 2864158.436 11513223.09 7008358.602 6445882.711 4887008.697 6126335.405 3864598.903 4068037.138 1796977.202 13013703.81 8025729.858 1998401.85 1421167.961 11174331.32 10468005.57 12903974.41 10103524.12 2590289.316 349901.4519 8199167.665 3810028.781 1241305.431 912236.0858 14858566.04 9279358.719 9577104.733 6668240.388 55801.06241 57638.90516 54758.15649 57300.3269 54840.34727 36381363.03 42047631.35 31605466.08 25290674.42 19577836.48
2,4-Nonadienal 11793234.48 696356.5446 10450603.64 10133864.12 22402429.69 20241159.87 36235100.34 25303652.7 28222938.52 19176596.32 12311506.11 13287874.03 13271967.71 13080939.56 10118329.82 14572479.61 27834779.95 20705541.78 38949479.54 41619353.48 11696657.04 13662912.75 14453472.51 9827020.209 22007975.27 24865635.78 28432828.97 19468511.92 21212312.07 13338274.63 21375357.22 7020564.816 24365291.59 12758135.77 39184072.77 24596634.38 48257501.97 22458133.02 40964458.07 33945905.49 2325545.967 403371.9573 5043197.896 680331.2669 2278267.775 4876589.351 5019213.797 3833798.069 1632123.773 4944446.132
NP-012017 13590713.54 1835338.46 17546999.69 15570162.84 23626398.98 16460772.79 18150988.33 16446615.31 26748533.15 20227094.27 17538321.09 15622923.17 18991051.2 9001817.905 20293582.04 14981174.57 21801478.64 18423032.56 22831283.07 19178650.84 19413585.07 13053933.05 41082228.97 31188742.97 22562534.51 15074454.73 21227725.82 15525926.08 18284039.48 14792240.45 27450959.43 6882795.929 25736202.78 26654052.27 29377858.17 31851907.92 40224917.34 35072498.89 37123723.01 30833514.11 7721155.288 6792075.946 7747843.269 7780181.037 7781327.384 13174887.7 13179671.69 11936248.79 10931637.96 12266009.81
3-Tropanol 15346108.3 4192995.953 19787473.28 17577277.71 9860334.399 10998768.28 10898703.21 11466954.09 13220309.91 12489005.93 9891453.906 7949013.135 11436973.01 4548214.965 13721984.14 10152011.24 6431969.228 5981170.451 8380581.048 6091959.897 11078176.64 7491518.874 15743333.35 13482138.78 26080890.97 16383039.14 42450390.89 28204489.38 14347345.15 16469982.27 19189168.29 4984791.998 23621511.1 17620054.55 28287472.52 18867793.81 17337894.27 14755161.96 22712396.41 20640780.2 2607820.22 2541462.586 2379580.861 2156014.806 1927144.305 4332194.395 4205421.95 3586820.303 4030926.602 3833557.647
SULBACTAM PIVOXIL 2824555.528 299684.6296 9857169.77 8958310.332 3824159.899 3052353.37 7818337.982 6893512.811 7559282.656 3930201.856 5327835.08 4395666.493 10937358.49 4079517.847 6015614.475 7105880.368 2465003.799 3101821.312 4159112.382 2665144.174 4229204.544 2581377.162 11389614.08 8032880.229 9666614.369 6749678.487 13619205.91 8810168.637 3692144.525 3112792.548 19767983.01 3994946.504 30406678.01 19776066.42 25747147.84 20405572.96 32110361.19 32281124.15 45994937.12 44207092.37 71989.27286 42676.2729 74877.17427 57286.90911 70593.24144 4395811.153 4299423.143 4200403.366 5946832.086 4225491.376
2-Isobutyl-4,6-dimethyl-1,3,5-dithiazinane 9956814.113 645682.6528 9588961.562 8052880.488 13045176.38 7659084.354 8236907.385 7427447.422 12470502.24 7996474.972 11685419.77 9631438.869 9955724.135 4962480.988 8543291.395 7272143.912 3956068.159 3454058.785 5412768.418 4701997.587 12370210.32 9181134.012 10314495.82 7956234.237 11823839.79 8635607.279 9391213.106 7858019.491 19420729.95 14767075.4 23505383.28 4535278.498 42683669.65 39967402.66 14860872.5 13899860.23 20939083.88 18424213.79 22133792.68 18174606.3 147201.9505 174564.7065 138698.268 167473.8666 135771.328 2159402.663 2390861.515 2646998.264 2879277.877 2216123.993
Gabapentin 12706396.04 2131056.099 15018526.79 12600282.69 21721670.23 14030563.45 25460807.38 20734958.05 30562123.68 18552127.74 12508357.23 10508679.3 27567773.89 5649141.103 4997657.762 2435668.209 39181057.96 29173628.63 20209602 17523242.58 12359489.31 8509699.434 24787617.94 16164217.58 38651822.52 22826759.33 6542826.29 5790865.614 23627541.33 9025599.303 15527353.11 822288.8667 10557586.51 8454890.507 35934527.83 27270008.63 7563237.371 7277074.826 37835125.13 31279684.7 1974570.148 579471.095 4551677.13 998805.2048 1348733.965 7452847.91 8430120.768 5454212.386 6251997.296 5726812.689
2,4-Diaminotoluene 19599010.9 1699761.467 5957763.689 5607733.462 12884704.5 10683570.61 20236275.46 19884529.02 37255076.2 32404628.4 36086154.31 30867988.2 26729722.76 10574215.3 12682058.15 10879775.47 5667871.308 5909075.68 16642138.85 13352921.3 38713317.56 19395870.93 16345979.87 17827354.4 27721947.27 18498492.59 7002984.509 5134517.952 12780134.19 11568209.15 20065969.64 5037869.678 21170626.37 13559288.97 41950261.33 32038525.9 5659124.242 3556769.705 33779521.12 28045358.85 305597.951 52230.95598 314142.1378 309589.1045 268616.1666 9585328.694 10197285.72 10459693.3 8876034.903 9247395.171
EPINEPHRINE 4-SULFATE 10341131.38 797041.8075 15980941.79 13017291.61 7407197.105 5371554.407 6746244.488 6491267.949 30943248.77 13123611.49 42076784.95 39353191.04 9062461.304 3721836.918 3338456.667 2342118.788 5248655.05 5318897.8 16337227.37 12738099.49 12517343.76 7889786.516 7030092.952 4608109.666 6620447.725 4267513.14 18577831.62 12922207.66 8144176.065 5355494.299 6407377.73 940287.9246 11889347.07 8553480.212 10081225.62 9934640.072 17557347.35 17244131.44 20622605.38 20005687.71 82302.11158 100288.7126 73512.11734 73146.36856 63696.18233 2973773.897 3350763.087 2879704.26 2258796.527 2106566.842
6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol 10213090.11 379370.0856 23664933 19022451.05 29847604.45 18705922.02 21186772.82 18368957.62 23411758.67 11254828.89 12597056.87 10652325.03 17640423.78 4528069.825 10848983.45 8767163.221 15069128.2 10451414.64 9154448.088 5940004.167 15573472.81 10132800.98 29128840.03 18603346.22 12018364.98 11148355.22 19703298.76 16172072.28 24731180.53 13171118.31 36737129.29 4174227.025 38903382.67 22333024.92 22705651.34 17969887.77 35701272.4 27666878.83 41552309.36 35693583.65 51559.27232 32925.4297 56989.56907 37198.28923 53793.82047 12232430.8 12801676.84 8890624.84 9636555 8890765.601
Nicotinic acid 10958275 565037.684 8028466.988 8302027.464 12657930.56 7822787.307 11372612.5 10725253.41 18400836.55 4153975.072 16923648.28 9456898.36 8456099.439 6592663.76 10154161.83 12059287.36 13711510.89 9992323.486 12148166.81 10052013.21 10120822.42 5666964.28 13805009.2 13146575.97 12742211.06 16489903.33 9320962.874 7563443.712 14125706.33 1798335.096 14356419.18 1424656.06 16442748.07 5543307.747 42974072.61 38095700.42 22223459.82 21018273.59 22196389.99 13407265.65 103709.0579 22677.95064 95845.44893 86739.17648 74320.34698 7763595.193 6625426.061 4238947.561 3691504.678 7544022.774
(2S)-2-Amino-8-hydroxyoctanoic acid 11733965.51 392811.491 12243250.35 12650935.74 14314068.6 11227345.21 7185886.876 15159656.33 1452984.494 1729519.798 12015261.33 8696783.922 12579861.06 4136083.763 11210732.28 8631111.612 8644788.619 10463853.08 10033746.37 8145815.039 18556848.12 12680500.73 15476542.56 11777839.91 12395560.22 7284422.51 40272822.7 23006101.56 3922730.787 3213077.316 19771448.67 1498006.717 18743706.96 13346929.5 5249437.255 4022006.121 12014676.89 18320969 7303901.76 3622285.422 11477373.79 14863909.39 8917801.522 12553183.76 7958400.403 15747551.18 17302012.28 14080472.77 12632838.62 9916059.948
2-Isobutyl-3-methylpyrazine 12018032.38 982254.2346 8708793.137 7263410.528 17343849.12 11798964 13479358.44 11646132.43 22178805.24 18927364.06 20471872.04 23653903.58 18487276.73 4618835.812 13072077.46 9478815.455 5868670.597 4874797.251 7813976.279 5888174.47 19831582.35 12620654.72 16276722.58 11120191.94 18671232.8 10101986.88 8003553.923 6894813.592 13118307.36 12282553.06 30013202.83 4885459.956 33805871.02 23479863.11 32003639.21 26347526.58 10076973.53 8897515.985 35891889.87 25685352.68 51781.33414 60841.68997 49673.11998 62967.76947 68915.63271 8105164.928 9118543.211 8345966.411 7705678.444 5847546.157
DIACETIN MONOPROPANOATE 1427689.703 91395.8239 513592.4147 423198.7937 4195181.802 2753582.13 873930.1714 1088657.339 1707501.605 1731494.597 715669.0659 719941.9345 973627.5643 343470.3149 819833.7123 499816.3931 3186741.753 2473883.75 3904022.292 3668950.354 3199414.598 2419005.673 2530623.128 1252765.1 1016503.827 681910.5511 797024.8581 438202.7287 14887757.61 3893863.214 23758591.87 2668714.163 37737254.86 24590815.96 3606379.093 3362154.329 5356039.04 4098186.211 7110398.944 3206471.218 112742.3274 58293.43285 181471.2608 75831.57199 108637.0137 1308157.55 1348586.967 1102545.265 949488.5543 1172518.032
L-gamma-Glutamyl-L-leucine 4697903.782 70943.27315 6431977.042 6833028.054 5070899.5 2434195.048 5479212.282 4153566.698 7070458.359 3146921.215 11510426.12 8063768.095 27978634.82 6942820.005 5378181.894 5683972.109 12003113.89 9415157.149 12400898.68 11908656.53 7148241.766 3227429.32 14026239.24 7443581.01 6440264.717 5242813.961 7008786.911 6264786.111 8794628.174 944989.2796 16873687.96 3933985.265 23289766.04 8757296.412 14402326.6 10049221.19 49039592.08 32500026.16 58659524.53 42479179.99 55814.3055 23720.09291 83401.54018 31421.29955 40296.22756 7581561.255 8988687.076 6623917.009 6127132.613 6295970.948
1-octadecanoyl-2-(7Z,10Z,13Z,16Z)-docosatetraenoyl-sn-glycero-3-phosphoethanolamine 695020.3627 196654.0738 981755.7635 824677.557 649924.8108 447867.1307 1070519.138 657621.8211 996253.7881 883872.5275 906705.8733 905004.4605 863853.6084 316951.0988 805727.1025 591394.6489 1443387.555 837152.7741 621979.3856 390822.1349 1053127.23 503657.1707 983161.5195 613759.6554 847450.6202 530490.5397 894204.494 694485.446 356195.9861 298397.3336 2095691.401 505764.7561 1273790.893 869022.6368 2625613.153 1327203.68 1897056.081 1677591.582 1424109.805 1155350.174 209627.2141 373440.5678 167643.7394 233726.5608 178334.1481 31350002.22 32787325.55 32687826.99 36457478.35 30800114.35
NP-018817 2564578.599 580467.9194 4441806.113 3876792.095 8990234.375 5893287.266 6221913.823 7241267.375 8742025.629 2205236.006 5430414.012 4689681.327 5587124.771 2994617.747 5985331.106 5800970.34 7316883.958 6809201.9 6315251.807 2839381.982 5160008.361 2846027.761 30130908.9 24488920.09 8568060.051 5833337.72 9563861.63 7080542.233 7985171.876 8115493.497 13973960.65 4909977.307 31237710.94 17180560.44 42448985.57 20502385.29 24615578.07 20387765.07 20873991.53 37163149.79 1052922.556 128803.3257 1174829.599 570795.792 200899.1271 2496891.876 1844740.199 4680930.671 5949386.528 4475492.071
1640340 3547697.466 155087.4347 6255569.106 6208592.731 8979916.735 5613204.959 6157704.723 8152021.393 11479288.54 7039947.797 6561637.579 4712121.74 7290397.987 3067994.581 7903581.638 5348566.769 8795840.778 7436700.619 7291606.444 4774325.78 8542802.455 4661171.965 9489721.485 5818580.579 11637681.41 7754932.307 6779409.67 5600026.358 6285771.068 5327205.347 20958069.33 4453682.186 39635554.29 28355910.5 19639196.68 16502945.01 25492302.57 20745095.04 29762998.18 25196657.88 123075.6892 103007.3888 115579.18 345074.1511 440781.0638 3782451.446 4957662.154 5412262.209 1862646.552 3216357.828
3-[2-(Dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-6-ol 5198269.746 977810.7311 11410928.32 9069042.967 14714991.44 9220869.678 11577308.91 7294358.464 12827851.6 20832597.54 8059418.145 9116958.91 10930269.85 7547407.529 13812920.74 8288753.114 15620035.43 12978233.52 8394120.029 4677200.568 11316428.22 6773329.316 14285776.76 5219043.369 14074260.95 10298315.41 14563286.32 10431307.44 13643236.65 11111848.5 36058035.47 12310345.4 18834522.27 15755456.99 30338025.42 20347871.71 25136491.55 24015646.69 32555972.71 30889356.19 1587105.745 1607228.457 1866993.253 1635124.838 1240644.258 5304486.542 5553624.344 4768195.532 5355067.16 4417538.01
Nitrosoguvacoline 324617.4875 54912.66517 7115255.48 6224945.871 299409.5026 424571.5424 2302447.482 2990592.092 522619.9216 409560.9118 14466741.82 12819668.1 14057403.4 4171979.856 17659079.52 16049970.51 21768990.49 18398993.34 1926577.835 991655.3337 530553.3666 501842.0242 1179881.586 871459.0101 6042567.365 3728504.608 4583887.624 4489821.485 152414.3265 305040.0903 6800060.951 1059716.341 11067740.32 6223271.721 41049147.55 25566282.03 23929331.27 16578976.82 11217117.29 11834882.78 48022.33345 36256.06246 52038.00011 40408.91528 48558.78338 9872810.983 9662972.022 8307849.583 8813831.341 8956801.223
N-Propionylmethionine 7037507.502 117325.3187 17545402.29 14250679.05 16860774.68 10929066.06 14802907.75 13729237.87 15145489.04 8490669.769 10365261.73 9517876.757 14773187.7 6211543.421 17694006.29 13197459.52 8378625.14 7112496.127 8337656.74 6529631.975 10421152.74 7602210.637 13485971.5 10084398.77 14118513.78 7566141.658 16336844.1 10925105.61 17638232.53 13319094.09 26920204.42 4943118.466 32033180.86 25627950.25 27223487.9 19131225.6 29075078.29 23173107.6 45139187.54 37717565.33 108872.697 102269.2615 107320.271 79943.62707 76947.58385 2872664.181 3215282.904 2251646.371 1954751.096 1907777.717
phe-lys 6129327.089 176950.4113 2631108.565 1972480.763 9894126.282 6128740.273 7756082.006 8244655.733 14331934.04 3416068.432 25810870.75 32278733.99 16508952.85 5928189.149 9410148.209 6264386.21 8147000.033 6299536.65 13680101.56 8120241.395 9293364.518 4628499.9 6794511.275 4650246.74 11303895.97 7807383.648 3802726.527 3210559.454 11871116 7790751.68 13066031.57 1629814.319 24434141.66 18318814.46 13609257.88 10896739.55 7894677.824 6972322.815 17176718.01 13262581.02 121534.2448 23600.95791 48056.63299 91493.50059 32400.12892 4907961.871 4327366.25 4905316.625 4282278.835 5919101.692
4-Allyl-2-methoxy-1,3-benzenediol 6618111.094 716950.1342 7397971.532 8675495.711 12222194.31 8508718.354 21463877.3 13935200.58 35466914.29 25223401.68 9730672.038 8175349.458 11185371.3 5193820.604 13299779.58 15227681.51 11209014.92 10865938.49 18632205.09 17461911.52 11391512.43 7007148.585 34074105.84 4893359.454 16286394.36 12191538.33 19289907.12 10302488.61 15789253.65 19789571.33 27424086.34 3867296.716 20421418.22 21557964.12 31658403.37 21667317.85 38041861.36 30374054.51 56691039.17 43005408.68 556486.4169 153906.6665 842495.2235 480190.8019 326984.1402 3224235.115 2675217.911 3258969.832 4454805.048 3376707.801
metharbital 3351950.719 728328.9848 5990744.386 6432913.545 2620922.955 2789588.377 7544892.974 6083809.869 7063955.053 5626869.238 3660064.129 2784764.411 5177233.765 2529819.483 5576038.192 4723174.34 3364661.492 2569215.431 6128462.336 5731059.87 5438320.035 4320623.461 6478622.586 4695502.837 5032972.65 4132771.299 8670866.459 8102151.691 3132112.715 3050201.174 35298624.28 8595771.657 21061807.85 14763506.42 24520545.35 16355100.69 28249883.25 22166645.22 33687503.18 32231509.85 107622.7533 73250.20594 115697.7656 81214.31419 102580.5568 4930452.41 4655803.163 4414375.547 5503941.319 4868728.266
Putrescine 6881817.103 2371280.717 17725280.79 20354580.3 10257413.39 5982320.233 7929370.887 6476952.141 9353886.979 3256161.386 13166348.21 8380609.044 4889383.104 1281401.22 6010884.275 6203662.763 10003059.15 6183480.345 5055542.667 3362704.351 11078498.17 4006248.002 7272712.251 3568337.889 4445621.737 3655300.882 8807222.809 6401878.257 9456621.067 2626244.669 11289194.27 216293.9046 6737679.907 5163463.069 8127146.784 7217131.776 38631086.29 11667783.37 15850330.35 8619851.384 5515504.373 51915.54492 94389.8849 52862.69027 49758.04785 29161013.55 32081465.42 21992336.98 13863610.97 14099363.31
4-[(2-Isopropyl-5-methylcyclohexyl)oxy]-4-oxobutanoic acid 10002225.92 689178.9647 6700604.909 10240683.33 12693492.23 12808804.03 7815490.467 6942766.289 12175527.29 4438688.992 9085628.212 9415059.643 13749162.77 2314945.527 14185703.33 6080189.579 16043992.08 8184441.207 7532215.05 7046864.56 21315479.39 11023411.34 23567383.44 17961257.15 16256397.04 10925537 17738450.02 11119791.76 7649718.265 3421228.51 16622763.31 4763493.059 23223066.15 16858303.57 32537520.61 15103638.66 39994516.85 23685823.61 28242050.73 22658249.11 1051070.867 8001013.537 541755.965 428319.9385 1232647.401 10788812.59 10709580.45 11027594.33 5811321.359 11391576.74
Acamprosate 7039027.996 162209.218 10272155.93 7937202.788 8242034.976 5104537.949 6803353.872 5567108.715 8602831.139 2314893.922 10183492.87 13335087.65 5462643.719 1961998.079 4940450.037 4236452.266 7519292.637 5709579.647 11233105.81 7199365.715 6264061.569 3435621.27 6464250.04 3564360.804 5988083.647 4551145.781 5809126.978 5074924.635 11903834.6 3527052.109 37712500.87 4008368.575 36477481.53 16415411.81 16780858.31 9274218.358 25958673.61 16197078.31 21570576.08 18234771.71 53926.70866 44398.14827 53271.55148 47654.80744 47768.08331 28592960.85 31789166.06 26925834.61 14712095.82 21447993.89
Homo-L-arginine 439400.7088 69614.98841 710134.7014 415781.0145 3091399.721 1507287.851 10823394.43 9450372.209 10804011.67 882416.3194 702394.7367 493008.1005 8332849.324 2855771.322 12012107.42 5821719.425 8241627.082 6956644.259 8323527.702 6622491.209 7153959.18 3825093.883 10195402.81 3420810.133 10211794.86 5890968.425 13526052.04 10725962.53 7666864.459 4883800.271 3767530.822 3612353.776 27506124.07 21566170.44 23740831.65 29412712.28 23125384.67 20518763.43 39853532.99 31237863.56 66075.69506 53444.7158 74982.2907 57973.12937 60589.66231 480050.4916 7642977.964 7565845.571 9725161.606 9198820.503
Thymol 8534868.841 888210.7419 10149734.91 8203642.352 20164573.86 9412338.459 17125603.57 13745576.81 26118223.23 17127936.99 12197946.91 10452791.02 12844953.7 5439377.344 18626409.9 12088315.07 15763357.64 13870615.11 24669798.74 8880724.983 11482159.95 9952676.058 13020740.97 14329081.08 18782437.01 13392402.57 17143372.68 10480027.83 15533311.27 17313235.47 22936059.45 10888701.02 33401079.52 20363023.76 40254528.84 23477836.15 40936444.01 38969892.96 41062149.48 25049213.4 1817986.949 504970.707 1091705.26 908424.5996 1189666.329 3738746.64 2634038.571 3212055.17 5577333.964 4645171.864
Levetiracetam 8340741.774 749586.1018 13479351.58 10630646.11 5822795.171 3162085.224 10682504.06 10433422.73 13457774.13 8175160.218 10094488.62 9388972.09 10040255.16 4481843.663 15850385.28 9560019.439 5078252.042 2730083.316 13774662.89 10125257.37 11515910.78 7798645.231 12838599.32 9072912.13 11358677.86 9669792.166 17725476.02 8032199.113 3943147.027 3215420.333 37759193.24 6534675.992 13719542.92 6495762.134 32169335.06 22120980.92 25335142.59 23485777.15 24334400.93 27228720.54 65285.61357 137302.3937 64332.77867 112986.0099 50409.45994 4622938.561 4188797.475 3914498.802 3034535.82 4788909.859
Irgafos 168 28663984.25 2606870.193 19221438.99 14871644.36 15005402.05 12707552.4 19618557.04 16846337.38 7014832.993 9918264.205 14686971.09 11238302.08 38238742.67 15456838.27 10586729.76 11198179.73 14580117.73 11594314.75 14519736.87 9946109.881 13129339.4 8724377.842 16023320.75 9038049.172 13553731.85 7492490.348 19138663.85 11343801.25 12896304.69 13349586.17 13314011.7 3573751.373 12441184.52 7622519.362 8274695.934 6116480.502 10327140.64 8935743.509 16222926.3 11223166.81 7383022.478 7237806.887 6321511.692 6614501.355 8008539.166 18902501.11 19132559.07 20548064.33 14235541.74 19788390.1
PEG n12 7340719.213 225577.5015 8038635.532 7024971.548 6200595.079 4171383.478 6359931.715 5893070.098 7080809.766 3631598.505 8302719.379 7919176.288 8027249.401 1457152.467 7748591.621 4501847.341 4553782.814 2971016.134 4561307.672 3342594.882 8642719.025 5221146.447 9578745.816 5088039.18 8937119.12 5772237.468 12081348.48 8420637.364 3764588.293 2030580.022 30074080.82 3268620.491 19547753.52 11115475.39 27658079.92 18587645.46 38336447.43 23594869.81 32477598.41 25936898.14 1517928.53 1698532.971 1691759.991 1635744.666 144366.1544 6599517.959 6973196.767 5646066.46 3681319.391 5349480.766
5-Methylcytidine 11589623.2 406000.1541 12132489.78 17164405.25 388029.0086 302500.4591 10774454.81 8920810.652 7614202.006 2618540.879 8310357.999 5614840.633 5796701.229 2186333.897 10101987.69 13655568.04 22576307.8 18513832.58 16938571.61 12613493.96 7430257.856 5716103.566 9775222.812 6506691.012 9334784.588 10324966.23 12317130.9 8376036.555 7725703.788 3973159.745 16793801.11 1056387.905 6719590.565 3320597.349 14831467.69 11306086.4 14639072.2 13205156.96 25782285.54 18741571.35 70809.36271 60690.80534 66447.74694 56147.91338 56706.76599 33752423.36 34986870.32 22955889.75 22122146.61 22717876.81
NP-002322 12805125.32 2081180.031 10714215.18 7760426.515 36918818.47 27993892.56 22513028.11 18944619.21 15320381.62 11990042.81 10279542.78 7977795.886 18507062.64 8906380.61 10908816.05 8425432.319 26840188.94 20443597 26140351.37 19512931.75 12360532.93 8187421.456 24256007.45 18061123.63 21476008.08 12733813.76 9023819.78 7620049.136 13878694.4 10982640.96 18023632.84 4212467.513 7247044.104 5284186.741 33172158.49 25231079.79 14932817.92 10241093.68 17600685.08 12978104.8 6539638.625 6387930.247 6311261.107 6681965.777 6647360.177 9727211.825 10430309.76 9983914.931 10304168.51 8574934.958
Anhalamine 4951309.937 2339684.819 7924947.809 3881911.145 5121038.352 3474110.881 3744335.738 3368944.501 7215348.5 5746124.459 5153982.918 4854591.747 2596242.204 1561683.212 7446667.68 7371149.065 2013847.228 1821408.114 5591050.603 3399065.218 7435845.612 5310179.032 2343195.049 1768783.918 7057155.648 5886837.37 3196968.849 2916631.32 2133948.177 1859912.139 5599749.886 2595647.06 12602067.4 6973374.827 36752773.46 30123343.8 18554824.33 16185852.49 17522011.34 18941703.07 460401.3854 449184.2178 596840.0581 834953.2385 105986.6835 3951059.785 3784401.639 3435584.028 3636813.571 3765642.039
NP-005397 8082336.668 1653198.272 7122843.321 5306967.103 11280060.91 8503895.532 11635849.65 9217222.936 15233107.18 16327035.85 8659937.339 8130476.689 7165709.306 5363633.262 8308080.094 11279714.61 12576264.33 13050005.35 18290683.57 14847633.68 6691437.723 10151387.71 36278754.08 20704386.22 9879856.543 7373992.933 8163557.996 9574356.527 8922401.396 11483159.37 5376836.351 4693839.954 7502508.69 4089383.497 9222146.243 14174683.65 10411417.39 10462057.11 6762351.969 8135226.318 6542523.63 5175292.386 5303263.216 5190426.592 5365746.176 7117991.47 6974722.624 6361393.578 6916826.673 6669674.452
PHENYLBUTYRIC ACID 2845447.663 6709700.925 6652229.409 5946662.208 6132776.876 7165178.577 9413934.857 6582590.248 9744148.076 7588915.891 8594964.312 9122700.071 8894398.743 5618241.977 10266758.79 3858840.89 5231839.934 5010009.049 9262900.807 2671931.144 9432245.815 2086625.703 7622849.552 4635051.432 7499886.625 4961710.966 5147107.96 5211935.18 8716415.035 3247965 20245378.5 7079493.687 26505319.31 26711790.14 29179348.86 20900177.24 19059644.48 25179725.58 16317070.15 17317156.11 2599522.464 6203843.9 2024226.463 4462154.557 3593959.814 1333121.503 2087061.707 1035653.802 1298880.776 3523536.793
(2E,4Z)-N-Isobutyl-2,4-octadecadienamide 1290894.925 95598.87349 6245191.504 4873280.165 10864641 7742298.53 1319175.727 1284884.246 9576534.722 7237769.662 18235680.69 14058310.91 6291081.927 2050359.327 36302976.83 29542234.6 7762386.294 5583030.853 15939379.6 8427386.143 13405075.48 7756417.18 4081295.579 2753295.224 1963736.455 1158699.729 871758.3502 765752.0056 907883.7329 609773.5208 7768521.03 898033.7518 22534229.54 14725016.85 33290926.18 22786574.02 7631930.949 6425525.789 5544465.002 4113166.588 493786.6419 410811.796 457774.2951 335592.8062 430285.7292 3372647.644 3451697.766 3205414.901 3306199.247 3039540.014
L-Methionine sulfoxide 3046110.715 251127.5035 6334230.999 5317663.786 1901771.837 1812884.38 1913427.447 2014864.974 2151354.31 1611376.562 6055061.705 5510835.935 4811871.421 1046020.335 2890993.249 2126056.754 4797311.968 4144534.351 2590213.574 1920571.971 2397261.104 1345348.336 2242065.643 987164.7411 660858.7001 611097.3229 2047699.211 1382763.6 2838486.383 2328180.719 27021669.47 1832549.637 10935813.04 6426021.991 8468704.467 6582548.133 17393899.55 10836555.58 14268738.7 9896840.229 293594.389 68082.28474 449059.4298 147175.1414 80654.16037 30312364.81 35280901.62 31917129.52 18409831.95 25180369.02
Ferulic acid 7795444.242 318851.2139 7488099.414 6726017.914 10352357.09 9656875.446 18416192.13 16429862.03 15446449.58 9932574.516 9804616.896 10019750.88 11139438.52 4571011.333 12611091.12 9496968.047 11319507.2 9877571.479 10963380.91 12049888.08 9740135.703 7431278.404 10344461.6 8186924.542 10252640.54 6738692.578 9344099.763 7241506.898 15562547.5 10669048.25 29121285.49 5431264.621 19043070.12 16133905.04 30029887 28949668.65 24128637.24 14940360.96 27850301.26 21129306.78 148713.8448 183444.5655 193578.2153 171828.356 91823.79964 2559080.446 2323913.732 2181920.292 1982425.244 2776653.699
NI3400000 9513851.244 1674935.492 15345772.72 14782970.43 8674489.981 8816132.41 16468229.67 15109228.64 14692819.91 8533024.757 15184147.98 14162246.88 16524199.37 8790007.641 14513207.23 13762802.36 8076923.547 9869356.686 12592978.86 11797545.7 12707199.09 8461687.251 10435350.76 9058529.673 11730392.02 9594126.463 14322913.22 14232497.02 13150602.89 10082338.89 31712301.4 8725963.436 29551407.83 27883707.5 21886890.04 16985458.54 26498030.58 23327209.71 27424614.94 35228700.61 91795.50147 253105.3739 108130.4275 310360.0829 69623.05186 6350554.094 360727.3619 8315297.745 11111964.27 5402214.609
N-(3,4-Dihydroxyphenyl)glutamine 14268564.27 1574790.6 19563891.8 18913257.86 31587489.42 15285187.85 13837142.8 8828107.687 10979136.62 21247794.17 14214000.58 16598318.41 12119845.2 1925492.775 13037196.45 7171433.924 13208475.7 13871905.46 18435113.07 15938957.35 17322831.11 13355987.83 15436357.85 12062423.47 15292103.46 10242067.33 12032749.45 6945681.913 34380942.05 18595173.07 14429682.16 3228656.497 25125349.52 29662644.32 6513213.941 4100859.203 14044769.42 5812803.543 6117666.953 4914212.941 36757.83701 32668.86165 38325.07303 33186.48768 34354.3526 25569686.09 34980557.88 34478646.51 11107025.07 16319786.19
Strigolactone ABC-rings 5346987.047 352385.2432 7960998.541 7318758.159 10728176.3 10899981.39 10139842.4 7727551.567 11618004.92 7424005.802 9818759.971 7317165.01 7652588.713 3485261.762 12620543.35 7231097.81 12556667.35 10500520.91 9819035.088 7167161.677 13477869.65 4079846.121 33766023.41 23359076.41 10374676.95 13978202.36 10264857.84 6790051.501 11153197.08 5824517.203 27564177.8 8918047.893 18737643.76 11625094.75 22505600.2 24595375.15 29954069.32 24763819.37 23097564.01 20331367.75 1029590.733 2680354.315 989026.5025 3549297.667 2822626.735 3989976.737 4325172.688 3555325.033 4212505.323 2961334.731
MFCD00130070 3165230.752 212638.9712 10229316.92 8904402.718 10074595.72 7290557.278 955245.5463 815804.1404 829797.463 363670.8506 1151037.785 989049.4597 752205.1434 814613.6985 1321417.101 801407.6536 857946.8533 683254.4095 414328.5018 349682.3249 5577720.752 3590660.651 13129936.86 8919549.703 18682326.66 11701730.36 5060738.757 3641550.007 5855074.78 3485555 2011539.481 558174.0412 1801452.015 1345914.721 1269681.453 1300169.643 1182458.284 1421413.994 1294808.208 1464233.504 47031.46584 96611.10654 41670.9975 68386.87174 152877.1952 21013982.1 23864977.5 24625483 22761954.28 18694531.64
orciprenaline 10831405.86 746671.1432 7149264.769 8901236.271 8348416.655 7337653.614 10488274.79 8397677.557 20049995.01 11415272.23 12629658 10456253.56 9352341.824 6335199.885 8911620.965 10609751.76 8804225.283 7705747.293 8922026.454 5871686.973 10507360.25 7132594.532 8432846.914 5736438.816 13857305.78 10874615.65 12077721.86 11812319.47 11496889.34 7468385.806 21897734.12 7186825.128 24323210.7 20247587.89 35289356.29 30614124.61 25301214.09 22557768.75 31503185.2 22104511.6 3702426.132 780391.7349 3381215.278 2718210.043 2994658.273 9558319.445 8074052.021 6013195.072 7162563.176 9390325.864
NP-007138 10674971.96 1355127.195 7322359.962 6396119.657 31670758.34 22800160.83 18042274.81 15708817.86 11063913.71 9242770.794 8927460.882 8685107.703 21542777.94 8794982.921 5868972.548 4417486.784 29108478.4 24261985.02 31566470.88 32341019.25 8398873.178 4909761.288 23948043.02 15172464.45 18196212.03 14616306.66 7735248.268 5723813.951 9061115.026 7739587.67 5274527.631 2519859.433 12809759.52 4194603.743 7576091.771 6095496.809 30979592.69 18543573.03 13548902.96 10121515.16 1556936.256 1510830.432 1351751.179 1566377.908 1630895.087 7183804.644 6486219.626 5855589.92 6638327.239 7216174.604
Methyl 5-(hydroxymethyl)-3-pyrrolidinecarboxylate 5033910.152 54881.65071 4899386.656 3673032.663 3195907.47 3325034.78 551614.8293 356537.5834 1430700.677 2203475.833 4841876.512 1270117.405 626739.0558 138243.5687 2340474.634 3817325.035 5553931.926 5041007.253 20005661.69 19328836.03 6957709.562 2576856.592 860997.5795 645047.0189 329070.0413 912736.8209 3611843.346 5197078.964 9618821.406 3131431.942 28266839.72 3874487.435 12466131.6 6127755.283 2302085.217 1659409.007 15977829.36 14250125.19 5530791.667 3394130.375 52435.18354 134186.9204 76039.31988 257027.8263 342569.1827 15239493.78 10595520.26 20394577.88 6640916.465 21161272.3
Ethinylestradiol 8000265.491 941390.3651 10966993.81 10092707.16 15519399.45 11833789.03 17048425.01 11584999.49 18307400.65 11737904.02 9467352.547 8891454.381 15617627.19 4835987.297 10984268.69 9463540.766 17549048.3 15264476.09 24427453.58 18071510.23 10024607.36 5221451.861 22335687.84 15265078.87 16136618.92 10961916.89 10799897.27 9035753.845 9607993.277 7649631.355 22242402.7 3080881.66 19616207.38 12472287.2 27700520.31 20866760.75 34817942.89 24379813.2 26275162.4 19346697.04 2060390.242 1886768.563 2267855.876 223465.4549 850884.4262 5775200.785 7052864.28 8839259.016 6968100.134 6133386.534
Cyanohydroxy butene 6355793.418 210048.6092 7929872.88 6646418.302 419547.2103 160637.281 4041463.747 5221968.216 6783843.674 2287471.678 6385957.049 3792329.113 7726756.973 2929387.304 4580295.874 5991386.662 998930.4285 334472.2948 6468062.087 5130765.229 6849777.307 4684743.292 8983631.451 5367168.986 4496049.459 3890194.749 6260857.671 4870497.817 745208.3469 293660.4151 35058092.72 8415225.157 463844.645 1147138.281 20668055.2 20913982.34 10788839.58 15600461.98 15961543.87 29172870.15 79850.73402 83880.32998 36496.91253 108370.1161 100837.1705 9471285.683 8409314.826 3581900.191 5255701.341 3811216.642
Zalcitabine 5501477.571 276364.3036 11502329.12 10657745.33 12199872 7110538.901 6574186.849 5124088.597 10791296.55 4805095.558 9231513.78 7803202.084 8367282.838 2287215.929 11197021.77 8656530.811 9531567.853 7570446.551 8718025.948 6129936.067 7920717.152 4560599.6 10296788.57 5291536.222 9381142.802 7037874.058 11903951.96 11167469.58 9173519.298 4969042.285 28968943.64 3963978.221 32891012.97 21084617.48 19310855.39 14698881.55 27419850.67 24372813.96 22660824.93 16527805.9 65723.35797 60134.82963 57682.20439 51840.68528 42029.40234 8410945.554 9049737.62 7822961.463 7558024.573 6702275.133
N-Acetyl-S-2-hydroxyethyl-L-cysteine 1230839.232 286455.3617 827344.3175 878972.4838 871442.8614 760616.2112 1666321.938 1350643.208 1607613.54 700410.3592 5038364.009 3273571.134 8051159.208 3771622.178 4708743.139 3676347.243 10744686.83 9435605.167 13562120.82 10675309.77 1427535.476 1363037.225 1030723.868 872360.2354 1112104.676 958086.4727 1122604.357 631781.9947 1527791.258 600286.599 26624992.11 4440677.084 17180471.89 6053168.106 11934887.58 10911307.95 15694452.35 9978424.103 17296366.55 12884546.81 47819.86882 27320.54414 57915.18415 32053.98674 36692.73937 2820422.954 2891463.777 3694590.873 2512619.052 3427070.512
N-Acetyl-L-leucine 3273229.819 7503424.505 1159181.04 6508267.317 17888553.22 10771741.42 5177379.205 410821.2168 12913790.32 1341428.879 1357147.187 7636881.586 3113600.209 5608863.479 12689936.14 3647123.869 3309666.385 819807.1953 10394282.7 5675327.708 24486880.35 10566179.01 10721512.26 1218734.49 1591188.765 11704344 11261766.87 4078519.733 5148695.156 6642484.808 18570624.54 30925854.09 7330409.054 3937875.897 29270342.97 19912823.56 1348357.964 3417393.602 18271492.32 11807493.71 1193491.78 392145.9156 867866.9491 2499506.708 1499385.873 1773051.301 574592.6701 7299417.186 8583695.934 7553607.528
Isoamylamine 4490491.555 68119.4413 3384136.971 3090803.102 1551554.438 1346477.779 7021672.521 9741880.669 13667395.75 8675920.726 7078444.871 8918750.246 4051248.846 3441734.333 1182479.922 2799191.669 1570480.921 1727956.033 10571824.73 8169867.446 4373630.471 3538069.825 9759612.258 6358361.471 5762664.524 5383648.421 3773733.843 2941210.049 5139025.175 1502291.88 18454032.73 3091437.1 4963094.959 2962489.191 24959712.25 22598018.36 22626784.55 16304360.3 43539183.22 43086836.82 256261.6933 566478.1126 595441.4679 474305.2558 259611.6803 5206731.321 5367597.043 3507487.018 2600477.419 4619034.969
L-Prolinamide 5959171.553 73447.14046 17867130.3 12205570.34 7493450.894 6208813.297 6718063.221 6619905.841 10188023.43 1387208.168 11979271 10780669.91 11018175.62 3119439.568 8264934.737 6138826.789 9035657.637 4482179.176 5810071.177 5508499.888 8319452.837 7046550.416 11434612.8 7699296.822 7886776.279 4837809.476 9451594.509 6395494.373 8061227.092 5692501.449 21544205.86 1672569.22 22788428.81 9240323.192 8423650.853 7650198.858 21772189.52 19001435.39 40699916.4 25771398.91 1052048.577 50026.7644 96499.31869 59638.78176 66324.4731 18642026.83 22205551.73 18797633.02 10344841.2 15426148.11
N-acetyl-LL-2,6-diaminopimelic acid 1699829.347 76179.38411 1616585.304 757636.9485 661794.8705 960589.3102 2069739.403 1490729.504 2358320.89 977723.3617 4777005.558 4167753.482 4045378.025 2240043.676 3744575.102 5778356.878 11087832.8 10591939.33 14717515.96 9249049.794 1792694.191 1326929.492 1222368.334 899439.5776 740902.8862 1208857.965 1818479.952 1257202.643 2267976.691 619722.9042 25915215.91 2461388.754 20259129.14 13022122.4 10785408.87 12495903.88 18637124.34 11298286.22 21469559.72 10650872.18 39121.30755 21533.29952 50881.67486 25841.63779 30843.45608 4924129.508 5265297.696 3663598.637 2229830.644 4487186.251
Anisole 14698120.69 2697798.532 16909580.04 14575689.72 14716434.52 12581553.81 12814097.62 10903747.93 15247038.83 13738554.24 12148175.54 10950907.79 12426201.51 7267445.228 14348130.62 11525862.53 14253079.46 11038424.94 11829431.56 10114746.86 15470071.43 10635649.58 30515788.59 32528595.7 14978121.52 12152105.11 26816976.48 18201582.3 13436714.46 9424429.825 18753633.89 3525575.091 19078465.18 13052560.36 23746079.03 15324889.99 17756489.22 13513048.97 15599347.99 16327177.63 8711195.606 7554578.396 8884172.247 8894652.763 9028690.179 9794555.583 9974093.22 9305352.442 10235378.55 8955392.934
L-Isoleucine 4501179.231 813660.6589 4408379.246 3119991.775 11481309.54 7107974.297 4721078.923 3559474.066 8824165.195 4326610.707 5812057.969 4906158.719 5763317.177 1213210.968 4141912.53 3290559.559 17667021.86 14195627.19 6672847.574 6384958.743 6707742.55 4534749.074 5087369.48 2414052.948 9128844.17 3868616.309 4772571.965 3463899.003 5690777.721 4295709.644 28657490.94 3572721.253 13995249.5 10731026.52 21284950.38 18283406.5 9838516.302 6486815.494 14658529.25 7737429.383 657192.7813 35705.67294 744840.2822 472435.2738 513448.0676 2445374.149 2534694.392 2065349.713 1963480.072 2073841.8
moroxydine 10219960.54 88512.81188 5331747.44 5751127.15 21228552.91 21029950.15 18151908.69 14539324.58 21258399.12 2554472.47 11912538.26 11013866.03 17658247.67 8704305.139 3933980.789 3386333.109 35001105.57 30389417.71 19796823.21 16131863.54 8807400.368 5739260.745 10721550.33 6913190.933 12841375.73 13962717.65 9794198.67 9301300.974 11312354.11 319867.4507 6378193.111 803116.1094 5760029.439 4629639.64 5740089.105 5075697.508 5415783.533 5289547.059 17558860.98 14276229.35 201172.2322 31287.14097 62270.57301 123973.3718 42940.04818 7100831.044 6919561.028 5316766.103 4734499.77 6683254.673
(2Z,5E)-6-Hydroxy-4-oxo-2,5-hexadienoic acid 1615427.53 46630.8569 1527541.926 2147641.227 1639949.685 2707581.235 1306754.538 1713000.37 2729984.68 2616224.001 5865204.808 4788662.736 7733941.319 4659218.82 3241406.519 4502335.511 5251654.548 4540226.557 4493893.626 5417721.188 2706915.575 2344546.788 1763979.548 1675671.779 464607.1377 1975150.757 1174108.021 1942820.461 1415342.436 281669.122 14911462.87 760720.6991 29666895.29 13675281.05 7804424.567 4540674.037 9685893.987 6712780.449 10297464.74 6513972.133 52910.43088 30835.40541 63899.96341 38172.98619 41494.08275 1510213.858 1349749.448 1017782.401 646116.8838 1616064.152
4,8-Quinolinediol 1101475.142 42667.70807 2012312.043 1310775.196 4683256.461 3232754.106 6934447.693 6175258.422 6272944.531 1418474.951 3199710.192 3035202.325 14593048.31 4475452.709 4024229.038 2829464.137 13006735.28 10053989.15 3347407.244 1584328.413 1575170.921 644951.6438 10194382.43 4709569.884 4395803.977 2881160.376 11644771.63 6621700.492 12056451.68 2605174.615 26602411.15 3377814.753 13012133.07 8685500.488 4427823.319 3522864.196 11933178.95 9069254.657 20796954.46 18605239.06 83649.67024 28988.33771 74848.08742 34770.02323 38930.14247 5145479.494 2571796.952 4477642.673 5363655.035 8405548.458
(6S)-2,6-Anhydro-6-[(1S)-2-isopropyl-5-methylcyclohexyl]-L-gulonic acid 8490429.1 630273.4606 8694619.61 7900351.7 14904303.7 5130237.069 11120812.69 7665595.85 23401027.11 6535828.525 15349820.33 17262696.04 10299715.85 828057.262 12468606.35 7801907.971 12526694.61 6463658.058 7461309.004 4959892.38 14539700.88 2738909.615 14723011.94 846598.9813 9306894.887 3753671.092 1339645.887 5439537.575 6310187.336 5373343.139 9822714.137 2680615.416 25571714.39 9572166.713 16284739.11 11184358.86 29235791.52 15327452.69 19046515.18 17515422.61 9196330.828 13601251.98 7225275.266 255310.6862 809137.6269 3915415.291 4877057.485 5980384.04 3334856.525 3894457.75
1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylic acid 9140011.691 1069787.841 5534945.509 5689740.125 19982490.66 19300701.79 16519246.2 13856351.49 12867578.83 8696655.874 7535194.867 7226923.118 17171638.04 7332882.079 5882298.258 5044893.186 16872565.6 15553560.96 18446921.78 23301772.29 8907690.233 4994876.41 31544470.46 20566242.24 19061794.25 12508194.03 7253717.178 4339655.805 7985758.425 6143022.173 6832435.459 1438043.934 8723000.104 4659582.217 10178218.04 8040240.599 22333440.9 21296532.64 10490127.24 7305840.802 1360552.82 1537715.313 1417991.249 1454823.319 1324417.893 6137396.422 7356036.107 8079871.114 7456872.117 5609869.412
Glycylprolylhydroxyproline 2068678.734 75982.70922 1571721.365 1468664.629 2808287.714 2933965.804 3215597.006 2926102.001 4659696.648 1865825.614 5819238.884 5356663.212 9007565.704 2949988.877 2398086.854 3182996.616 6499670.767 6493069.394 5147376.317 4243805.877 2772032.074 1306093.52 2636241.751 2019863.232 3977232.758 2937672.026 1812389.134 1779252.945 4663115.242 246590.6969 20779410.26 224450.3528 30726066.55 18138884.39 18356161.91 13080030.21 13006767.57 11419851.69 21819348.16 10011114.92 54579.02705 40040.36188 59166.09665 45441.08882 46478.41303 3291990.862 2928292.65 2390000.317 2090583.637 3295312.935
Iridomyrmecin 9025620.706 737255.1732 10890537.42 11412844.46 18971268.85 11560407.5 12141355.71 11036990.64 16295288.26 11083430.63 13511005.16 15231589.76 10333137.94 5493690.615 14862190.77 11617676.41 16205252.84 16272657.12 10649059.62 6058297.989 11533257.98 10131328.84 9287812.581 10795023.76 25015621.09 11416754.75 18358528.7 13445819.2 12947229.91 10883183.56 18664513.07 10637413.56 31394665.22 18787361.97 20891057.39 23335486.54 21179140.65 16735381.35 27587392 19672499.33 817737.4241 501444.3072 1812094.928 594561.9579 1229872.108 5523544.96 869775.1389 2873592.509 5131762.94 4785350.057
11343172 6696332.025 1178580.605 12584991.43 13881488.29 12586729.63 10639262.66 11174482.61 10412219.9 21886867.82 21585593.79 15821649.54 11712405.11 8107073.563 7373555.298 13043088.27 7435488.336 9514088.823 8505924.179 11317790 6332754.265 26909404.76 21985850.78 7910099.933 5293507.569 10242115.47 7333329.042 10691619.42 10018111.76 10120646.94 10285952.42 20403194.58 6076854.731 20945486.42 14059687.95 29646855.73 13338461.53 30787180.88 25024315.32 34403171.16 26301650.87 3397760.092 618585.5235 3433916.902 1132625.667 3942116.379 5895850.597 5544632.544 7069877.89 5303187.331 7619584.332
Orcinol 8442581.421 1482967.664 8018824.414 9781662.428 9802645.177 9636991.522 7986867.802 6407251.496 9413983.955 7609297.281 10327255.6 7359756.369 9418183.184 5062099.818 9684439.699 7951640.957 10745336.31 9653702.589 9522488.309 7292803.462 10468431.86 8608107.203 30864593.81 22350790.11 12017594.54 7762386.956 12584449.89 8305954.731 6913487.743 5071512.63 12970709.21 2211512.991 9552122.047 8043307.167 18035568.23 10721613.49 18574444.94 13100540.86 11272302.52 8873228.054 7750919.413 7588472.904 7621145.379 8200318.104 7766001.283 8681737.12 9066442.004 8741119.292 9597020.794 7963497.758
Arbusculin A 8412273.171 1343351.963 8224342.77 7339390.748 9346534.597 8106846.258 8626832.59 7960564.686 13190454.56 11020287.31 9345353.093 7456518.128 7655429.247 4154361.452 8307548.191 9289340.033 11852544.01 9078476.614 12149211.38 11246383.55 9603269.943 8864670.19 26506202.06 21097606.83 11240483.39 6770448.633 10765122.92 8202180.288 8272759.886 5924116.89 12369864.09 4996089.711 14166061.46 15157044.5 9677462.417 11099104.22 18811397 19237721.06 32215313.24 17348985.31 4722554.865 4933788.747 4688684.517 5174170.18 5734133.559 8761277.778 8622961.917 8328031.635 8866258.012 8607069.444
Tetranor-PGDM 3802278.885 385224.8523 6529678.689 5229646.825 9479730.683 4768933.964 6375725.093 6077190.839 10531038.82 5595355.683 5700429.925 4779493.504 5985645.42 2699115.342 8976063.984 6699836.84 9309377.486 7721047.177 9888137.434 5908500.665 5107533.796 3713003.75 6846123.844 5426035.669 6196275.89 6307599.493 8844015.299 5919424.734 7038656.992 6043990.957 15630665.56 4390252.051 17060756.08 14076193.82 18981643.82 12465051.63 32571159.02 24859418.36 19762834.52 16972856.12 681255.7484 271007.3553 607688.4438 766583.5173 254828.0021 2873183.267 2983431.977 2755065.061 3745109.798 2446731.781
Prolinamide 6801455.52 169007.7318 10033372.9 8859835.837 10755019.86 7697765.006 11318878.78 9117634.878 12080862.97 3085626.826 9463251.495 8565915.344 9010694.214 2756606.58 8314104.007 7894004.637 11318688.35 7241336.704 12342597.02 9744626.546 9666387.167 3667814.528 8828512.316 4369024.069 8823589.327 7386061.009 13043540.87 9888950.136 23901371.49 10744847.7 22423374.87 1563255.428 27178178.08 16655915.63 15684556.83 12952099.52 32267587.32 21148271.11 34677095.64 23477289.15 57029.04059 27709.20831 76838.6621 33922.75823 41217.52865 14799466.25 13138045.89 12288278.52 11780836.12 16461949.37
4-Hydroxy-6-methyl-2-pyrone 6087400.467 830628.6196 13037760.98 11502557.78 8022061.881 5939551.064 12466975.54 11000229.64 9738478.529 6538565.982 11595298.23 10287610.32 15186433.05 6134737.007 11376573.6 8098527.237 4849231.603 4177888.576 6071446.066 4479397.47 8216502.669 5585878.898 11450882.53 8296070.597 9450606.323 5860190.565 12105269.6 10416908.48 6412105.1 5278189.451 21909828.02 4091537.2 28182314.03 19837766.44 25818826.09 21332440.81 24279084.87 19692033.67 31224126.33 25661897.79 579121.3738 665399.5266 848221.2204 863484.8198 837901.5564 6142966.496 6304032.385 6207798.242 5805390.82 5904213.922
LU3453000 5463175.04 160272.6779 6013887.093 6913603.945 2753960.369 2297128.063 3963143.526 2501542.793 5028749.105 1819354.473 6432249.261 4648562.957 2256826.835 585558.3287 1251802.672 1915431.942 2308349.035 1949543.417 1337569.95 993801.4295 2382541.709 1804943.493 1890152.794 1707664.394 1070214.856 1084694.944 1086326.591 1030555.722 7129750.878 1488631.636 12220796.38 687000.7358 5097868.077 2903381.24 8186172.898 7192263.63 7369215.796 5577837.3 9690217.948 6374326.259 29935.138 21223.09856 33121.24943 23195.18665 26670.67678 25181516.39 26841092.96 16606707.32 11069273.64 18217100.93
2,4-Diamino-6-nitrotoluene 5751697.467 398059.9765 11479422.5 10243552.94 12522880.28 8876642.24 9717494.615 6155038.954 8679142.883 1771079.778 6450726.836 5013349.791 7895245.401 4323262.095 6638690.227 8761616.211 13709860.78 10444802.93 9162169.416 6244394.804 4985541.224 4431076.299 11625381.81 8741819.264 6366331.718 6169607.731 11067182.82 11243519.09 12313463.8 6993294.895 18450116.98 4084314.793 19765393.59 15162667.56 11479199.24 10791018.56 27682832.38 21533813.41 38199544.56 27151698.81 49895.44282 27873.70708 64388.78931 34522.2321 70627.04552 7795722.608 8427901.073 7312234.829 5010019.874 7278862.818
Hexylbenzene 3670296.271 217388.3505 2984768.403 2654696.03 4516351.149 3648670.024 1759761.453 1691492.656 6313479.156 2626915.631 28108382.91 23429789.45 3547092.076 1897535.206 14746209.87 13628648.25 4292895.169 3125316.02 10458788.2 8344556.199 2730197.806 2185381.98 2419463.931 1908605.723 1296062.148 1620745.766 3893740.101 3540287.113 1299698.983 713315.1552 2053660.368 474171.5644 6298481.665 5714449.468 5863236.489 4797535.766 28929234.26 24334661.62 2555227.884 2474715.356 4098856.945 3687539.555 3432673.011 3486563.041 4237562.423 6988952.776 7299837.752 8367592.575 9099970.83 7548081.169
2-Methylthiazolidine 12745479.87 527295.4132 13288480.16 10463297.26 18877131.87 8320543.211 12868523.93 9338487.504 16581120.37 3057229.613 13025962.17 11127299.57 11955042.66 3514684.362 11022187.56 7502907.654 24727467.88 17681989.02 23093155.19 17849106.3 13527850.57 7613113.321 14695025.19 7976479.941 28582293.39 17387843.32 6145901.917 4283785.617 31082609.95 17581744.45 12530601.88 1004737.282 7312096.33 4465793.01 22912900.88 15681733.09 12273051.54 8586713.064 17646345.31 11736222.89 57817.16782 37634.54173 63739.50848 44371.53927 48302.10596 24406333.69 23141707.26 20397675.36 19621737.29 24137408.72
5-Hydroxy-2-furoic acid 5705554.91 415395.1799 6015946.654 7639338.162 7105146.933 7297251.26 11823409.58 6976556.375 8527544.923 8409146.263 5799841.039 5140567.606 12055499.11 4145902.785 11929556.2 7990897.62 10274998.36 8403791.882 9092378.979 6378634.289 9018693.638 6014317.394 11331316.27 6757385.005 8924050.357 5859342.569 8722810.382 6184464.888 11575592.91 8626107.18 25249953.35 2996105.326 25713950.99 16679577.62 21293644.92 15057600.13 15076817.96 10862838.6 15659044.94 16399821.88 123299.1995 61559.35948 124116.7116 97658.95059 101939.3216 4534758.417 4593597.928 4465698.684 4538152.909 4383482.077
Heterodendrin 1308153.54 90355.3702 1424213.324 1247752.324 883084.0989 744895.1367 1462710.425 1023782.958 1822406.573 1251033.547 8757066.782 7672973.766 11713329.33 3587733.444 4754167.4 3682218.013 11242666.37 6478634.038 13417264.42 6143408.756 3643923.621 2024866.667 1068025.946 689046.2891 1105428.236 677006.0927 625263.4173 631354.6256 898669.8811 248866.9999 24324993.07 1298706.227 21898954.21 6133788.013 8031681.586 5519175.313 8269067.029 5702696.158 7531347.473 6133575.569 64792.67987 58217.73477 85245.51309 44466.52927 41202.61738 759066.6565 859213.0572 764701.4413 550588.2044 659155.0825
Pramiracetam 1031829.288 51260.07105 3800045.663 3391951.721 2625125.93 2128020.942 454872.8239 631001.0512 1108270.801 437379.4771 2366133.134 1827147.625 4612764.718 1258612.328 3519838.399 2275575.511 7443399.583 6102940.744 10509716.89 8227615.51 2519559.034 1250595.275 1532423.891 877732.8669 437485.5551 440115.716 1223289.887 1256597.207 1407363.865 988159.5203 2813939.953 207935.9467 8742864.004 5062619.238 5833697.704 4994331.509 30921118.6 24129936.53 2435963.18 1512154.884 50445.96267 32168.56606 56980.64134 35990.05974 48650.41726 3507890.609 3651344.896 3441719.379 2247306.407 3460688.334
VERNOLIC ACID, CIS-(-)- 14805293.85 1636204.534 12436092.13 9783904.832 23496963.91 15323937.75 16806495.32 13563623.64 19753576.51 14005543.43 10804784.75 8524061.793 15903516.7 5757842.495 10528482.77 10783791.34 18096352.82 13703220.37 15285398.07 11880202.98 14814461.64 8140034.899 18946939.18 13018676.59 21104433.69 15177030.99 13799381.49 10106880.78 11581961.87 9378694.558 16809531.2 4217788.67 8713330.056 6083611.54 28565927.17 22357387.16 15064953.77 11567241.8 12124396.97 9978269.462 7070226.294 6376504.61 5999474.647 6625871.587 7026818.779 10475019.59 11120322.43 11897917.11 11838707.96 10536790.92
?-methyldopa-3-0-sulfate 4229407.556 132571.0458 3738087.117 3467078.874 7635965.689 5118356.947 9036416.123 7676330.679 8649503.126 3631338.154 7529057.819 7014556.792 6126285.82 2289014.267 5126792.059 3972298.258 6196826.898 5118963.262 7088679.746 4588783.177 7542110.622 3800136.555 6078327.196 3843862.717 5083590.6 3322867.002 4463097.178 3551955.456 6192449.34 3914587.38 25855369.23 3795963.959 15815593.95 9632528.457 18497313.28 15981541.94 11359630.17 9036500.967 13224558.41 11668756.89 127466.5155 127160.309 128672.2293 99202.90023 89104.23503 2145438.202 2102137.79 1636084.827 1464444.671 1853426.587
NP-019374 5693372.427 248085.7241 8290018.849 5735994.836 10083176.44 9063610.743 13203437.23 7933946.42 18355934.05 23372188.11 8839192.921 9545028.323 9442280.931 6493179.626 12271495.23 10663868.45 11956208 10574563.81 12057784.5 11728345.26 10354863.17 7796799.004 8377200.068 23324146.17 11447960.49 6794912.508 12841348.25 6323077.494 8806544.495 10186102.84 24324181.1 5791358.272 16169044.76 12745488.56 26966631.47 20446793.63 28917701.96 22040482.84 31132842.48 24108958.48 787125.064 276501.7309 255033.1442 284102.7028 410569.0901 3777132.358 3503249.084 3625341.168 3753005.697 4108163.384
3,4-Dihydroxy-7-methoxy-2,2,6-trimethyl-2,3,4,6-tetrahydro-5H-pyrano[3,2-c]quinolin-5-one 8194950.949 355165.6038 4537050.308 3716703.825 13600756.52 8984943.894 4492895.997 3352970.639 7138568.377 3450165.828 9739803.655 7947274.515 9207100.904 2351162.106 11158274.16 6137429.507 22265375.84 17417795.36 4565549.558 3529548.819 10161352.51 4837294.218 7030615.634 3992346.268 21450987.75 9824417.383 1693583.133 991454.0128 4910450.051 3426224.127 16715327.81 3147175.966 12953850.02 7799349.512 27534448.43 18309465.67 21356168.01 18692944.15 21239752.66 17830804.67 46342.09607 40782.21497 47345.32245 46445.6473 40570.11512 5706918.091 6038810.734 5328677.043 2960730.946 4688719.534
NP-013663 8139641.425 1604800.063 7363690.931 6710274.588 23621968.93 23782026.74 14708133.29 14001397.73 9997607.771 9522520.352 9533385.677 8049244.569 13392903.45 7439793.82 9659762.696 6482698.069 19957437.85 22539023.72 15340552.16 17020105.12 6779665.907 7080052.144 10109103.18 10536642.08 15728461.21 14986014.91 1686454.944 2256315.787 10474562.98 8266410.88 14179886.89 4216263.317 5180417.131 2954975.677 26895021.63 26486522.02 5218421.288 5056886.006 19185476.02 15680508.9 482629.6683 147016.9865 341775.3875 625072.4918 558037.0518 7694200.313 7512503.413 7274125.581 7279748.61 7586070.967
beta-Pyracin 8711782.936 462965.8515 12065516.83 9959134.019 7324458.164 7030025.591 7346939.167 6441724.475 12876189.92 9914524.313 8502013.459 7751369.45 11744049.02 5505694.682 14531920.8 11395705.12 27072715.26 10936408.54 14906970.25 12894617.96 11104319.94 7427468.302 10234533.7 7645289.013 7189306.134 8634256.097 10874336.71 10075706.94 8558191.397 6993488.231 22163705 4234672.353 13986131.63 11848214.86 22464708.33 17354366.11 29526516.44 20810937.56 17845585.37 13695156.59 124150.2061 69874.57923 150713.7729 83677.21167 104653.026 7524399.486 7866598.158 5436464.242 4841033.872 6246356.575
(+/-)-Metanephrine 2328853.142 158571.7803 3461066.082 4517020.148 11200352.4 6484248.181 2998105.347 2862005.868 4023286.134 4686277.101 3065879.213 2108280.63 4419746.719 1752451.901 4334516.66 2335990.551 8130871.584 6214684.374 4740139.897 4701938.268 3876051.694 3531756.641 6036289.835 3706601.265 6762290.888 2979572.641 5420339.543 3890697.271 5469998.805 3988238.351 19038554.27 4104578.512 19757122.16 18395855.64 13560352.97 10225675.12 26593628.81 17231268.12 18236030.6 12796878.64 77560.99192 136434.7047 74950.21359 75330.7093 188514.9555 3704508.267 4085243.996 3458223.854 3134140.846 2666140.825
Pro-Hyp 2884660.509 53891.99926 3963569.747 3094027.123 2018338.8 1359191.687 2972461.503 2258463.777 5171847.973 2338658.513 10049551.87 6570728.982 6797010.13 2168514.081 3952625.104 4282363.531 6454789.119 4705566.458 9363419.088 5543694.886 4658267.059 2744031.475 5666400.253 2830246.183 2896610.802 2067090.472 2432838.749 2476133.75 2940328.479 776706.8106 21564896.87 3800642.781 16876464.07 8139069.991 12134480.07 7226702.583 19487966.43 13939871.22 18090136.84 11221080.68 65409.86123 35935.0023 77555.08933 45395.2345 53596.95354 4807185.591 5635458.662 3431364.256 2330873.576 3387460.262
S-Methyl [(1-methoxy-1H-indol-3-yl)methyl]carbamothioate 3894242.167 372404.2103 7630249.009 6193672.207 5339922.144 3998599.044 7269019.745 5867395.662 6676105.094 3494252.023 5863538.754 4417746.547 8574658.993 3303574.473 5139063.13 4686036.688 4047641.099 4596202.815 4829752.996 3898605.197 3646332.226 3479365.556 8023291.331 4914606.246 3031406.25 3072401.626 8145274.632 6864865.032 4794244.71 2868953.141 20287058.59 1455849.512 25478127.34 13741423.08 11943630.4 9059594.466 22151507.39 19013971.5 23700109.04 16227824.2 56560.41415 42573.24396 69427.78002 46566.82716 61478.54852 4767395.201 4540632.137 4113351.273 2870584.587 4834410.012
6-Oxo-pipecolinic acid 6166531.653 146067.5728 5000713.56 5969235.017 748022.7466 858724.9881 3606593.702 2592874.851 3603840.202 2948792.404 5368725.277 4541104.889 1741424.036 5991691.932 12002927.52 12105151.09 11468123.4 9731861.14 15277587.87 10112970.15 9052379.142 1473431.81 15668539.09 434476.1704 3113077.499 6454584.86 6655674.688 2852497.257 5159208.471 5328199.16 12433630.55 1544283.782 9268963.018 4037219.563 12224744.65 1666431.287 22734147.73 13492287.93 17568427.42 11466431.24 149771.9729 759567.792 1267100.996 116802.0571 631473.0382 21605555.28 22462799.17 14608004.86 8728906.212 17143334.8
N3,N4-Dimethyl-L-arginine 560826.1974 42821.16391 1097532.739 1325371.084 1222811.088 527904.1491 1451781.628 1288601.97 1092704.491 612307.292 1232297.775 572837.7021 2015817.962 286587.5385 596808.4178 575837.3932 1562617.553 1089764.322 995389.7878 779637.6509 1034049.521 301646.0334 734361.0356 475973.7929 182847.3415 111456.8516 1304383.526 675754.0992 1437890.872 1148127.403 5758266.495 188203.921 12769315.28 4553524.516 1107860.237 1100660.232 3981605.715 2629735.184 10885938.09 7851432.841 52817.82694 29336.68231 70397.72936 34967.43162 42053.85236 18349743.22 22650598.7 14737880.26 12304678.27 12800650.53
Ethyl methylphenylglycidate 6703474.41 510103.9917 6563114.201 5628862.617 12541126.65 10194338.53 16483766.28 14638681.44 20705601.72 20382558.3 7351895.791 8233588.257 9365563.285 3225063.367 10854023.73 9171186.852 13529953.41 10053424.09 13693172.14 11492444.76 9462561.598 9064477.067 23643129.75 7675751.746 10983803.72 11059039.58 11953528.14 10161688.22 12180004.63 15234974.37 19046333.11 6973473.363 19437524.58 9164709.893 22625736.16 15416790.15 23209599.91 21427036.81 29185114.06 20320055.04 1530727.735 1164275.409 1376320.848 2078874.529 556283.6544 3965893.076 3780497.206 5335990.331 8540287.309 4227443.471
Tetralin 5326913.459 1322322.224 5658077.424 5075858.757 9948725.129 12348575.26 15172118.75 10372833.86 12058629.52 9325543.722 8140415.317 6382652.276 12693743.8 5756011.193 10945899.62 7185235.723 15214229.91 12823037.63 15508571.13 11627858.28 14414429.73 6993027.36 9998526.597 6201931.201 14678828.63 8384521.759 7993517.095 9908466.595 10371822.47 10037418.25 20090829.89 4020999.462 15945097.49 16039143.28 21120522.09 9828532.006 23318545.88 26063869.61 25891910.17 20794527.01 238480.956 263244.9051 219251.8851 1257195.826 398061.5504 5984943.056 6225424.585 6569371.747 2919166.29 6207863.165
Benzocaine 1676899.952 109407.4641 2485388.895 1576281.986 1635047.885 1286956.987 2446399.274 2021996.06 6713309.913 4717526.463 4013167.627 2363606.106 2460633.588 517997.2191 6551637.658 4758849.669 4202066.862 3237689.212 7875708.123 5063666.277 1319096.351 479122.4832 2377380.367 1356422.085 4343410.775 3029112.511 5237302.926 3989584.468 1225719.607 757757.8509 13654643.09 430897.1049 8523338.392 5990381.506 12273023.43 8920336.218 28346817.24 21929700.7 13000246.87 9771864.434 127691.4166 147390.7575 264214.9275 110618.1269 251793.277 2245970.376 933346.6786 856864.2759 1856229.074 2407846.895
5-amino-2-(dimethylamino)benzoic acid 1665303.734 104700.2974 2930363.527 2532659.731 3888868.654 3089283.738 4580643.356 5445112.697 11929689.84 6673401.114 4647224.852 4844132.308 4694294.773 1796169.261 3763086.184 2734205.93 2072680.661 2058804.248 2228743.089 2096845.045 3671900.416 2450172.817 3909909.399 3174119.579 7882975.696 4360840.839 6735367.756 3827886.342 4761821.366 5094101.186 17982828.85 2540291.737 17214662.69 11992299.23 27894303.86 19780072.26 18824828.09 11390056.33 28188826.66 24883875.72 454608.8663 362460.58 683197.2686 296044.2361 406470.4236 1808898.9 1927424.08 1578842.491 1252965.517 1705353.43
Bis(2-ethylhexyl) phthalate 7918636.802 614515.8976 2319486.906 2176889.593 18878073.19 13407306.39 14061388.61 11137055.27 11163104.65 8081860.52 8135605.7 6753050.105 7679015.05 3445001.789 8521405.513 8073094.392 6084063.419 3193747.711 3853968.247 3085180.638 25676241.36 16251630.49 5750441.05 4259640.87 6207453.076 3863721.386 3243906.041 2065980.334 5663922.173 4033144.037 7934761.279 977039.2529 3198139.719 1945770.495 3516607.538 2320761.8 11324434.4 8920926.918 4155200.746 2788934.966 1464900.995 1441138.884 1427850.325 1233756.824 1452286.14 8816997.546 8377045.413 9136637.665 9590478.552 10024757.48
Tiformin 15407184.21 754614.0674 5073727.186 5081039.312 17135822.48 4464518.608 20088397.91 14323522.68 20544739.47 4849339.228 14814328.2 12844165.77 23389266.45 4661368.165 5669412.645 4481498.62 8623191.348 6788438.053 16488861.54 11704449.46 11777855.57 8807570.654 14178773.82 10602623.15 10362901.51 9483779.609 8112118.871 6140840.043 20098178.98 8452785.64 13791150.28 2133332.946 19100231.28 12497574.89 8900292.615 7181515.402 7452543.457 5402566.285 26146156.67 22046568.82 89224.03272 83964.73831 72635.25238 73162.15709 119912.8247 12019694.24 12750110.03 9509005.257 8337126.691 10688144.53
Cuminaldehyde 2826419.04 153909.3376 6306050.664 4210216.427 6178475.491 3953349.098 6690338.017 9271890.59 11354921.34 5462371.542 5764463.992 4567191.962 7592957.39 2040485.239 7798175.368 6886652.283 7527663.304 8260319.345 7693057.53 7197457.111 5191346.648 4145867.068 9886286.975 5173608.691 9203211.012 6876205.937 10088223.23 7000903.853 8895868.13 7598799.005 17129644.07 3488495.036 17956460.65 13541357.46 26597170.57 18604691.51 24125671.1 20303304.01 18184654.95 5564308.989 284748.2241 99164.12752 209763.5422 183659.2607 148268.6251 2184276.484 1867940.814 2252620.467 2863105.699 2580652.42
(+)-Aureothin 1462145.165 53787.05119 6586218.034 4394878.806 8203100.515 5461872.659 2780447.613 2345614.503 3510867.538 1837850.703 5426011.326 5072038.761 6460995.334 1005753.693 4631480.143 1822539.572 3681829.076 2946374.504 5038906.589 3668657.522 4096190.207 2205221.582 3733802.813 2233450.563 5382461.427 1639274.415 4267969.438 2351748.175 3797807.072 2640631.922 24641812.74 2169513.136 25104784 17250455.33 7027988.628 4779285.003 13389726.62 7266792.295 1259166.446 1309781.479 39413.13326 31205.02042 40919.97372 35993.62447 36528.44831 859633.012 1293137.948 1456215.681 790722.2502 593917.6107
HMBA 3578724.09 2671220.053 4630176.742 3550851.164 2290146.543 2578533.43 3167655.889 2783672.919 5689380.084 2572557.264 4409538.417 3363946.836 2416768.855 1120928.484 3155047.89 3156983.242 2468722.106 2574557.387 4315051.642 2804949.31 3099660.422 1946203.94 2249331.277 2171261.954 2109611.111 2096241.689 3748264.141 2469561.341 4515591.669 3384059.754 7150910.468 1973840.333 14743683.08 9742582.913 20258087.92 11611033.29 26431425.03 22022351.94 16455183.73 12645575.39 929606.6276 6074712.206 746317.6731 1265840.179 2662317.148 3395760.367 3409009.551 2478496.915 2333237.066 2838818.251
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol 9112127.617 1014864.573 22868897.91 9471609.99 11080212.75 10110809.85 5016551.162 4918230.897 6851530.262 6139888.741 9545270.037 11125658.69 8894324.497 7295730.973 10823684.66 7206939.344 8756615.771 6813731.098 7120994.003 5620556.403 10950461.92 8701251.722 7539244.284 8640762.096 12367798.87 8582390.702 9902269.014 7059093.475 5147372.14 5148036.338 12338937.08 3818364.337 21148058.26 25698354.28 6820772.553 20211212.11 14611854.13 15300011.42 10603382.9 16001930.03 1718524.979 2508081.847 245909.2499 1164664.879 405802.5519 4023664.555 4603781.877 6675394.662 7419569.776 7198907.889
N-Methylhexanamide 5980446.269 223211.7968 3635926.649 2890121.549 17284387.34 9836221.286 3382558.099 2606351.118 8033132.948 3878898.14 5236812.776 4647963.237 8874021.242 2484317.903 2817732.802 3645111.871 24193019.99 19677055.32 6318565.441 4924883.172 4329749.552 2129750.525 1808506.86 1252841.981 2986977.692 3114531.25 2598648.961 2479835.728 4188176.858 3234824.897 12707049.12 1709272.153 2299495.417 969871.027 12061273.71 6875416.04 1144321.511 1102477.907 7089102.344 6632822.836 43320.1289 107924.6406 146509.5021 139709.1272 102945.4319 1578808.815 1634503.867 1803509.975 1417831.978 1695958.895
N-Acetylserotonin 5861921.581 654730.4036 9314936.668 8447955.25 6554860.869 6632924.292 7790733.806 8272944.396 12467793.93 9894159.929 7538205.648 6591274.333 5989504.058 3251975.921 7184864.898 8244319.739 5374005.582 5881244.355 16362590.41 13889566.51 8885673.664 9309874.912 6097434.444 5062112.22 9381377.03 9218734.934 8145078.164 6690935.546 9005380.681 7761969.893 10281677.6 3548128.168 22070503.97 17023380.99 22890872.67 22366560.3 19673170.33 21141599.31 25612003.17 26948190 172057.3982 61334.53234 147617.3924 123058.9398 90130.34472 5443911.783 5935499.975 6264254.811 6124281.665 5171973.252
Fexofenadine 840853.8817 61762.96356 1829888.632 1740321.588 259018.2093 158192.7479 1837356.699 1258868.964 3514074.698 2558333.184 5746603.263 4992851.46 3644840.24 1020291.49 3039513.728 2815661.647 1076515.459 812133.304 1091615.181 707637.555 1583553.476 966914.556 485612.9865 286564.8355 2081316.583 2144602.269 1481178.464 1178740.386 235223.3603 234770.3134 15300005.43 1146121.938 8266715.97 4823975.156 23306851.98 13665567.38 14375840.51 9742149.599 6509757.086 6241168.393 42497.15179 38862.22308 44199.91779 40693.45388 40326.57988 11534608.58 12141680.85 11887859.3 8971090.872 10557831.55
Phenylglyoxal 6108425.295 371335.1642 7831178.675 7664802.13 8074894.456 6295161.782 8405150.536 7450947.344 11166949.3 4618810.789 7722544.401 6472822.102 8783453.003 3755330.424 8657670.853 6692090.927 7582876.783 6560677.776 10345894.87 6950215.35 7334776.63 4794686.215 8957884.21 6099149.349 10379618.31 7309934.447 7742851.966 8892436.333 8708807.164 4960050.936 20235692.67 4976690.144 19076309.07 14322536.52 19108829.57 14562617.26 24088013.06 10703100.28 21172594.08 16226148.99 163295.1062 126425.8991 163690.6718 114016.8847 121565.6608 6209030.222 5838863.703 5465985.783 5188303.085 6314203.934
PYRIDOXAMINE 2757463.08 398996.4339 6497394.374 3121691.56 12584425.55 7849590.275 5217646.773 4843670.692 4622392.896 3127457.879 2926452.982 2973855.66 7326031.446 2634672.323 6001480.34 4917007.928 14344225.99 11881078.11 5097490.627 3313699.603 4750648.697 2966159.46 3685453.617 2646762.931 961983.4625 1999301.387 2461859.629 1214713.962 8982653.925 8378454.491 12502896.01 3783402.35 23581927.68 18283358.59 8400478.732 9614106.422 8946973.277 7851346.028 11968212.91 9545992.107 72544.12204 72123.17605 154545.7871 69555.64177 150947.3669 2725188.275 2705001.368 2226510.271 1536579.335 2174447.207
5-Formyl-6-methyl-2,3-dihydro-1H-pyrrolizine 8387441.686 2072424.815 10351570.37 9144713.338 7910657.718 5640429.305 8505671.625 7830745.347 9659022.667 7720772.006 5041602.581 4585762.807 5478276.569 3674780.186 6233177.775 4779264.984 7561798.919 4929185.115 7922391.231 7410004.177 7772120.55 4457018.798 23458789.59 17603055.85 8586241.092 7556761.496 18909619.29 12950324.77 9293480.712 7410104.673 11653601.87 2981321.756 9251088.592 7387100.502 12158455.99 9128913.445 10025811.99 8331123.401 9250070.163 10871956.29 774274.747 2027866.783 828957.929 968647.965 798429.055 2619408.559 2388276.304 2316369.614 2597419.871 2788330.481
Pipecolic acid 1903506.372 439282.2514 7694619.798 9220370.043 6718318.406 2545682.589 4757591.886 3636189.695 3543220.871 1790528.623 2630599.231 2666360.676 4207367.205 995656.5976 4217270.699 3808706.981 4601914.489 4525623.717 5030927.061 3371496.031 3537114.195 1716336.528 6136051.154 2458243.197 3817763.621 3456470.184 8521912.45 6327449.265 5281969.118 1844283.166 9646092.183 450978.3136 8580318.016 5028845.679 5721256.741 4114086.791 23297003.2 17246212.4 10292294.07 6852017.817 45448.71805 35942.12718 484521.6195 36729.36643 421435.7871 19066360.27 21141616.7 17954283.45 14247932.95 14716404.08
Thymine 5855830.567 481846.2355 7055412.691 6140765.076 13827797.59 9607919.022 6473798.498 6472239.533 6751777.33 3578427.178 6646107.577 5940032.368 7769242.238 3569495.616 8145027.399 4777973.452 5770506.667 22615295.74 5685448.579 17426948.98 7350202.78 6277896.604 6799300.878 4873081.246 6170188.938 4097761.86 5121342.266 3699044.676 15919999.18 6853592.515 6552830.464 2355109.921 4631088.189 4340062.746 7418049.532 4626564.143 7640507.303 2674237.188 3812544.225 3831442.836 128831.702 146490.6832 131566.7273 113577.0345 115309.0811 12580298.98 12680496.6 12286371.42 573986.6116 12100470.21
PEG n13 4906751.174 201161.7223 5252707.202 4077271.996 4603084.904 2520488.028 3292541.217 3323020.048 5224719.713 2681785.231 5667843.361 3677476.575 4503945.667 983710.4372 3307696.257 3206226.507 2216558.872 2093332.591 2414866.869 1916846.001 5062778.539 2891728.64 5200991.337 3108475.968 5194095.018 3936708.481 5336198.465 4984973.188 2801060.753 1408944.803 19687363.29 1678561.377 11661195.1 6022848.562 15345689.12 10554695.37 21076437.81 15131761.87 17860146.28 14859625.25 1039255.128 961357.2329 1218052.957 854714.163 513772.4987 3675562.366 4678838.851 4754166.057 2569782.913 3087447.639
Rilmenidine 7434427.146 487192.7089 3115138.053 3279121.709 9909366.303 7600210.605 6818138.209 6721425.447 16540231.5 16541401.95 14148657.47 12247754.33 9367027.935 3580183.207 7438689.142 4700740.704 3194460.519 3606933.038 4108503.607 3877264.434 9619821.161 6739241.965 9631305.454 4851906.261 16754152.96 6986590.62 2924330.027 2970632.683 7713595.915 5795841.47 10223852.53 1744758.229 12291086.19 8684210.946 21843516.24 15281901.18 3609130.366 2125738.197 13264385.39 9332007.445 507774.5273 81375.81436 77680.73982 77672.12404 513579.5959 4205927.455 4061815.881 4324588.902 3106129.265 4580744.473
Methyl O-sulfo-L-tyrosinate 769359.7168 111503.5494 1582591.913 294588.7441 1013738.832 875330.6925 3232730.05 3658521.199 2065819.631 2874258.059 1220931.971 1290561.138 2148657.074 1811337.03 1398546.941 880262.9384 1239953.89 979839.1845 1106124.572 635393.994 735099.8096 703743.3907 3534885.441 1283729.121 740425.1158 444153.8015 1398329.835 1067374.176 2977077.748 439460.4374 1613146.97 528035.6793 2665563.028 1009051.009 4140973.613 2498861.781 2701505.19 1834510.455 23217610.2 14199363.99 75323.68508 43011.91773 69661.21814 62188.12254 66973.87883 2682060.175 2670371.445 2182735.514 2125178.133 2277964.407
L-Glutamic acid 399365.7148 41907.74927 199037.4873 368930.2996 224570.4474 94183.40233 255954.8527 343323.1617 255460.0111 158208.4861 791814.2011 771210.392 356521.3064 124370.6788 170465.6179 178966.9027 744420.3174 749469.6438 674844.0475 465840.5092 591042.2142 424025.0288 89491.0023 36921.08193 43321.91265 47659.27035 45434.2878 43571.32829 61137.01991 67487.21285 767268.6043 65604.66531 431603.9813 283766.0403 489866.5772 205943.0297 429923.1751 235685.38 628016.6276 287683.4034 71735.151 44934.94087 59425.92245 34185.93471 37971.66194 18316688.94 19176988.8 15746928.65 7281078.103 16774228.02
NP-001346 3548775.559 225088.9011 10164718.21 10931472.86 1167399.522 918792.9697 5716786.206 4096476.695 8093294.693 3516965.209 7404913.417 6669998.842 7515736.771 3310643.652 7478685.384 6513273.507 1531756.606 1532067.085 2811365.596 2262309.599 6992789.218 4690715.441 9083927.16 5149020.941 7042279.462 4085513.048 8549312.35 7315493.608 1044970.787 516601.0722 22021237.01 3004608.833 10402565.51 7769622.021 14339311.72 13009928.71 21184540.82 14360510.53 13924727.67 11684906.3 39100.37886 37177.45001 37200.10403 36138.37963 31219.91986 2445234.053 2752247.076 3303372.251 1662804.318 2653892.624
5-Hydroxykynurenamine 1902485.082 165490.0222 3379302.035 3027969.471 3532204.918 2399508.601 3492593.468 2917002.7 4392325.171 2099529.867 3830346.122 3531668.609 4858091.029 1349925.542 2843362.269 2875712.005 3801239.904 3409781.433 3130590.885 2366984.462 3022961.85 1967455.319 4244563.448 2109519.859 3550108.58 2772701.568 3562789.783 2734866.917 4522730.532 2910063.778 14920952.58 2149926.519 20466333.53 12896778 13038608.78 10308269.27 16169851.13 13857554.99 13365724.02 12230968.4 124126.2042 79598.38274 107445.9506 68508.13588 71823.39863 3264846.374 3177816.685 2766418.704 2649549.389 3097580.993
1-Isothiocyanato-7-(methylthio)heptane 3049093.381 168117.1938 5258756.887 4520693.16 7894880.224 5485261.929 3758767.804 3474725.289 5475927.369 1534961.416 5397009.921 4233221.141 6513928.329 2642369.237 4324569.966 4786951.844 10085738.3 8859890.203 6713345.346 5629716.777 5356059.254 2681580.51 6301767.274 3716475.62 4027519.836 3517142.918 4745522.567 4693661.469 5317705.509 3822645.152 11973921.75 2593595.145 21562109.61 15464648.25 11268222.67 7836835.965 11405744.16 10357115.28 11305078.25 8947454.632 77102.39345 78304.3263 97864.13758 65012.43562 82720.68278 2255913.451 2212038.878 2144755.742 1356540.912 2225443.1
{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}acetic acid 9306088.981 3052379.054 10005197.21 8196094.711 11833775.36 10948443.68 15864546.68 11055961.82 17708761.66 6128026.375 12120725.95 10815498.04 11854744.88 6133986.798 8476561.335 8483066.267 14575412.63 12014240.31 17971511.52 12553172.54 6081882.969 8596206.085 20508731.82 15824488.25 12382025.75 8972438.311 8002148.455 9323342.602 10551982.34 8775849.248 16375457.67 1419679.901 16025201.15 11067408.61 7213743.284 17914197.49 21126452.27 13320216.8 5430001.241 12310020.34 3528542.125 3910692.087 3757167.22 4051237.261 4266167.057 7125107.723 7384262.157 6605041.295 7887528.494 6078169.54
N2-Dimethylguanosine 4801640.559 201612.4683 7571224.488 6847623.155 3420696.675 2650465.009 4909645.646 4559670.012 13062291.15 5243622.317 8087790.051 6176851.63 3639107.791 2262066.155 9169426.371 9002404.333 7113563.45 5945376.046 7002817.575 6023054.566 4835833.942 2950756.779 5969991.508 3939412.154 10537578.08 9527135.931 11955549.41 10513511.11 7255183.963 4300087.021 11076874.59 2628451.333 16979888.11 10803834.33 17187095.17 11939795.31 22633678.44 17630418.64 18027570.73 12073872.08 43261.38845 28786.46103 45862.36518 31553.5876 33911.88197 8200687.584 6864862.413 5535189.668 6734670.531 8448953.027
PPG n4 10552370.5 999640.7333 10997097.7 12145045.57 10032746.07 9341598.496 10524303.58 9250181.802 11266204.39 7992504.387 9482458.589 11791300.14 10819070.98 7139157.235 10341374.89 8768960.711 9973899.693 8089307.272 14779446.73 10907045.44 12246963.42 9616962.526 9388412.456 7052911.887 9819576.051 7858873.932 11691261.91 8816773.711 11423519.12 10417875.85 13057959.05 3697446.982 22144719.36 15850288.31 18021840.83 14100992.55 15272259.79 11760173.37 12976202.76 9375308.874 3709353.808 3250851.772 3926047.928 4060970.528 3851166.43 7125883.789 8482961.848 8998966.892 8205179.491 6318437.929
Biopterin 2566124.548 85008.52666 4050188.256 3726609.484 3177626.629 2720788.3 6268340.781 5055272.578 8723300.513 3671252.176 1637426.197 1199341.701 867756.9038 520157.5037 739469.1084 1327643.111 1415819.291 1227892.663 2762194.131 2305103.634 2960934.175 1266943.326 3972158.089 2219603.182 1398797.988 2747316.565 3361601.231 3527271.041 17782689.57 1728537.012 3010107.899 542678.0496 4752920.134 2414718.088 3860922.134 1385296.985 6987930.295 3087984.53 5062659.091 5097543.276 64310.22427 29503.1513 92245.288 38802.02274 45350.1779 14411689.32 13274000.25 8750977.533 10565114.3 14086481.89
glu-pro 2053466.498 42738.61167 772211.5122 820825.2931 2547541.542 1335645.921 3725813.403 3062747.551 2585493.996 303827.0343 4143818.499 3799523.827 14290611.17 3891105.396 13217375.99 7447550.743 12183668.72 8807798.067 11157819.25 10747689.89 3433116.045 2384428.178 3425210.692 1785735.519 7748818.194 4094391.549 3307294.618 2466905.555 3265664.77 228624.7974 16777254.62 1773377.958 21039862.86 11792408.01 16830599.41 11402954.61 11364999.39 10103715.9 15668387.45 9820971.748 45725.11327 30341.87063 29863.70733 37254.33395 45146.77343 1674217.84 1057300.836 1658293.274 2735356.911 2833208.813
5-guanidino-3-methyl-2-oxopentanoic acid 2292790.611 39434.52884 5523596.367 4938178.954 3231694.599 1168872.267 4898186.088 2753030.838 5376394.234 1448512.578 4443344.65 3534428.586 5714131.894 1428003.856 3362730.855 3140481.067 7310432.209 5254881.007 4559318.907 2005332.157 4709563.734 1625944.464 1585394.649 1663638.986 1850026.673 796021.9599 3634601.906 2735213.191 6976187.556 1088958.87 2796744.864 1147034.915 16380994.64 11407281.89 5197191.881 2932366.082 8836426.487 5172022.241 7491610.339 9537664.581 38925.83938 22438.1186 50026.86794 26201.79503 30928.94861 15686490.76 15976270.2 16978748.87 14551324.73 16531389.81
4-Sulfanyldihydro-3(2H)-furanone 4333749.539 83307.05587 5265585.967 4507025.872 5671973.977 3236014.916 8540121.261 6385002.714 7610985.968 1388210.734 8226156.56 10487496.46 12859304.8 2703878.171 8273184.914 5565955.445 9323234.137 7793480.351 10570380 6169829.582 6773907.914 3495677.518 8188744.751 5082756.243 7601029.524 4620741.684 6763310.037 5080460.91 7678505.919 2991137.843 17834440.62 1286193.766 15420306.77 9414259.551 16017105.91 10441580.86 12405706.34 10751988 14327568.81 12619039.46 74091.44204 47822.45513 88499.26896 54913.07517 60468.0897 5933593.233 6327811.045 4675119.295 3829438.187 4783062.042
gamma-Aminobutyric acid 2609579.347 42761.55636 3102754.962 3932693.41 4013695.432 2041772.516 5190109.531 4437215.736 7103424.771 5216303.861 5386018.624 3711009.295 5315542.858 2151824.456 7792527.18 7080225.073 14339366.81 8890648.335 10562351.33 8102736.712 2478143.164 1260657.349 5119260.717 1213634.574 1184441.348 2258552.991 6374099.628 4558154.236 5327027.162 631250.1123 14605762.12 1279805.831 16847275.62 6896947.208 15772881.17 9401451.699 25110654.68 21067853.6 27129445.72 18188978.85 1388018.849 81240.70648 122087.6693 686568.8133 823452.1675 9540237.025 7831286.145 10353667.93 15048393.77 9146680.703
3-Mercaptopropane-1,2-diol 2382410.104 183907.9537 14211579.04 13562801.12 1758867.111 1546797.506 3610554.061 3381284.302 5179661.913 1186603.838 3797369.108 4465082.645 4343404.274 1326547.074 14949977.22 9310114.367 4951335.087 4366597.785 2597195.224 2012825.541 3378511.194 2052996.613 8303085.114 3317949.397 4131575.374 4421580.945 20957155.89 18382740.5 3354773.571 1971018.265 7750849.826 1502251.534 7465964.131 4056718.029 7103756.08 6112625.34 13314251.64 13697499.77 11340664.37 10617583.93 64060.44589 51308.20362 66383.17203 52278.14552 57058.77569 4058087.903 3856057.765 2473817.326 2124366.45 3137776.456
anticapsin 3873390.355 278482.5256 4137364.592 3668448.647 5403093.348 3676877.786 5830118.483 5666927.181 8355497.054 4150717.327 5111724.151 4647876.197 7601656.465 3093575.339 5673059.989 5169672.271 5385137.784 4201103.829 5428242.398 4418061.033 5688800.803 3602227.265 6132926.676 4517148.434 5476088.535 4300774.341 6119019.196 4871819.696 8101793.937 4375566.024 18693202.37 3985324.039 10203974.8 8702858.148 19902683.79 15751531.02 15527069.24 10317942.2 20894775.92 16121621.84 76935.23541 43593.04007 68268.75345 37229.63514 40139.84489 3677985.393 3337493.438 2811781.433 2836426.998 3618174.481
Adipic acid 1428176.661 280878.9009 1820106.355 1823691.075 6126862.041 2921332.682 5677992.967 2305306.837 3791796.729 5768552.305 1536858.293 1703582.487 3351015.873 858113.7108 4227324.274 3475696.743 3505916.956 3241569.712 3280531.504 3098526.24 2725947.368 2005701.217 2284775.221 1308975.217 2889074.808 2402888.603 3580015.257 3351974.676 4105595.923 4112089.007 12345677.68 2339351.829 18885968.92 12551121.42 10006888.67 6393340.245 9746978.996 6251111.347 8425846.608 6714189.816 883401.5653 229582.3541 641162.5784 434762.65 575686.6445 1458511.417 973617.1721 1606018.927 2339428.288 2065448.857
Dibutyl phthalate 5840183.876 974485.0875 7521712.818 6787322.036 6379830.727 8878330.535 14099808.61 15444079.12 12328551.9 12888000.53 6937357.926 7494749.56 4747700.737 730892.6489 12153362.6 8208804.996 8034217.437 6669900.767 13290084.95 10486459.65 6289668.775 3567833.947 4000385.475 4559198.741 6982699.71 3941460.904 3705754.102 5396323.255 12476948.57 9198784.307 8760792.47 1037168.684 4718573.396 7933675.661 2681960.255 2641538.593 5419439.468 1431547.187 21235198.66 7834212.46 6442411.512 4527594.336 7746691.859 6089677.137 7814702.668 6240047.71 6176969.376 5509960.914 5379782.662 5761684.155
N-Acetyl-L-histidine 2336248.784 44470.69628 3860682.267 3803857.415 1012637.436 868754.8757 2422607.938 2173386.424 2384032.984 691352.8291 7042338.47 7532983.415 6560497.178 1715396.503 4058569.684 3618730.004 7277982.762 5981930.708 8979264.031 9306367.585 2654795.047 1044150.388 1014312.255 706789.7388 759952.1612 575398.7481 1253970.161 934237.3541 1827112.182 599712.4227 16187177.53 713197.8621 6420573.937 3767580.726 4119488.309 2763262.442 6518511.594 3936995.383 8369823.179 7022349.996 36377.0761 22922.23349 70751.63752 26935.19236 64902.95194 12057352.59 12062911.9 6081281.366 6369055.633 9326727.466
DL-Histidine 4959030.266 208627.266 4905302.243 4570355.132 5211761.526 3189136.929 5905435.274 4626098.391 7056817.048 776542.3748 6284164.905 5732736.695 9374117.897 2934362.247 4980169.138 4409824.042 5511315.895 4176060.255 3834041.102 4889059.012 7355759.082 4784294.751 7073461.074 3653664.8 4892465.265 3879523.664 5845902.972 4726397.674 6448349.953 3671716.284 19922165.76 2038687.107 9968519.597 8021507.287 8053158.839 7231948.228 9504322.152 6974451.696 9156704.431 6416802.486 36882.5658 31871.17668 34146.49295 32163.93169 32076.14445 1263431.85 518437.9356 1400078.58 1351608.134 1280422.628
n-Amylbenzene 7153793.378 959068.3705 8770798.542 7301909.683 10266017.68 10346957.39 5674212.616 4957013.062 8176587.234 6032206.003 15586162.2 14537830.17 8731295.976 4107754.563 14569374.43 11823025.77 9791428.327 10503686.33 8159081.862 6690393.537 9815933.694 6243785.217 12639123.88 9972013.55 11297043.17 6609796.433 9431008.329 8054813.728 4039969.885 2815948.643 8128467.624 1299046.499 12325758.44 7765975.339 7184298.451 11144547.45 19864911.43 14901110.89 4492392.345 2914585.47 8170696.026 7120897.109 7048308.774 7416831.091 7266542.247 8304845.841 8214680.421 8885177.523 10752437.67 8929039.377
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid 3391292.061 1012499.033 4818488.341 4500664.339 6997693.418 3303460.566 7633938.959 6975442.664 9362743.926 1466871.954 4606598.94 3236009.129 7668519.634 1150810.642 6389610.947 4432501.564 4028676.513 4108107.428 3338949.16 1591335.61 3174124.806 1747940.438 7051473.228 3216323.989 7608244.569 1618603.791 9903681.214 5257081.861 6265718.665 5204734.597 12245645.75 3452731.902 10972043.14 6732072.853 20978666.7 10400959.93 20044620.33 12267478.08 24584974.34 11579203.28 1072823.847 1078068.732 1058632.08 1965451.635 2781571.791 3721104.533 1534241.863 3174665.178 4686873.236 5887455.963
morzid 1560557.051 171090.2022 1419397.592 1130953.118 3116842.386 2014523.903 3106034.368 2612911.931 3900599.823 943911.3529 3384408.482 2822790.307 7077501.297 2568494.615 6068654.319 4195960.098 15398201.36 11187069.37 20195535.05 12634264.95 5173403.206 2827690.251 1988368.939 1382618.828 2018514.876 1650104.392 2198305.369 2070631.396 5763542.493 1579430.822 6299111.117 1233163.618 14296201.52 5092992.954 4110320.685 2131363.92 5840736.683 4452060.798 6805269.754 3520356.878 34324.35612 29110.45347 35967.82258 30848.81697 32808.66631 8210433.065 7819530.795 6440889.436 4305724.023 7563323.265
1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one 6234560.763 954170.5898 7199460.847 6340077.347 9296912.274 9227646.474 6450135.255 5098948.959 9454699.711 8437815.569 6803479.436 6047688.382 8145189.873 4286177.414 10443608.89 7961000.374 7832250.008 9742822.846 6462605.19 5614539.184 7711590.622 6759743.747 17936391.28 13374570.58 8563073.408 7973439.254 7980034.015 7143754.649 5373916.209 4454814.941 9348457.847 2458107.532 14419746.97 11850910.63 10223695.39 10854250.53 7996568.135 19368951.78 8146508.04 4311527.9 6031436.102 5469983.906 6131284.761 6665636.859 6666566.824 8301446.53 8710883.895 8571593.415 9196666.836 7743680.968
alpha-methylstyrene 10229735.49 1379782.653 10710594.23 7804266.863 12200902.83 14406671.84 9105654.244 8573054.013 9765162.031 13767053.52 11210109.22 9451544.962 9207958.92 6191505.095 11894279.09 7889623.346 8754522.561 8893926.619 9716130.021 7475311.517 10856010.73 7511098.409 17740537.24 14738450.77 11973802.1 5549761.933 8193547.869 8374259.223 8983358.013 5512142.126 13048136.5 3564963.158 16037366.97 11042129.16 11319009.27 15277241.61 18872227.97 17698303.24 11461597.43 3976601.966 5018606.867 5377003.867 4589232.704 6309016.78 5173990.567 8211740.514 8303859.749 8216489.065 7593124.799 7999310.112
3-Acetyl-7-methyl-1,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-2-one 1547907.897 162460.3621 3810558.587 4110994.058 2473261.676 1623723.821 3225897.118 2976165.605 3646251.427 2653796.798 1885509.204 1868357.731 4420784.968 2016577.95 1600482.816 1740768.32 833826.1677 1227025.71 1568752.615 1470460.813 2224200.474 1643399.858 3964763.253 3047008.589 4291130.007 3353079.933 4816548.483 5194213.424 2271346.732 1471312.179 8582407.35 1459710.21 6035461.834 5518106.702 7883176.316 8146878.95 14739435.32 11815051.05 22557035.22 16879427.13 792391.8478 57218.02133 304512.5203 405330.9612 240587.1256 1394704.851 1196049.769 1576151.199 2247444.313 1682340.224
N-Tridecanoylglycine 4927012.577 1025032.699 4884943.535 4542433.572 7586330.166 5689345.471 2787823.453 2810354.918 7294967.807 4906235.366 16910006.8 16260027.41 5671475.047 3333060.036 13395700.9 10742717.32 5785839.839 5539170.511 7472565.61 7214196.427 6479071.867 4373846.065 6613300.637 5142530.541 5303687.327 2953559.811 6232138.249 4332717.54 3609282.935 1715606.931 6527513.093 1292470.004 8636146.901 6263767.906 7108634.301 6674911.906 18899588.94 15949454.89 4566831.784 3271809.249 5877829.098 5192491.791 5408897.678 5128643.229 5633838.882 7515155.206 7288849.554 7276082.184 7185564.505 7727821.169
4,6-Dimethyl-2(1H)-pyrimidinone 1752315.699 204682.8504 5981591.039 5001899.774 1727277.846 891063.9775 2149664.911 2600461.975 12110844.09 6196540.389 2754558.725 2230859.247 1713413.174 1644789.244 5788508.283 3919947.526 8257414.326 2459428.427 4999448.096 2837816.056 2227306.679 1057835.32 2172182.865 676851.2235 4950103.247 2929341.637 10410555.71 4774062.311 7963988.17 3375383.469 10684343.13 1304276.951 17667639.18 13314445.91 25609681.86 20794073.94 22568085.19 16863147.64 11057989.77 14604865.5 189504.4871 64427.3271 262262.4796 843293.344 1397605.197 583532.361 3459086.891 439070.1475 447855.2944 662383.0671
(2S)-2-Piperazinecarboxamide 16869729.52 1144518.488 14368816.09 9071982.624 6928224.078 6152317.034 12326490.96 10219732.84 7966009.237 2236141.018 12650948.29 12441474.51 12756437.32 4126434.612 3463762.533 2576111.846 11838165.55 9854656.642 9516334.102 6002120.156 8273509.033 4985676.556 19285923.96 13641368.21 15114414.06 8954409.395 2561036.012 2592095.488 4931530.241 2898376.925 9659819.591 1007486.766 5525852.088 3091240.083 6424340.077 5711698.056 2670756.063 1911205.553 5811808.14 4556646.426 333498.8625 439542.1267 136598.1573 322504.3952 73230.40559 8312728.297 8205646.68 6312063.916 4269655.563 5805205.922
11-Nitro-1-undecene 2944496.808 420893.7149 2640723.418 2227024.019 3408360.918 2838325.155 2424243.212 2159041.772 6583636.91 4568046.377 11936359.49 8703201.205 2578554.386 1490587.616 10329732.93 8534664.498 3467623.164 3181259.346 13803033.25 11382612.75 3099898.982 2372245.92 1874306.029 1396127.791 2033298.332 1703777.173 4971522.386 3649874.043 2777110.1 2597718.775 2768238.635 460988.2947 6340717.574 3985661.112 6582422.559 5761455.043 20365946.29 16484714.29 4352744.929 3800323.731 1688972.736 5288821.531 1777362.047 1040048.051 5061350.926 4002699.758 4405125.029 3248219.259 3271190.89 3044461.605
Uracil 1016801.496 130839.5409 1342367.972 617835.6979 178955.2776 5704483.041 1407114.688 1066111.852 1203624.436 308303.7467 605211.2769 506951.8154 1170796.458 340245.847 328717.3374 1346239.738 18815177.06 15201209.06 15582215.87 10971717.99 1273071.979 654935.4962 1119957.158 594871.8196 382758.6301 972749.599 1334563.416 973844.8513 2298478.954 1952981.283 4199273.206 1445700.381 2207713.852 1662538.798 4645719.564 2636120.68 3031707.734 2139115.851 3874700.391 2822694.516 40818.0299 31360.33634 42211.22253 34735.72069 39531.12658 834584.2938 1165008.876 1440394.96 1027578.39 769810.2521
Bis(3,5,5-trimethylhexyl) phthalate 1778580.148 61128.49375 1326280.805 892911.7021 2219549.778 1736142.018 2139784.009 1536469.119 4447287.453 3345795.402 1362874.076 667635.5512 1273343.181 362229.1584 2511436.279 1965479.717 1369687.747 909616.0595 1149651.142 569883.1424 2177866.41 1182103.378 1420178.349 1127451.803 1354039.233 1511144.325 2017171.136 974530.6849 2420858.669 1225567.756 3252759.807 191889.7823 925980.7193 463841.0002 1354000.804 666237.3785 18980233.81 16311120.51 1311870.371 1269288.519 381963.1018 362097.21 319638.3007 439442.7689 359837.097 1260354.761 1204015.901 1228425.383 1220150.239 1335849.678
6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid 3160559.488 113290.2683 6514213.868 5420685.059 2855999.322 2397159.464 7422004.098 5911137.211 7108446.169 3661829.564 3801432.182 3459448.157 7355773.104 3398566.872 4635596.094 3399967.709 2956005.38 2552752.395 4879835.078 3613801.373 3324560.141 2621097.115 5896064.362 4409878.656 6510844.867 4421544.984 6521485.435 6062924.819 5410388.316 2902234.686 5369338.135 842010.7227 8266738.741 6271320.94 8000899.288 6597393.434 19847142.4 16004702.04 24667220.43 22343704.01 125229.9166 84880.84247 143040.1089 74964.62042 77082.07461 1534094.735 1417269.411 856949.1784 1052977.267 1409274.229
2-Amino-9,10-epoxy-8-oxodecanoic acid 12722477.75 1530739.67 13368207.55 11895858.52 14466802.82 11889115.21 14083729.47 12569199.03 14803482.04 10464446.33 9969038.645 7901921.07 8331032.006 4296261.941 10610924.34 8264693.365 9837884.017 10505219.78 7820767.909 4931891.701 15066096.55 9891661.332 14622933.32 10319786.31 13861156.81 11050501.49 12703430.16 11995945.06 11930352.78 10563051.92 16659166.42 3962575.882 14997267.91 16497575.75 16483958.93 13046199.28 17889043.24 13342419.79 16377651.59 13881584.97 3552473.541 3525953.143 3671276.028 3903071.567 2900906.216 6401245.05 6631460.71 6762502.897 6522863.917 6300904.264
DL-Glutamine 2734466.068 378853.8061 3408405.297 3190305.147 4689695.375 3551332.019 7248431.704 6606721.434 6669525.106 1736848.545 4593667.342 4491845.982 7561177.358 3086629.148 6820879.279 4483982.296 5517110.994 4927450.849 4577487.087 3424061.458 2428181.554 1774115.903 5763111.594 3304592.893 4849485.422 3179189.22 6799338.926 5293434.097 4930158.092 3147391.918 13258399.86 2889640.802 9150907.527 7113606.197 17976442.84 11848082.28 18799975.89 14110122.9 20320199.7 13906281.17 44766.70991 57244.89282 62271.55311 32372.9357 58431.01759 3445890.468 2985764.186 2760570.098 2659453.215 3785648.879
1,5-Dimethyl-8-[(1E)-3-oxo-1-buten-1-yl]-6-oxabicyclo[3.2.1]octan-3-one 1891716.648 322816.92 4331193.223 3411633.905 4073120.275 3495258.606 3208933.382 3715130.741 4302623.935 1798177.332 3474077.079 3808976.679 3351093.815 1647070.155 3900080.316 2768809.293 5288259.335 3814077.217 2898397.701 2470283.094 3887748.916 6422304.74 16648761.24 16865735.73 4010978.984 3097851.004 4966913.642 3916545.787 2338603.986 5977661.601 7184116.191 2648479.501 11215635.58 9105394.949 14562895.35 17448387.35 10666225.91 6355211.024 11326792.63 12685641.5 559425.7813 376649.8557 316334.7608 919567.4893 496317.4881 1578337.723 1664841.919 1238774.903 855855.0552 1062997.52
MFCD00191654 1897410.631 388372.0103 2775230.622 2642453.815 6852493.996 3754051.743 6515795.313 3433332.584 5410375.519 5349852.801 2424374.605 2304190.757 3172084.142 806430.8332 6612463.18 3285492.247 5641867.874 5061050.813 4167005.279 4149679.468 3930033.206 2289246.261 14171102.68 1769022.859 5833614.172 3276705.597 4889543.917 2548105.695 4615876.416 3481617.947 11837030.23 2297974.056 16315932.67 11048704.61 15046294.08 7621945.573 12715547.21 7959644.101 10664781.43 8180218.355 925167.2391 247565.7198 921151.2341 260669.6381 410993.3944 1580538.206 1127933.008 1611554.03 3376567.29 1931190.953
Veronal 4631294.032 178073.376 5319310.439 4808888.784 7246383.781 5312861.166 6392702.413 6108645.722 9409764.061 4120769.683 6073859.867 5159240.426 8258476.345 3226764.485 5360693.509 4397867.626 7649081.907 6532828.166 4944318.23 4092736.468 5400106.908 3518388.637 7488094.666 5350699.88 5708317.258 4585789.767 7137986.827 5659157.493 5070318.436 4732543.239 10991621.28 2223100.296 15881170.98 10680631.08 14315120.58 11117577.71 16572902.17 13467846.73 18729171.48 14786944.76 125427.5159 80286.81847 129623.9275 87925.38154 122893.5159 4620953.791 4416521.509 3435366.706 3206883.024 4050890.215
Pyrone 4143981.476 101622.7107 3590563.56 3228792.11 1965823.353 1165357.745 2051366.051 1888830.982 3460950.551 1148317.772 2913744.531 3130235.211 1081215.134 522006.9898 1088475.083 1124677.453 1628361.821 1339226.844 1220890.412 768771.8679 2570096.166 1515542.076 1280598.87 1348052.37 649404.1189 864219.598 572222.3021 624692.8314 2551948.546 526027.1557 8817422.594 608313.3388 2792717.282 1899398.17 4555492.943 3995374.816 4658198.907 3606077.772 6061502.311 3333505.018 34413.71956 24740.87067 37823.97062 26925.75418 30824.99039 14478496.36 14658650.82 7700720.157 7451181.277 9903717.416
zindotrine 4527540.582 851813.5132 6157174.832 5146395.463 3913280.872 3929025.684 3044098.591 2362375.024 3653279.15 1606584.072 3002092.979 2535685.785 5616585.789 1165154.085 4079027.495 2989016.389 10724842.75 9267691.093 6589577.245 3736242.735 7926522.562 3889114.54 5086383.659 4026700.885 3891304.5 2545890.033 5956481.617 6140610.688 4085013.069 3102468.583 21247286.61 7596036.311 18769567.82 12346984.82 8096584.79 6468501.481 11825451.54 7733503.873 11135711.28 11182309.38 428987.7096 591695.6908 381519.5908 489642.256 375535.9624 3951357.195 3618856.557 3887526.72 3137983.498 4481764.924
1872050 2235830.106 78620.33031 5425771.702 6074411.168 5499520.47 5052297.533 1032142.399 956269.9345 1049194.642 680924.4348 2800968.231 1966042.485 2051710.051 622604.3252 2786825.037 1474274.737 234927.6662 404433.6213 732871.209 604006.9103 4720394.762 3183149.963 8023847.044 4207735.17 7346161.167 5320496.968 3618748.498 3084689.031 4464118.456 2718272.343 906267.7422 699558.4489 1899602.62 1813630.978 2365217.932 1543489.99 2740098.581 1804314.556 1725336.036 1303179.41 973147.9311 629531.4903 519767.1844 318343.4954 865819.5632 12117493.92 13327848.92 14706885.31 14399834.49 13168487.92
pentobarbital 2484935.478 263950.319 4042289.237 3267829.034 10113057.35 5348832.062 3010990.871 3104504.621 6710540.433 1532034.752 3350874.192 3209930.791 4871487.527 822068.9927 538637.9696 590210.9058 3488075.7 2632035.665 9987568.501 7420689.688 9247948.199 5687645.137 7194938.399 4032920.074 3005309.367 2940343.259 13823088.1 8436926.348 21199911.88 15565838.76 12804703.33 1164059.242 14078948.22 10492936.65 431142.5865 4361321.335 16910463.22 13541788.59 11230831.67 10291259.44 132031.2234 74416.18157 135209.6557 82497.44849 123683.6365 4941525.378 5417589.995 5139850.122 3115037.983 5260086.524
7-methylsulfinylheptyl isothiocyanate 8208609.064 180214.641 13792345.54 7951002.795 4280056.125 2343067.284 6139165.841 5523984.533 3571439.667 2271926.2 6044647.128 5155359.583 9351284.66 3632670.575 7458718.924 5103525.89 5203234.293 4830441.594 5392991.367 4131836.525 6522089.044 3485289.013 8174740.868 6249971.074 4227177.337 2190646.27 3706624.053 2749408.878 1853398.9 1250610.703 29403672.28 3659851.135 19817356.7 18691195.42 12640812.97 10841953.28 5257913.226 4482913.374 3853718.648 3139193.686 33767.50522 74235.96592 27604.75262 44395.36621 31610.41275 342966.5599 383612.3893 213470.7227 381326.9285 402257.9769
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL 13331918.62 1771568.539 9636339.222 10495617.08 8111678.894 7892575.671 3220311.896 2727590.524 2660648.453 1023454.14 11208211.18 10202510.22 11388762.66 7280800.036 9741612.547 9131680.326 10841247.94 9463445.027 3409938.504 2803182.618 10206522.17 8482166.224 11926554.44 8949949.375 16345815.61 13056679.68 11507661.05 10550032.16 2283168.335 1408680.847 9314662.39 1744959.196 9693005.483 8398734.985 6040070.986 4048328.66 10350439.65 7615206.336 738336.6324 1113094.05 68582.6521 210257.7029 102801.5998 97180.32972 39047.74165 11765589.42 12001003.94 8620452.151 6935875.217 9431857.681
2-oxo-10-methylthiodecanoic acid 4824601.501 284995.7831 6693634.028 6846686.422 7883338.397 8011576.751 9567527.046 8612887.104 16838860.43 14277185.23 8175794.872 8805777.68 7652834.726 1884292.616 10625768.23 8637056.876 11483041.67 8789947.187 7757611.01 5688613.096 8437374.714 5214499.591 6064304.642 4154734.165 12310117.34 8853009.602 10015107.57 6116198.66 7016639.69 7650337.59 7056525.426 832894.8098 9528262.191 9026758.923 5152372.518 17680957.23 7855294.012 14029712.89 11018081.36 7175922.757 191980.4851 39600.20202 100111.8817 271534.967 217419.8067 3422158.896 3361834.735 3007742.002 3532567.205 3168165.066
piperidinecarboxylic acid 1020389.86 346248.9986 1843170.639 2265593.056 476710.0931 859428.4597 1095313.904 1220045.414 1844117.881 1043157.282 3133583.687 2770905.741 2798854.089 912823.9136 3968509.825 3526612.547 4524077.485 2548874.463 3447625.208 3034587.919 1336223.56 993298.3347 1778963.691 1323775.995 1898843.308 1783543.547 2002315.317 2038163.311 1694248.979 1060834.894 8612603.024 947927.8898 15434970.75 8944937.136 8142704.794 7132561.166 11630818.62 11512928.1 10737534.27 7491076.666 628580.9792 310113.236 56503.63511 423197.0904 478162.6704 4345088.369 4173465.107 3421070.828 3528002.042 4112505.804
Imidazole-4-acetaldehyde 3436862.452 1018928.093 15018170.27 14477233.85 8576964.429 8723041.395 613009.8968 1333450.975 446192.2879 5818773.707 840816.1037 881585.392 1070893.38 1041084.096 14520991.29 1040332.435 3132292.56 650309.469 517657.4588 11972843.52 12486934.93 8320711.682 371517.9604 8975297.171 11663059.74 531583.9311 319668.0644 688584.0261 13394200.94 10276538.07 2136659.642 253072.3528 605348.4848 519613.0659 16671485.58 15516296.74 2004951.862 1194250.125 13654853.86 1062616.018 202502.5934 151827.0802 189034.0725 78316.58702 215849.4599 13279515.6 16809911.14 12213259.36 11094511.74 5458967.304
meprobamate 3659192.584 515824.5706 5052924.361 4598085.978 9294498.972 5825562.175 6255446.924 5404836.614 5380982.247 1239132.505 3057398.069 3167614.934 3855177.736 2498010.035 8626338.084 6984630.588 18005737.6 15507073.79 10192885.3 7904140.545 3101913 2709825.151 3932365.345 2767126.059 1631617.829 2336390.056 5586269.029 4848182.318 7708547.956 7138100.881 3616675.168 2219456.832 4647483.472 3982221.778 2548837.239 2275566.84 3607743.873 4016209.286 3581965.205 3347266.318 72959.77332 55270.61006 67283.94393 35882.1878 94152.89957 4534022.019 4668945.331 3376440.68 2680859.142 4042137.392
Cyclohexanone 3619320.347 405405.1844 5000636.816 4551795.757 9242097.359 5794802.209 6326606.91 5470188.166 5251142.033 1122159.552 2878474.921 3279797.104 3858020.062 2236226.096 7527501.087 6997957.742 18087143.05 15585812.34 10323606.14 8011451.643 2840024.612 2592800.193 4009269.849 2795376.126 1965366.234 2291844.99 5237150.378 4821289.924 7844522.903 6319105.209 3583405.132 2122753.04 4040536.795 3342902.043 2337381.076 2792446.531 3628114.129 2981550.399 3782665.645 3339046.855 49553.156 26315.12296 62710.83608 32505.53972 50355.27133 4481019.307 4858776.212 3316953.87 2564245.548 3706515.327
NP-016455 922386.9298 49223.73072 502420.8878 423903.0297 2676655.979 2233866.973 909200.1285 888279.7964 1019253.683 344144.8572 381259.037 350476.4721 396713.0934 265332.8549 749472.1917 967007.1694 4200877.184 3631716.803 1654347.081 2187028.455 370235.1736 280453.0175 1722489.389 1292057.782 488935.6079 472426.5021 1336175.11 541345.0559 2635878.103 1125655.119 1263907.649 237245.8118 2995473.193 2563069.269 1413251.581 1411729.722 3247954.529 1771298.372 17246736.55 11627969.25 177055.4177 106267.5705 2372143.314 35824.64479 2075430.095 630649.1462 414253.1525 251801.2624 278456.819 704932.7496
D-Raffinose 1063238.288 22445.38529 870410.0392 1008990.37 407655.128 453548.544 679576.5095 543628.0718 1250840.969 433837.7209 1290508.401 829201.126 222400.719 52520.11248 193086.7888 213599.1613 214362.087 140459.847 49918.32293 51563.37922 410630.7104 305905.7913 213271.7759 189452.7873 68808.20525 46585.21328 61935.83251 47880.13239 121139.055 52759.93275 3121863.967 139141.6853 1013618.899 513121.6037 2324666.942 1603057.309 1109487.384 1401821.32 3184579.066 3430601.537 33072.7459 20080.55432 56475.52262 33853.84751 28137.15395 12618047.63 13595110.44 7201486.193 7551474.266 8587162.118
5-[(5-Hydroxytetrahydro-2-furanyl)methyl]-1,3-benzenediol 5568756.969 1248129.008 6595757.08 5247656.091 10737061.67 6543290.132 7320829.213 5980452.904 7861833.473 6847272.944 5823401.316 5005107.354 6051328.025 3429409.336 4152326.493 5782461.644 6969373.228 7399702.284 7909018.054 7368621.368 5556628.183 5808643.217 15831053.54 12964936.83 7075487.36 5120687.393 4234015.472 5044698.727 7263672.945 6028628.887 7607596.522 3633785.902 10880093.84 7580176.813 8907991.292 10960096.32 12637273.48 10361563.34 11220714.85 10354821.15 1771389.918 2301469.66 2131080.987 2251383.254 2546448.231 3259843.486 3338417.195 4212297.657 4228985.351 4001667.669
2-METHYL-L-METHIONINE 1526259.848 511007.4759 10453360.06 8927103.689 1009927.498 548392.0771 3338958.137 2228396.289 6827229.108 3446927.57 5266278.776 4071594.321 4116145.446 1362139.515 15954945.86 6644287.642 3374755.069 2737205.485 2472112.587 1332028.274 2783431.385 2122584.733 4483949.281 3146843.416 9934432.127 6521113.224 14651105.17 13224462.84 2970914.109 2656340.46 3012369.879 1374026.382 15031142.33 8649400.816 5094218.192 3517503.394 14688812.97 8835991.206 6264707.781 3905233.682 67382.64613 64154.72885 58385.19365 54534.91641 44109.03111 6110299.202 6580567.606 5827678.557 6832012.186 4903710.446
N-Nitrosodiethylamine 7333131.843 333707.9137 9721768.874 7923766.872 7001961.087 5909918.615 8774333.566 7469144.062 8166025.411 4443366.155 7213413.709 6661610.748 6874927.463 2742495.482 3598015.456 3558657.394 3609026.275 4237223.596 6811353.928 6956102.962 5627812.304 9392139.313 8644944.793 8003280.53 4814707.526 7321330.575 5653307.945 6822770.834 14890401.84 6800064.883 10551326.96 1437081.037 11462569.22 9107579.631 6327036.651 5873157.923 8994409.213 7390222.923 13146073.5 11598644.33 63731.93772 30583.79485 63803.52035 33326.94758 38235.35748 13201696.55 13728574.82 10904642.74 6127215.693 11537443.94
S-3-oxodecanoyl cysteamine 2283957.142 79762.96918 2716864.869 2578508.634 1268053.102 941896.9723 2070442.957 1861303.313 3486493.303 4000189.184 1967984.713 1523327.331 2409693.268 728324.0706 2731552.405 1949959.808 1075923.722 1023600.545 1743960.107 1433266.382 2158517.323 1458167.34 1958073.046 1667635.253 2332068.566 2292430.42 2031652.091 1556411.109 1719791.397 1848392.98 14374958.59 1741187.651 8360259.64 4855250.112 7933492.319 6426200.321 6538036.036 5492127.952 10038315.94 8432489.009 149823.3059 100630.3287 162187.9561 129565.9405 59779.53099 1753472.39 1887348.683 1202570.424 1121130.849 1066130.151
(2S,8R)-2-Amino-8-hydroxydecanoic acid 1240544.953 50822.61198 2248039.513 2232894.98 1878773.812 1252372.336 1563498.215 1425977.661 2271368.818 272616.0871 1864877.262 1525989.653 1760985.349 717970.5666 2021327.067 1940359.853 2271862.728 1688760.03 3572705.294 2105806.331 1571772.508 1168442.722 1376233.163 1068272.64 1783318.052 1354144.897 3756657.408 3402148.434 2271227.561 638398.005 7873804.469 704667.6971 13972751.36 8825940.557 4068621.709 2437503.354 15083955.42 8786278.576 7135276.45 5425311.652 61480.74168 60534.57879 69691.19423 43678.36614 50244.34276 1519211.942 1495219.788 1140658.327 1155787.001 1371963.437
N,N'-Diphenylguanidine 1150611.767 44059.65503 4729051.181 4387264.818 4282324.457 3139759.514 5706584.734 4823603.829 4211282.584 1978522.898 3313927.227 2518709.559 5724856.744 2577762.61 3356948.444 2764663.935 2161975.832 1930713.885 1592520.585 1823899.756 2803932.592 1994929.56 2849276.839 2147481.53 2615295.432 2266544.096 5646204.096 4151126.554 960660.8443 495490.7176 11136458.93 1728608.171 3018031.958 2515393.575 14948936.2 10899655.54 8413212.269 6279942.662 10033760.17 7610786.161 37240.7637 28851.94575 38586.27923 29899.64156 26826.52688 640835.5858 672421.1783 447965.9445 359581.1667 455398.5677
NP-019722 2339179.624 110585.7984 1123441.316 1854088.684 1628811.144 1534874.049 2152759.954 1595448.434 2271891.114 496387.75 1360884.397 1038164.954 2202630.567 218145.6218 2619166.866 3015550.137 7029440.328 7325319.481 5855138.141 6175998.683 1054714.362 747422.7039 902866.6062 367214.9043 526816.6719 1101740.755 2005069.416 1770469.761 1622521.882 328086.9888 11385110.79 532115.6701 9415889.104 6162800.626 5983131.594 4395833.301 9499163.718 6794168.63 12987916.61 8295419.124 44819.13215 24117.22622 58049.56575 30772.89523 36228.76688 4693325.458 4080835.807 4022351.486 3492512.932 5453063.625
Heptadec-1,7,9-trien-11,13,15-triyne 1603885.138 35009.2954 6921487.364 6102467.174 1596018.023 928209.5661 2714989.408 1940351.033 3012827.386 2440253.382 2537331.756 2436844.634 2324338.065 997606.7382 14282500.82 7446238.344 2155892.854 1686980.732 2056073.536 1537481.409 1672003.721 1108710.587 2252681.382 1384448.639 1874937.864 1444785.654 5696100.648 4445974.361 2127671.096 1582022.937 3638640.078 1113600.977 6661448.101 5365565.194 2403089.425 2074608.616 3451504.287 2740314.001 3423574.67 2740763.837 47697.42061 42277.68091 107313.5204 81266.27279 78514.18339 807481.4228 633919.0582 422404.8907 294294.817 809169.7036
7,8-Dihydroxy-3,5,7-trimethyl-7,8-dihydro-6H-isochromen-6-one 3982200.621 943774.9064 5155451.632 4763186.351 5858215.748 4663368.169 4916340.74 4535628.028 7690948.569 5183612.43 5231956.903 4158484.313 5542215.392 1981729.837 5388658.603 4960314.527 6520358.309 5128683.293 5213869.36 4763797.134 5138292.644 4337503.01 7357358.083 2405831.217 8245699.905 5428572.214 5357123.751 3810312.278 4471157.856 3687698.133 13038705.31 2746010.716 10635629.9 7754726.85 13786975.76 9037166.489 11959584.76 9258390.363 12944945.5 10260953.63 997371.4083 666036.9396 355240.1595 1388678.254 367104.7734 1978372.896 1991276.937 1683807.224 1433673.031 1744165.046
5-Hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one 6238901.064 751772.3693 6616705.099 5743271.454 6884955.83 5525601.604 5102866.976 5584651.093 5271436.707 4374378.215 6496263.278 6097712.275 6622380.632 3097390.36 7459030.233 389383.9502 6941555.736 5742405.049 4170276.887 3337555.122 8213140.272 4927692.018 7707260.872 5168259.684 7314664.174 4537688.732 8466958.557 5559794.439 4033983.363 3755712.84 12012698.35 1077296.683 7258821.023 5784875.804 12215248.86 8469200.422 14140566.29 10448562.26 10962126.11 8921710.383 6684702.614 6009530.733 6076060.094 6203100.036 221710.6603 11091834.82 10226002.2 8271411.327 9891137.038 10112046.75
3,4,5-Trimethoxyphenyl acetate 1059918.976 73224.70165 1756855.515 1589365.205 2723603.104 977105.858 3602183.489 4902246.736 11293341.17 9514968 956439.4578 780491.8756 1669499.02 554399.3481 1688308.589 1675298.347 3378778.142 3409226.931 7890259.566 4662984.775 1757737.417 1320466.708 12924482.36 7731838.206 1981807.459 883762.0335 2052430.91 1171565.329 6590350.514 4318659.034 2257365.216 77132.17036 8492865.226 355629.9754 4540627.22 3414151.406 5744333.163 2786201.146 5908888.477 8626395.032 136117.9951 32808.83732 297536.7103 57248.82312 74778.32969 562070.9931 1662235.98 599504.492 534271.7389 587888.5074
N-Acetylleucylleucine 955649.1353 66997.98129 1290207.996 1472324.351 4051187.019 2356562.673 2755811.501 1602197.317 3387715.519 1102391.959 1210030.771 1008987.177 2881556.158 570188.9987 1377466.935 885523.2073 2135325.611 2295042.661 2102332.317 1964209.139 1207884.168 633260.0107 2207080.146 1203439.76 1520710.768 1021438.342 2205458.445 1689970.936 3932745.107 2515435.604 10838025.37 1197724.229 7442156.652 4521875.869 8890392.278 6675804.971 11608745.95 10058718.69 13582647.22 10837699.47 65777.97615 40192.24862 70171.56517 39185.26219 36050.07938 1674598.052 1810510.352 828006.2595 971827.5297 1118201.106
2595 3418552.209 433371.9344 4091172.122 3490057.896 4746241.401 3640388.156 2730382.962 2931415.138 5257101.438 4150071.401 10678664.18 8622854.552 4622257.575 1860549.159 9569290.732 7958372.227 4456150.461 3551075.917 6532763.782 4789344.721 4640612.15 3077463.838 5986354.396 3242280.16 4071853.379 3183573.771 4865784.743 3718679.806 2515017.369 2590679.165 3918995.174 900024.9387 6179923.767 4165556.698 5784823.298 4928820.06 13580134.58 10872207.41 3471435.706 2605891.199 2832198.956 2337158.169 2486468.852 2698866.918 2599577.777 4377649.242 4584458.195 4387657.379 4802062.559 3973884.688
Citroflex A-4 741916.2151 306454.1824 426275.7595 316141.3518 474372.4193 588831.1662 554978.5841 439126.1435 422666.9915 233459.587 13014726.46 10354427.97 561728.5196 465435.8214 974799.5669 1093219.895 458523.2659 478530.213 309321.7373 1055356.698 338711.3973 410028.511 789383.7344 297340.9594 382806.9865 421150.235 551125.7906 619289.4319 342017.8847 261273.9905 390853.3118 253511.412 509148.224 737071.2687 643628.3221 730432.0895 5491632.156 4183637.703 1421064.751 279923.4786 1652391.394 232689.9885 1205079.278 1337724.275 1400290.211 940445.061 812974.6206 496606.0196 584781.1222 776319.6812
(2Z,4E)-2,4-Hexadienedial 4411955.934 939639.7395 4799617.544 4021757.106 5724425.919 6420330.497 4111743.314 3209373.297 5065357.698 3935493.687 4626090.867 4178599.891 5384297.696 2968145.407 4836451.317 4666208.839 4754984.312 5942698.507 4087511.792 3384435.588 5755588.709 4077843.661 13751170.21 12369738.64 5320377.492 5386585.667 5330438.789 5396965.133 3227975.405 3375560.526 4502559.079 959728.8421 5759854.077 2782625.143 2367471.94 9483912.182 6699101.766 5784638.131 2604508.777 2630216.028 4792706.158 4254133.447 3697182.619 4559616.552 4167279.262 4489716.861 4361742.57 4054074.555 4780069.432 4316199.754
Basic Violet 1 4254821.83 65712.3464 4309130.97 4147835.801 6570614.645 4079032.617 816296.156 1120342.18 2537430.918 920574.9968 19036647.68 18685700.4 2074493.871 465657.4404 1453651.302 411310.6556 2826064.184 1633046.033 11698106.9 3977064.07 2438543.16 344028.684 2208094.905 548814.514 1930196.438 266754.0611 3555173.744 1948382.181 139610.2578 756856.3494 305879.6474 121832.3512 633492.8805 199392.381 216286.1782 181972.4807 818978.8743 260495.1667 797666.1795 188498.313 59218.5325 85927.34072 115321.8889 78371.31699 105768.5919 511480.3183 581784.3417 1072877.239 589520.0235 327053.9311
(3-Phenyl-2-oxiranyl)methyl hydrogen sulfate 681904.7595 90039.82671 2884515.637 2437657.603 840678.8637 618275.1712 1977499.277 1898110.381 1953217.929 389008.177 1651702.917 1410997.679 3164531.592 1240749.992 2380745.234 1438701.226 801477.8544 616348.0284 954088.8735 608040.6713 1322299.697 763822.1482 3041899.716 2378761.898 3898651.588 2261039.127 4463254.615 2978591.351 868403.7059 942312.5466 3228358.335 665458.0124 12325905.95 9613775.171 5645359.361 3261460.262 10324462.69 8448589.607 13203724.13 10499453.59 59931.55307 41487.75043 58957.16576 54460.67297 61916.58077 1236859.54 1211986.534 1019633.498 1024321.352 1073928.44
3-Amino-2,7-dihydroxy-8-methyl-4H-chromen-4-one 1009908.398 58208.20258 1945108.589 1926185.538 5843363.3 4169951.163 3702399.815 2631968.188 3565584.264 2890967.833 2085210.787 1907695.056 3486850.289 874358.2977 2189308.93 1847304.976 7820942.901 5710105.644 2397995.871 1827761.814 1963878.446 1094117.612 2033772.013 1685369.759 2000881.011 1348635.929 2022355.303 948752.2755 3358750.634 2438919.018 7618477.544 1204997.737 12083474.95 6592661.524 11665465.27 6537460.191 8641904.706 6408388.584 8445362.452 5224796.919 58634.25474 35671.25756 71569.40181 44083.85539 42909.4275 1329735.823 1490598.314 1308061.153 871750.13 1161895.598
NP-014287 4036778.863 725700.2411 3238582.59 2606317.372 7641554.629 5553677.215 6131970.389 5164367.114 6649863.053 4672819.411 3074502.075 2579151.208 4953490.579 1969966.095 3688525.06 3491093.79 6168801.393 4575981.179 5728792.993 4756237.849 4220109.61 2352320.772 5349442.511 3356674.743 7088055.918 4603527.347 3889687.709 3703278.908 4969769.164 4375324.642 6691309.495 2429844.582 2876685.473 2307509.083 12576929.09 10905021.61 5469365.136 4498862.297 6672237.257 5706531.566 1349942.238 1563413.299 1038223.043 1416604.566 1621882.204 2993013.438 2920685.344 2959379.565 3104745.133 3090878.789
N-Methylisopelletierine 5928673.195 512410.374 1868957.661 4896217.19 5260106.19 4770381.026 3212745.957 3429048.223 5970589.762 171494.3275 616461.485 4898683.758 4049583.098 2854200.403 3302853.048 3527220.636 3550009.964 3564077.032 4914693.007 4184430.659 8918428.5 7162403.641 12881576.13 4344702.807 8466687.206 4817089.117 3700189.125 3947745.885 4694365.503 3746469.186 3513245.983 1047877.468 7044378.124 5998048.368 7792842.909 7694920.6 4588905.241 3052395.909 1181001.838 1829602.6 5092433.75 6356534.907 3895826.119 5552146.562 898529.8594 4530487.928 3563705.707 3254579.949 2911230.229 5046398.329
Oxindole 990664.8428 64107.58407 1639101.922 1251538.839 11062859.34 6220296.56 5945773.712 4923308.049 6988923.384 859699.8724 2589519.234 2016238.826 7851708.141 3350041.767 4489861.044 2825423.015 8041196.986 5770776.658 4982939.009 3236531.151 4563568.48 3333427.691 10941783.02 5373759.589 5868578.012 6090165.177 11872153.52 8437488.614 5952671.405 3849489.138 5227556.377 455529.2162 6523745.376 4968007.989 3462845.365 2522157.747 7990114.003 6139361.682 10258242 6080105.749 61158.81011 53608.6029 35305.87621 46384.41814 42710.01473 2814454.19 3013641.262 4921933.175 4779305.924 5446775.058
(-)-Lupinine 1130575.658 92453.12846 844278.8459 1190955.122 856559.437 720851.1065 757147.023 949508.1644 3302900.259 1921558.675 9459941.969 8928616.647 1276710.9 422998.7358 7464094.804 5063897.356 916302.7876 1565047.744 3828730.233 3214338.72 597676.5172 929052.5379 925807.3828 938958.0258 1803244.445 970291.92 968453.0517 1157717.049 749305.2023 338538.0219 1245236.366 455569.985 4609007.719 3087919.417 3794113.214 3421418.758 11971513.96 8041492.585 1287426.783 1534249.265 397483.8945 689215.1295 603954.8468 667282.2956 705762.6085 1908855.706 1855380.546 2090956.797 2538588.201 2226014.645
(+/-)-Coniine 9493568.977 950906.4468 4240234.312 4732686.091 8649683.488 7039819.724 3385815.474 3302175.849 11587631.35 1602962.969 7532242.292 7124263.966 3276196.04 1764881.908 4363348.581 3964726.021 11146186.31 8322550.356 12581595.48 9886774.308 8369120.759 5897381.97 3613761.338 2523774.5 2746376.149 2704231.826 3098672.244 3531635.79 8365834.924 6252636.22 5528894.563 1967490.164 8383678.629 5754802.834 3930633.161 3880012.612 5635637.144 5557136.331 1932846.085 1926435.476 266810.0162 2600688.68 4490255.978 2926436.834 34496.09198 1601025.897 1447946.9 1240636.253 1521121.597 1581999.324
N~2~-Acetyl-L-ornithine 348831.1438 56144.80534 1376599.424 1232761.66 1470964.717 869060.4797 1264485.442 876165.3178 922153.9126 108316.8213 850255.4823 540895.4257 2432263.087 1447794.189 5485961.028 5354568.955 2802166.473 2482940.976 1755277.774 1475622.937 1143118.912 806531.8512 2944017.836 1988493.591 1072938.686 920444.3973 2818254.914 1681880.606 1552252.003 508213.0089 2896410.062 608147.7801 7763682.85 4444307.576 1508592.279 1323254.52 3822801.117 3109689.88 10372441.93 6767805.253 39283.38622 46859.49924 35395.36034 44429.93949 39893.28918 684680.1981 784513.6957 1264315.501 1207343.219 1244164.984
N-Acetyl-L-cysteine 101689.2605 64027.02957 238026.211 111069.8559 350690.6465 355486.8048 1891362.752 446210.366 509371.4943 769587.2779 271586.405 105809.7589 576152.4849 252245.4871 236230.5125 203476.9129 295505.4518 305904.3299 800247.7364 794282.2472 146661.2028 497644.996 1136443.546 1200481.506 673033.8477 697557.0368 526043.0793 399569.3598 495870.607 376680.1458 1065282.812 307681.3787 1216704.277 670118.7395 1745356.302 489727.2482 2065428.47 1959922.063 15856934.37 15383563.26 64726.31663 33068.96125 82512.44272 41960.65589 50952.98879 1802937.287 2696061.263 1961076.475 1195194.617 961170.9467
1780537 232126.6457 283583.3518 4196749.338 4272448.989 6067927.347 171584.135 6817913.232 3796420.763 5638988.081 4699047.49 2766568.846 2776028.379 4498431.588 2402824.965 3268059.988 1686796.697 3298210.165 3664312.193 3541916.121 2890269.647 2869011.89 2414962.206 5095287.562 4527383.329 5268646.452 4873939.232 5195229.546 4813874.678 2578836.37 3481751.999 5975007.26 1632557.664 5920580.138 5442178.447 9227978.827 8333748.486 8749569.274 12550986.67 13588174.54 12442035.43 187489.5334 200799.6003 292435.0281 169745.4422 79506.39208 1556076.367 1715316.719 1976160.041 1380332.759 1751826.517
Phenylisocyanate 1903498.552 60174.8944 2870735.132 2567381.671 2984208.3 2816497.025 3238441.845 3164249.564 1623015.887 569077.2161 3506226.925 2851587.185 5446174.78 3753207.521 1862869.198 2002638.381 8088332.818 6938718.57 1123932.43 1066923.534 420123.227 357915.1035 3202941.779 2631584.004 750985.602 1072192.993 4950853.864 4502008.839 3993002.822 173047.5467 11843915.17 587777.0142 7999145.323 4186957.788 2335103.22 649179.7314 4588028.936 3053997.47 7248476.729 4178130.897 42700.45719 43071.63905 41436.47502 43505.81916 40177.78705 2462690.052 2168054.328 1893824.226 1658987.668 2425035.276
Dolichotheline 2767116.739 451357.4477 8315768.172 7742356.773 1994019.85 1417758.378 3806985.611 3296986.76 6087555.842 3707226.547 3380756.464 2468782.764 2759269.982 1446050.562 3205535.275 3070210.482 1248319.871 950357.1429 1000040.873 1051904.029 2306065.973 1164039.237 5067759.426 3311137.602 2968782.507 2092465.822 7770475.076 6406823.579 3176284.735 1625751.594 673146.5012 181720.2228 2767631.745 2120092.043 1330427.475 472168.4507 9964120.135 7492320.652 12669611.94 9439802.364 65619.27315 103827.3165 71062.8589 67326.58963 68134.96889 1834924.162 1870466.958 1793950.781 1661446.69 1767017.848
PEG n14 2103037.466 44710.72098 1866295.856 1322387.375 1533728.46 1031617.471 1366618.539 987253.9146 1754715.164 612096.4923 1955380.592 1812933.656 1364102.596 277576.0519 1693160.339 782740.2111 780076.5858 756648.9618 858514.9455 531355.2647 1973351.195 936150.0636 1762197.119 1140992.204 1517699.041 1390123.337 2170227.587 1687919.568 470978.2753 141660.2454 9171774.779 861865.5681 5739921.209 3057527.695 7986647.297 5279430.514 8468848.741 6747709.105 8548028.382 5293277.672 215391.7908 218596.0189 293699.4639 190378.1549 203486.2834 1322547.536 1546103.452 1040566.529 628071.0049 963398.2502
loganate 4414300.83 146194.217 6776412.072 6305317.816 2769813.22 2364307.597 8940151.953 7381256.547 7737441.708 241951.8159 2955692.312 1993243.918 2598909.412 719332.6763 2945632.585 2643917.982 4174578.504 3593582.992 4617418.429 3258578.811 4498623.845 2612278.172 6828675.515 4083841.353 2535880.592 2963322.5 11084986.05 8114668.283 3032135.373 1730113.899 5823108.547 472173.7149 3360556.271 2378492.514 1255574.085 754694.0047 2758868.361 1882622.201 1923091.596 1550692.277 36307.82397 28503.80522 37800.35616 32979.36424 33559.0221 6167459.294 6243715.014 5767413.885 3610137.435 5674936.977
N-Nonanoylglycine 760744.583 549983.8896 1757150.616 1411570.49 8506973.912 5595678.498 3520890.164 3783184.856 7745646.883 3850657.783 3643288.519 3368075.943 4019458.993 1810237.26 3365200.438 2661445.686 6212438.711 6846179.717 13844189.15 3417367.127 1298465.136 494213.9701 1004837.474 1788548.617 6955862.927 3278585.334 4060057.603 2934922.452 4827265.171 3960435.881 1958712.59 594538.62 1432992.8 1589060.357 1830105.869 2973914.161 4911485.024 3481314.259 6664553.36 5579513.895 1259446.362 148116.4733 1727660.738 593695.7171 928087.8204 1987056.399 2040679.318 3187063.493 2011795.736 2759018.453
CYCLO(-SER-TYR) 955305.3691 187507.7533 1993262.106 1607636.903 980225.3544 697167.3331 1179883.057 1138084.31 1131470.905 880389.3432 1491286.397 1403279.009 1807597.822 878272.652 1613887.55 1581000.717 827778.0538 739770.4406 1389547.274 924260.3088 682969.339 511550.8293 2435353.733 1224111.969 1022383.9 1626992.441 2526760.607 2793473.618 1355410.323 1115360.915 3360154.91 391956.6433 1967442.959 1694678.217 9158564.131 8666340.879 9984864.238 8851125.592 13136065.51 9015791.32 51443.71306 33547.66464 62393.83709 37432.35951 53014.75002 1627361.539 1567574.355 655970.5001 1331756.083 1049543.402
1,2-Dihydro-1,2-phenanthrenediol 1376279.328 71424.50052 633428.4857 461396.8622 1265795.749 1053478.356 1085459.219 961017.3138 1444190.245 902956.7341 369444.0326 313463.6542 858979.8942 181961.8335 689876.6385 355615.8525 550278.4109 450747.1449 1133033.856 1185141.91 2613489.531 1722816.2 668009.4099 356553.7041 819694.8591 491835.023 3346729.567 2615887.908 995050.4122 341547.3168 1391726.628 157953.6583 333102.6048 391609.7996 907646.3623 926077.4049 12202574.07 10344805.2 4841026.041 3343097.126 269740.2553 175834.1972 333579.3515 188124.4583 190407.6431 542417.059 613417.3231 651435.129 838172.7022 430728.0691
Aprobarbital 1844432.798 256332.86 2750693.88 2686977.995 4693303.557 3374883.621 2785655.981 2588307.843 3024866.043 1811631.499 2074758.438 2048227.084 2615883.212 1109062.412 4119099.21 2711942.535 6355779.568 5137004.968 3540733.225 2793987.429 2637864.106 1598164.413 3262171.246 1705284.097 2301539.967 1844094.359 4076414.273 2391372.706 3909391.886 2883687.855 5640099.551 1207684.77 10044648.56 6987425.606 3664562.037 2934194.581 8667306.089 7535968.141 9689714.42 5670934.416 378800.8601 259811.4411 449745.3931 293442.0093 120823.5232 1799415.313 1728395.534 1740375.769 1773415.176 1868596.76
cis-4-Hydroxy-D-proline 389252.8439 99984.6952 1469885.456 2236590.219 200135.8577 42847.5368 589607.2736 437520.8678 554738.3634 166922.3377 1008173.107 864187.3848 312963.4686 82705.37771 590099.8787 459603.882 328239.0373 183187.0223 359075.2293 346898.6853 88363.78085 41356.45188 310785.9357 242453.9877 433942.8197 49046.51688 727344.5543 774821.7755 113324.1946 507629.7164 3452512.4 58810.53608 775704.7102 883896.1984 1152241.049 786827.2057 3701287.42 2710675.303 2197881.452 1869039.283 31234.16685 22272.19956 154731.1624 24308.47939 132344.4084 8945352.089 10117949.63 5307510.485 3102979.408 5170767.045
1-Methyl-4-(1-methyl-2-propenyl)-benzene 2659716.383 233241.9419 2729631.515 2202611.091 3036075.768 3004003.951 1887924.093 1469352.988 3629280.661 2786214.731 7651839.208 6191710.625 2673635.893 1389442.507 6495226.817 4298811.234 3275294.939 2229221.587 4161977.028 2917443.667 2736577.503 1848323.058 4138120.782 2467406.563 2809856.387 1315142.998 3434205.879 1814629.479 1762649.016 1117694.282 2806115.136 550734.9144 4441344.16 2733622.65 5089085.185 3007270.852 10688488.05 6671050.01 2365054.458 2021719.434 1690429.535 1681750.317 1643829.556 2040623.134 1825949.299 2671355.748 2600354.639 2726176.241 3119943.052 2862241.667
Benzylideneacetone 1438954.385 223093.6422 1276815.365 919229.2384 9683643.198 7555011.076 1793862.206 2081071.774 2396111.506 486528.1511 4246183.179 3035861.169 2208365.635 456700.9771 1762860.013 997897.9628 2641010.698 1474518.57 2557062.558 461724.9829 2029470.686 1034625.732 2255851.755 2618360.191 1936355.437 1153700.36 1482266.705 1803101.84 1806897.66 384785.3295 776428.0873 115285.8551 2284134.918 1450225.052 1589848.639 3898495.338 2491109.734 2406625.728 1401919.826 839694.764 1535246.872 913210.3115 1637424.875 1028181.724 1166319.447 1392434.252 1616191.337 1458189.58 1074609.588 1157374.426
Cyclo(leucylprolyl) 3270607.335 660408.9519 957452.5406 794539.9589 4097566.024 2307321.379 6279674.931 4759441.593 6469031.348 2855526.638 3272334.923 2963479.287 4619405.926 2401271.498 2217129.792 1985970.416 1611370.505 1433439.132 1688140.488 1970926.529 3239763.886 2648049.348 3608092.224 2851736.966 3425407.267 2303996.181 1725900.781 1576962.383 3706711.679 2741652.282 4068300.409 1467221.471 5621975.014 4130799.52 7056281.309 5062404.625 3350916.872 2966276.093 12286633.97 10082859.99 748599.2539 42586.17896 788500.0464 567130.659 640830.9243 2064089.806 2148089.109 2473352.915 1457050.18 2372032.016
Cadaverine 3959255.175 57514.56757 3795278.381 1919878.039 4735412.738 1572548.375 3292425.759 2436906.464 5078266.449 978100.3333 3256338.483 4272093.665 1335378.371 453464.9225 1769928.377 1292950.817 3340281.652 2815640.867 4191467.22 2497317.791 4671093.139 2385426.284 2186338.842 1213360.381 2726472.86 1172324.819 3114517.172 1796781.795 4974872.284 2135662.597 2862798.22 315133.2231 6676734.162 3768935.345 2085588.761 1639491.079 6346034.281 3857681.578 4852538.902 3374362.576 43160.56086 233130.592 44997.5628 313070.5513 365133.2848 8996822.511 9819724.923 10288084.06 5323367.957 8693630.937
Pilocarpine 2339860.355 231638.0135 1755065.597 1374778.571 4192388.079 2445036.691 3657279.809 3988789.706 10260816.74 901196.6349 6270511.439 6148815.117 4057588.365 1156190.776 1961664.448 2212338.28 1723831.767 1440903.75 3315439.638 2261950.554 3221556.823 1579668.782 2843820.393 1250530.561 3409868.77 2742401.009 1520602.454 1491067.755 4598934.634 2090954.293 5184278.918 424494.3501 5724737.638 4009372.671 11379675.21 7651114.298 1798844.882 702798.1701 11353361.48 5349511.699 66973.84104 35455.63438 253959.9568 37862.66976 147632.8655 1991857.002 2081201.039 1297709.78 1249380.519 1766041.992
6627 2147812.2 133502.2038 2256474.138 2086131.071 3437585.871 2297884.624 4183682.195 3940781.164 3666664.021 1503712.05 2845534.288 3273522.541 3296292.03 1218394.926 2421988.484 1869863.036 3022782.64 2517312.225 2576468.943 1939959.592 3622202.142 1806933.742 2812425.035 2151061.318 2191891.305 1554375.384 2006628.039 1485419.166 2514736.455 2729060.943 9810465.661 1758953.212 6513511.325 6536991.487 6809809.371 10182359.97 6888672.639 4954386.466 4833621.096 5418022.596 55988.26153 61494.76054 51526.08426 46201.15509 38855.99595 668471.1762 652159.9487 570683.6865 629421.0125 608022.0655
Avenalumic acid 1209872.462 93212.44009 1273171.84 1020410.295 1829504.036 1360930.34 3047138.165 2171066.214 1778984.04 1262637.44 1634001.419 1529302.767 1793893.576 809179.7802 1749183.922 1375274.848 1365285.042 1296183.895 1326162.139 954954.0332 1658170.425 879088.9102 1998285.313 1288546.897 1517824.753 624934.0468 1299180.813 858260.2721 1469118.3 763096.5336 5051438.867 939591.6517 4312342.734 3174702.808 9556853.033 7151548.963 3124461.442 2469576.015 5343000.421 4431431.22 247806.159 487697.5793 282002.203 232663.3048 182144.0484 1451249.191 1366636.75 1311252.478 1076612.764 1497290.862
N-Acetyl-D-quinovosamine 1752238.386 139334.6032 1532544.502 1218417.3 1690241.916 786904.6074 2081107.703 1830980.388 2879261.425 1302189.507 2073164.856 1660239.321 2359839.189 1218770.727 3383510.823 2550421.964 2015197.673 1684010.294 2768160.428 2318636.675 2410990.825 2340618.588 2586335.853 1648243.299 2808089.74 2072693.03 2737164.196 2395107.929 2715087.593 1804639.624 5963510.197 1527599.912 5303659.422 3933948.989 7292229.261 5490453.62 9606034.054 7540809.389 8596357.014 6793520.384 103082.0156 41364.49604 67045.83148 34528.25359 55157.83138 1670097.447 1409425.272 982429.8856 1135087.333 1634340.641
Pt 2103835.598 97823.2804 1237768.064 573662.8131 8567963.009 5001901.514 1628016.275 795808.4904 843540.097 4069158.454 646218.9046 902180.3594 521042.7332 363119.3553 694085.3029 342682.0956 4602472.666 3956437.625 4595596.705 3182890.744 3338807.534 1966093.289 541031.3632 388405.8347 567509.8301 759804.3559 455480.2373 369084.3926 5680386.016 6838847.646 4644069.75 4100470.657 7292600.394 4192311.067 816354.7285 654900.0263 733644.8623 2094252.133 739163.6526 1135612.876 47037.44208 131704.7092 125534.8377 198732.5619 162721.124 2398624.931 2062280.57 1827485.215 1521360.678 2124252.433
N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-oxiranecarboxamide 1106640.73 104589.1399 1547122.604 1782072.59 4250217.651 2626252 2117792.043 1788092.347 1455304.899 1209037.772 1219915.091 1237150.289 2726015.336 1169192.225 835510.3558 848041.2378 3262055.546 2634237.138 1593327.153 1063132.756 1286989.448 530317.46 2196686.953 1357423.896 1247704.354 972992.8853 1890856.311 1823834.133 2845627.626 2114279.348 4439962.94 559492.7152 7604116.873 5127074.173 3858002.386 2986672.187 8410344.588 5626503.469 9525496.852 6120846.8 86439.70441 68565.49118 125162.6567 66042.88186 65710.00232 1380332.364 1498716.808 1047137.002 1059240.904 888052.9072
Gly-l-pro 7269685.914 1015935.02 9830076.535 9107576.496 3928494.86 3684324.984 576021.7478 644533.5828 778807.1589 740347.4871 6988377.823 6570659.975 7085184.141 3828072.322 8634716.515 8513492.067 5639611.707 5405107.757 493200.2689 325404.6594 5639015.007 4287962.835 4629398.726 4380659.207 4633937.225 3882737.272 7824527.584 6369495.102 669165.4926 391974.3379 8642391.059 1899518.75 6129291.638 4631233.149 7520125.386 2314882.671 5921782.029 4967703.664 800796.5337 493231.2985 57559.98883 76068.46474 50264.00578 78463.01971 65798.55222 6968285.826 6343499.74 5211469.118 5917648.86 5867406.955
butalbital 5262660.682 542937.993 4232908.002 7869629.212 5504101.614 6424357.474 5184134.609 6414915.98 7133247.34 5346827.161 5311504.17 6427389.26 7156572.643 4555819.584 1079415.585 5473394.944 5989620.043 6588235.121 5652618.754 5023284.25 6943335.204 5858045.989 8962413.849 6675008.188 7051712.674 4448106.544 7379057.713 7064723.952 5448154.388 3900824.073 4472343.87 5289956.032 4714151.27 5704671.532 5060233.909 4842698.943 3904005.691 6624941.822 5863061.738 5467794.025 48101.98344 69431.32979 44667.4768 59261.05282 41009.83013 7834113.437 7820878.128 8073105.223 6750800.693 7984925.888
Sulfurol 3825838.881 148123.2713 5890742.437 5865337.505 6067154.973 3872258.138 4282575.967 3362498.717 6546633.181 4249183.631 1965898.661 1673431.991 881805.9919 386002.4649 1048548.622 984519.8196 1029624.439 835516.018 2580370.472 2224030.545 3624692.351 1768688.748 4618180.576 4687199.784 5218009.157 5083215.427 8043824.67 6405307.28 10222261.25 4182953.807 2899648.768 172886.5376 983669.7773 810113.2077 1637750.212 1346957.842 3446651.522 2479780.621 3143319.139 2806304.098 61343.83929 26730.25708 89007.47136 33576.3683 43045.11261 3762967.441 4208524.417 4696654.484 3041956.956 4112012.578
Pro-Pro 1903402.372 44971.62684 1810337.019 1590020.257 4413379.573 2769929.385 3435002.434 2181795.757 2586842.336 189045.8757 1853465.31 2177301.361 4898141.784 1297910.334 402823.7265 543054.5202 6689500.165 4764298.603 1976033.842 1503218.126 828415.7305 252827.931 4458570.572 2173817.071 8225085.689 3454378.402 538486.9938 620997.0299 1797638.84 870590.9917 902618.979 146545.9094 1036118.661 344921.078 1658450.08 990530.0432 724596.8793 444558.0383 1367029.806 911513.0831 92311.35738 92874.9224 83980.7737 36644.54301 34040.92554 741481.8833 881149.1061 1054138.241 651105.5677 773084.9159
3-Methyl-4-phenyl-2-butanone 1733751.936 192470.7524 2464483.511 2443386.066 2698740.927 2080439.446 3171664.373 1750983.804 4563973.739 1823497.859 3071732.199 2964698.801 3604890.793 1366801.731 2470576.849 2365552.346 2728343.348 2282734.55 3928814.4 3429820.885 3169092.086 1781797.117 3736468.018 1079438.747 2382764.645 652149.2889 2848401.018 248504.5313 2013715.862 1182742.16 6934121.506 306155.5863 6135584.445 3548346.249 6311721.177 4246422.254 5465224.749 6176632.543 7738651.115 6870788.956 266337.5593 130261.1241 106907.5441 153527.7595 79218.34252 1413221.947 388142.5988 1496923.566 1320842.962 1470846.558
N-Pentacosanoylglycine 6250410.953 166462.5628 4712620.914 3582489.324 7541006.065 6716221 4453687.644 4457194 3589571.674 220875.4806 1508140.366 1722641.752 2835777.146 184585.3272 2558044.872 1760006.537 2276005.798 2085314.484 392118.06 386382.6367 6282875.695 7018949.621 6656847.113 5960810.918 7543118.376 5778556.182 7109644.35 4256888.944 2911419.866 2080164.725 2192688.112 165032.2631 2333308.819 1719011.405 2096050.877 1168036.377 1558417.987 964553.4263 328318.9168 202541.1375 2451147.485 3080369.116 2432206.975 3011778.377 177735.5045 1007565.432 237866.907 1900851.498 1932146.154 1083044.874
Valpromide 7642055.046 643189.1129 2817210.845 2895574.107 7418830.329 6528300.982 1364566.989 1605467.217 4437862.756 2937162.375 8318884.489 7091812.193 2380789.921 1089501.215 1250624.855 1205050.229 5432276.3 4454431.497 3969895.887 3636738.989 8004587.939 4753815.037 3855249.825 2637367.553 3196280.885 2774834.052 1662841.516 1971459.18 4771173.819 2707693.122 6591460.352 1854665.329 4746644.818 4308328.921 3071894.173 2905295.089 4185966.624 4042431.388 2806292.007 1989183.853 56189.25466 130276.7755 44127.33326 650159.7315 624222.6122 5625002.437 5448338.774 4840844.923 3742198.778 4495213.231
Leu-Leu 267583.0438 58823.70749 722653.5816 301913.5347 296386.3233 1529344.631 1475955.922 223949.298 1820629.062 1117436.876 311678.3921 319026.9207 301985.0552 814055.5129 1397518.008 1514158.344 1019880.132 867046.9333 1312110.549 1023882.949 1983748.079 1233757.017 1954642.933 1288264.43 1721046.073 1626243.633 1479031.524 1304274.405 154384.5869 166630.4484 625279.8182 478637.5155 4456548.377 3436183.99 6740147.97 5777198.498 1799443.76 1664535.022 3297960.738 2210240.905 50558.45222 36052.5732 80768.2476 40138.71965 54891.86042 4140587.372 4853895.415 5683573.279 4375224.481 4224260.539
2930 1887810.507 339094.7885 1280928.794 918877.5775 2244161.824 3388621.934 1469541.658 1746065.394 2101115.444 1900188.335 1345589.954 1118345.025 2578751.679 445295.3347 1653016.431 776185.4851 5819957.441 3976515.343 2910763.768 1190121.282 1800618.456 2032562.883 2198820.923 2446054.886 991075.695 2582453.431 3549723.741 2509862.961 3160916.137 863407.5332 2868202.809 1016023.621 5515970.19 5697133.754 6441392.458 1898986.837 1959473.052 2514010.912 3801372.319 1729265.94 251284.6899 189963.136 44265.21652 233880.513 41467.74548 1110854.651 1053468.199 791534.6736 1703683.308 941339.4976
Oxirane, 2-(6-heptenyl)-3-(2,4-pentadiynyl)- 1390129.504 34064.90708 580370.141 498617.7795 3971736.69 2736812.043 505251.1755 159407.8969 11076780.24 4821304.105 3520582.098 4175304.375 184020.0407 75012.92348 5761956.079 5747072.102 5031409.698 4717051.299 1126815.989 160343.1802 1820957.685 1054836.515 255491.2113 116474.9422 1675050.841 1053031.783 879703.2566 899698.6882 5148676.653 5199034.903 705188.8069 73104.76053 2800310.951 2047104.191 4213373.182 6963087.189 6117295.544 3740223.74 2201002.776 1089077.448 91875.45579 37566.22735 113391.2991 53007.53705 59206.82891 680230.0049 560918.2747 501967.0137 798380.6189 574619.468
MFCD00272697 800132.9688 39177.11738 835888.881 764555.5362 872315.8214 692347.8814 1301194.323 1153435.802 1715545.1 990123.0784 978021.5242 605639.3869 1596714.544 683853.4366 1081717.637 795589.4273 2188501.765 1705031.817 1929464.691 1416947.78 866483.5557 430776.7596 1174668.683 418125.2902 595819.0541 594642.9067 1464238.763 1076932.525 860164.9857 855320.8744 4352579.579 964101.1645 2759717.031 2758883.447 4262687.236 3302994.737 4856708.58 3754063.08 4537286.23 3012706.62 41620.68766 23457.83082 48143.27127 28805.11288 32683.41797 780683.535 456480.5937 658864.917 836397.3274 1174169.757
Na-{[(2R)-1-(4-morpholinylcarbonyl)-2-piperazinyl]carbonyl}-D-tryptophanamide 28201.90855 19886.70385 49662.3202 43175.85302 162780.2396 116047.4381 309675.508 449803.9344 442503.5047 354143.7284 40777.32513 35209.01165 185128.4502 129130.5438 184868.7549 183255.0751 317915.7609 220690.3232 326773.0854 293372.4471 95262.12243 82585.2084 113957.0568 86753.88912 216010.0148 307368.9223 1534979.889 1902855.109 552986.2367 556935.7688 102312.6672 63466.42687 564690.8307 640863.364 2207788.837 2017545.594 4916405.075 3475795.267 3721697.081 2025767.735 65277.1925 13886.55957 141806.8718 19919.05784 22681.49677 44272.17433 911492.2363 84222.83292 259451.2457 259451.2457
GLY-MET 170333.8077 34258.41391 205524.1506 227290.5395 349129.5537 322471.3771 328432.271 273061.1029 531679.3233 207230.2182 444269.8566 407585.5183 476540.105 224006.6402 224629.8162 414074.3522 3882159.515 3106183.583 2269569.51 1852589.177 142483.902 118490.3749 166972.3707 178199.2219 278912.7668 157563.869 496072.8537 309377.0096 279175.7752 150179.6574 523496.6092 160681.7223 3482061.379 2061716.001 692923.5573 670904.9491 609773.1915 567817.0932 613265.5671 462621.5286 37735.04294 20236.23125 45630.90678 24575.79923 32892.08605 360415.0457 408395.9979 405026.6935 275769.919 345681.2277
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name FISh.Coverage Calc..MW RT.[min] inChIKey mzCloudId ChemSpider HMDb KEGG PubChem
Creatinine 45 113.05906 3.268 DDRJAANPRJIHGJ-UHFFFAOYSA-N 13 568 HMDB00562 C00791 588
Benzoxazolone 26.09 135.03187 2.125
6-Methylnicotinamide 60.22 136.06369 5.501 IJXDURUAYOKSIS-UHFFFAOYSA-N 272 86975 96351
Nudifloramide 57.14 152.05842 2.125
Trimethylamine N-oxide 11.54 75.0687 4.507
N,N-Diethylethanolamine 53.03 117.1155 3.581 BFSVOASYOCHEOV-UHFFFAOYSA-N 2816 13842001 HMDB33971 7497
Phenylacetylglycine 40 193.07381 2.483 UTYVDVLMYQPLQB-UHFFFAOYSA-N 540 61452 HMDB00821 C05598 68144
Nitrosoheptamethyleneimine 9.84 142.11064 4.184
2,2'-Iminodipropan-1-ol 43.4 133.11029 3.504
N-(tert-Butoxycarbonyl)-L-leucine 46.3 231.14699 4.276
Dipropylene glycol dimethyl ether 28.57 162.12553 1.494
7-Methylguanine 40 165.06499 2.838 FZWGECJQACGGTI-UHFFFAOYSA-N 276 10883 HMDB00897 C02242 11361
3-Amino-5-hydroxybenzoic acid 23.73 153.04244 2.119
3-Methylcyclopentene 31.58 82.07862 2.963
Cyclohexylamine 50 99.10516 3.18 PAFZNILMFXTMIY-UHFFFAOYSA-N 7281 7677 HMDB31404 C00571 7965
Paracetamol 37.5 151.06332 1.66 RZVAJINKPMORJF-UHFFFAOYSA-N 291 1906 1983
Prolylleucine 61.22 228.14733 8.583 ZKQOUHVVXABNDG-IUCAKERBSA-N 559 392116 444109
D-PANTOTHENIC ACID 68.63 219.11052 2.586 GHOKWGTUZJEAQD-ZETCQYMHSA-N 536 6361 HMDB00210 C00864 6613
2-Oxindole 40 133.05278 1.91 JYGFTBXVXVMTGB-UHFFFAOYSA-N 616 284794 C12312 321710
4-Guanidinobutyric acid 70.59 145.08513 6.562 TUHVEAJXIMEOSA-UHFFFAOYSA-N 233 486 HMDB03464 C01035 500
gaboxadol 15.79 140.05844 2.819
D-Lactose monohydrate 39.02 342.11595 8.51
clomazone 10 239.07106 2.383 KIEDNEWSYUYDSN-UHFFFAOYSA-N 50 49469 C11095 54778
Cytosine 50 111.04364 3.883 OPTASPLRGRRNAP-UHFFFAOYSA-N 365 577 HMDB00630 C00380 597
(1S,2R)-3-(4-Chlorophenyl)-3,5-cyclohexadiene-1,2-diol 33.33 222.04451 2.386
3-Methylcrotonylglycine 66.67 157.07379 2.408 PFWQSHXPNKRLIV-UHFFFAOYSA-N 210 148224 HMDB00459 169485
N-Methylhistamine 41.18 125.09547 9.337 PHSPJQZRQAJPPF-UHFFFAOYSA-N 317 888 912
3-Aminosalicylic acid 21.05 153.04251 2.503 IQGMRVWUTCYCST-UHFFFAOYSA-N 192 61723 HMDB01972 68443
Leu-Val 73.53 230.16296 9.364
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol 10 150.05421 2.2 PQKCWHQSKRXSPN-UHFFFAOYSA-N 4332 10437318
L-(-)-methionine 42.22 149.05106 2.5 FFEARJCKVFRZRR-BYPYZUCNSA-N 1544 5907 HMDB00696 C00073 6137
. 38.89 101.0842 3.914 WWZKQHOCKIZLMA-UHFFFAOYSA-N 2704 370 HMDB00482 C06423 379
1-Methylimidazoleacetic acid 63.64 140.0586 6.651 ZHCKPJGJQOPTLB-UHFFFAOYSA-N 491 68319 HMDB02820 C05828 75810
Methylimidazoleacetic acid 48.39 140.05856 8.633 ZHCKPJGJQOPTLB-UHFFFAOYSA-N 491 68319 HMDB02820 C05828 75810
NP-020454 54.76 115.09985 3.083
TKK 13.39 375.25195 1.359
N-Acetylhistamine 40.66 153.09019 5.232 XJWPISBUKWZALE-UHFFFAOYSA-N 316 62805 HMDB13253 C05135 69602
8-Azabicyclo[3.2.1]octane-1,2,7-triol 57.89 159.08945 2.044
3-Methylsulfolene 16.28 132.02453 6.326
nalidixic acid 16.92 232.08465 2.72 MHWLWQUZZRMNGJ-UHFFFAOYSA-N 1657 4268 HMDB14917 C05079 4421
g-Guanidinobutyrate 45.57 145.0851 3.043 TUHVEAJXIMEOSA-UHFFFAOYSA-N 233 486 HMDB03464 C01035 500
2H-Pyran 40 82.0422 2.016
L-(-)-Methionine 72 149.051 6.344 FFEARJCKVFRZRR-BYPYZUCNSA-N 1544 5907 HMDB00696 C00073 6137
Diethanolamine 23.08 105.07932 5.289 ZBCBWPMODOFKDW-UHFFFAOYSA-N 1792 13835604 HMDB04437 8113&
8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol 50 175.08437 2.886
1721512 60 115.06352 2.171
L-Norleucine 36.36 131.09475 5.594 LRQKBLKVPFOOQJ-YFKPBYRVSA-N 1824 9103 HMDB01645 C01933 21236
L-Norvaline 51.72 117.07925 2.039
Hippuric acid 38.89 179.05818 2.665 QIAFMBKCNZACKA-UHFFFAOYSA-N 439 451 HMDB00714 C01586 464
1774244 58 173.11641 4.389
apronalide 53.08 184.12111 1.926
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid 57.06 201.11134 6.496
3-Buten-1-amine 66.67 71.0741 4.024
Nicotinuric acid 21.52 180.05342 2.667 ZBSGKPYXQINNGF-UHFFFAOYSA-N 520 61774 HMDB03269 C05380 68499
2908 31.82 85.08969 3.575
Urocanic acid 26.17 138.04289 2.78 LOIYMIARKYCTBW-OWOJBTEDSA-N 770 643824 HMDB00301 C00785 736715
5-Methoxyindole 36.36 147.06838 1.613 DWAQDRSOVMLGRQ-UHFFFAOYSA-N 3355 13272 13872
Adenosine 51.72 267.09645 2.721 OIRDTQYFTABQOQ-KQYNXXCUSA-N 297 186 HMDB00050 C00212 60961
4-Acetamidobutanoic acid 51.72 145.07388 2.245 UZTFMUBKZQVKLK-UHFFFAOYSA-N 222 17180 HMDB03681 C02946 18189
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 61.54 243.18337 1.367
Creatine 53.85 131.06954 8.654 CVSVTCORWBXHQV-UHFFFAOYSA-N 357 566 HMDB00064 C00300 586
7-Octene-3,5-diyn-1-ol 37.5 120.05776 3.472
N-Acetyltyramine 38.96 179.0946 1.622 ATDWJOOPFDQZNK-UHFFFAOYSA-N 7922 108052 121051
Taurine 50 125.01479 7.456 XOAAWQZATWQOTB-UHFFFAOYSA-N 654 1091 HMDB00251 C00245 1123
Vitamin C 33.01 176.03205 1.723 CIWBSHSKHKDKBQ-JLAZNSOCSA-N 325 10189562 HMDB00044
thr-pro 78.26 216.11102 6.283
L-(-)-Threonine 46.15 119.05844 2.997 AYFVYJQAPQTCCC-GBXIJSLDSA-N 1826 6051 HMDB00167 C00188 6288
Proline 69.23 115.0632 2.546 ONIBWKKTOPOVIA-BYPYZUCNSA-N 560 128566 HMDB00162 C00148 145742
N,N-Diisopropylethylamine (DIPEA) 40 129.1518 2.063 JGFZNNIVVJXRND-UHFFFAOYSA-N 1413 73565 81531
Caffeine 23.21 194.08035 1.598 RYYVLZVUVIJVGH-UHFFFAOYSA-N 338 2424 HMDB01847 C07481 2519
N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide 34.38 805.56144 1.91
5-Methylcytosine 61.54 125.05899 3.515 LRSASMSXMSNRBT-UHFFFAOYSA-N 263 58551 HMDB02894 C02376 65040
L-Phenylalanine 51.35 165.07896 5.208 COLNVLDHVKWLRT-QMMMGPOBSA-N 8 5910 C00079 6140
valganciclovir 23.53 354.16494 3.524 WPVFJKSGQUFQAP-GKAPJAKFSA-N 3546 57721 HMDB15548 64147
delta-guanidinovaleric acid 70.09 159.10091 6.063
d-Valerolactam 66.67 99.06875 2.039
Triisopropanolamine 51.85 191.15215 3.489 SLINHMUFWFWBMU-UHFFFAOYSA-N 2688 23121 24730
4-Pyridoxic acid 26.15 183.05307 2.528 HXACOUQIXZGNBF-UHFFFAOYSA-N 1 6467 HMDB00017 C00847 6723
1-Methylguanine 27.54 165.06492 2.644 RFLVMTUMFYRZCB-UHFFFAOYSA-N 104 63498 HMDB03282 70315
1228222 49.3 262.09525 3.695
1,2,4-Butanetriol 20 106.0634 1.493
3-Ureidopropionic acid 42.65 132.05354 3.648 JSJWCHRYRHKBBW-UHFFFAOYSA-N 221 109 HMDB00026 C02642 111
N-Acetyl-a-D-glucosamine 65.91 221.08987 5.214
L(-)-Pipecolinic acid 50 129.0791 7.133 HXEACLLIILLPRG-YFKPBYRVSA-N 1813 388365 HMDB00070 C00408 439227
5-Methyl-2-octyl-3(2H)-furanone 58.95 210.16197 1.367
PEG n5 15.38 238.14136 2.037 JLFNLZLINWHATN-UHFFFAOYSA-N 1819 56318 62551
PEG n6 20.25 282.1676 2.048 IIRDTKBZINWQAW-UHFFFAOYSA-N 1820 16521 17472
PEG-4 19.35 194.11534 2.022
PEG n7 21.88 326.19373 2.067 XPJRQAIZZQMSCM-UHFFFAOYSA-N 1821 72017 79718
Cyprodenate 47.69 227.18847 1.371
Allantoin 18.84 158.04391 3.172
Nicotinamide 28.26 122.04816 1.942 DFPAKSUCGFBDDF-UHFFFAOYSA-N 517 911 HMDB01406 C00153 936
PEG n8 35.29 370.21989 2.084 GLZWNFNQMJAZGY-UHFFFAOYSA-N 1822 71135 78798
dacisteine 16.67 205.04076 1.499
Kanosamine 76.47 161.06867 6.573 FOEXHEVNPRRHDY-SLPGGIOYSA-N 6234 144368 164683
Bethanidine 18.6 177.12646 2.268
Atraton 9.78 211.14191 2.02 PXWUKZGIHQRDHL-UHFFFAOYSA-N 41 14620 15359
Pyridoxine 28.95 169.07377 2.744 LXNHXLLTXMVWPM-UHFFFAOYSA-N 570 1025 HMDB00239 C00314 1054
2-Acetylcyclohexanone 61.21 140.08369 1.505
N-Acetylvaline 68.18 159.08946 2.519 IHYJTAOFMMMOPX-UHFFFAOYSA-N 1365 198159 227752
Hypoxanthine 43.75 136.03845 3.665 FDGQSTZJBFJUBT-UHFFFAOYSA-N 441 768 HMDB00157 C00262 790
4-Ethylphenol 23.53 122.07328 1.462 HXDOZKJGKXYMEW-UHFFFAOYSA-N 232 28982 HMDB29306 C13637 31242
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide 25.81 238.13149 2.477
N-acetyl-L-2-aminoadipic acid 90.7 203.07935 5.209
Glucuronamide 38.3 193.05855 1.766
4-Butyloxazole 34.69 125.08412 2.028
4230434 60.61 128.09507 5.646
Uric acid 41.07 168.02827 4.404 LEHOTFFKMJEONL-UHFFFAOYSA-N 753 1142 HMDB00289 C00366 1175
Arecaidine 33.33 141.0789 2.195
3169 50 114.06828 1.486 ICMGLRUYEQNHPF-UHFFFAOYSA-N 2038 5437 5639
Pivagabine 45.08 187.1208 1.79
DL-Tryptophan 64.29 204.08986 5.593 QIVBCDIJIAJPQS-UHFFFAOYSA-N 415 1116 C00806 1148
trans-3-Indoleacrylic acid 28.57 187.06333 5.604 SXOUIMVOMIGLHO-AATRIKPKSA-N 928 10607876 HMDB00734 5375048&
Aminohippuric acid 22.86 194.06907 2.573 HSMNQINEKMPTIC-UHFFFAOYSA-N 223 2063 HMDB01867 2148
Ethyl acetate 27.27 88.05286 1.485
Tetramethylpyrazine 24.69 136.10001 2.714 FINHMKGKINIASC-UHFFFAOYSA-N 3261 13658 HMDB36584 14296
deoxyhypusine 50 217.17904 4.397
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 37.5 167.10583 4.282
butoctamide 58.62 315.20423 2.228
Diethylpyrocarbonate 15.38 162.05264 8.5
(+/-)-Camphoric acid 57.35 200.10478 1.575
N-(Carboxymethyl)norleucine 67.31 189.1 2.391
Isovalerylglutamic acid 62.5 231.11063 3.524
4193 46.67 100.05263 1.633
N-Acetylputrescine 52 130.11071 6.852 KLZGKIDSEJWEDW-UHFFFAOYSA-N 514 109095 HMDB02064 C02714 122356
Butyryl-L-homoserine lactone 36 171.08947 1.571
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one 77.14 190.04762 5.19
Diethylamine 16.67 73.08972 3.308
9-Oxononanoic acid 47.41 172.10988 1.502
Norketamine 50 223.07622 1.932 BEQZHFIKTBVCAU-UHFFFAOYSA-N 851 110322 123767
N-(3-acetamidopropyl)pyrrolidin-2-one 48.84 184.12114 3.009
3-Thiomorpholinecarboxylic acid 41.67 147.03546 6.249
Styrene 44.12 104.06278 2.718
2,4-Quinolinediol 22.73 161.04761 1.769 HDHQZCHIXUUSMK-UHFFFAOYSA-N 157 6602 C16716 6864
Vigabatrin 64.1 129.07912 1.765 PJDFLNIOAUIZSL-UHFFFAOYSA-N 3554 5463 HMDB15212 C07500 5665
5-methyldeoxycytidine 48.84 241.10594 3.517 LUCHPKXVUGJYGU-XLPZGREQSA-N 1412 389065 C03592 440055
DL-Carbidopa 25.47 226.09527 6.618
benzyl alcohol 44.44 108.05754 2.471
N,N-Dimethylglycine 35.29 103.06373 7.218 FFDGPVCHZBVARC-UHFFFAOYSA-N 498 653 HMDB00092 C01026 673
N4-Acetylcytidine 30.61 285.09588 2.624
methylguanidine 25 73.06464 4.16
Triethylamine 50 101.12081 2.727
salicylamide 11.76 137.04765 2.463 SKZKKFZAGNVIMN-UHFFFAOYSA-N 593 4963 HMDB15687 5147
(+/-)-C75 59.65 254.15161 1.759 VCWLZDVWHQVAJU-UHFFFAOYSA-N 6613 3456585 4248455
dihomomethionine 48.15 177.08228 2.012
2-(3-phenylpropyl)oxolane 67.74 190.1358 1.347
10-oxo-8-decenoic acid 74.07 184.11057 1.475
3-[(3-Methylbutyl)nitrosoamino]-2-butanone 30 186.13667 1.994
2-Methoxy-3-isopropyl-5-methylpyrazine 11.11 166.11051 3.003
Acetohydroxamic acid 20 75.03251 2.492 RRUDCFGSUDOHDG-UHFFFAOYSA-N 6541 1913 HMDB14691 C06808 1990
2-Pyrrolidone 41.67 85.05328 2.248
pentahomomethionine 68.63 219.12895 2.945
3477 58.82 240.14718 6.68 VQDBNKDJNJQRDG-UHFFFAOYSA-N 2368 4679 C07807 4845
Inosine 75 268.08052 3.661 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1234 5799 HMDB00195 C00294 6021
5-Pentyl-2(5H)-furanone 70 154.09945 1.486
val-asn 65.12 231.1218 6.966
Sebacic acid 61.24 202.12081 1.788 CXMXRPHRNRROMY-UHFFFAOYSA-N 916 5004 HMDB00792 C08277 5192
Tetrahydro-5-oxo-2-furanacetic acid 41.3 144.04226 8.518
1-Acetylcyclohexyl acetate 62.5 184.10989 1.782
5,8,12-Trihydroxy-2-oxododecanoic acid 31.82 262.14159 1.765
THTA 33.33 146.04015 6.248
trihomomethionine 57.14 191.09787 1.935
Caprolactam 66.67 113.08432 1.684 JBKVHLHDHHXQEQ-UHFFFAOYSA-N 2867 7480 C06593 7768
6-Methylquinoline 14.29 143.07356 1.418 LUYISICIYVKBTA-UHFFFAOYSA-N 2933 6792 HMDB33115 7059
D-(+)-Proline 38.46 115.06332 7.281 ONIBWKKTOPOVIA-SCSAIBSYSA-N 1783 8640 HMDB03411 C00763 8988
PEG n10 33.33 475.29896 2.118 DTPCFIHYWYONMD-UHFFFAOYSA-N 3164 71989 79689
2,6-Diamino-4-hexenoic acid 35.29 144.08992 3.302
N-(3-Hydroxyhexanoyl)glycine 48.57 189.10006 4.373
(Z,S)-pyrethrolone 61.84 178.09936 1.565
Acetyl-L-methionine 61.54 191.06153 2.731 XUYPXLNMDZIRQH-LURJTMIESA-N 1377 395338 C02712 448580
NP-003459 59.6 168.07862 1.515
salinosporamide B 54.55 279.14678 3.536
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid 51.56 198.08919 1.871
Crotanecine 31.25 171.08955 4.319
5-methylthioribose 41.67 180.04554 3.473
3-Hydroxyanthranilic acid 18.92 153.04239 2.97 WJXSWCUQABXPFS-UHFFFAOYSA-N 198 84 HMDB01476 C00632 86
1-Methyladenine 29.03 149.07022 4.43 SATCOUWSAZBIJO-UHFFFAOYSA-N 1178 71157 HMDB11599 C02216 78821
Phenethylamine 23.08 121.08925 2.73 BHHGXPLMPWCGHP-UHFFFAOYSA-N 1191 13856352 HMDB12275 C05332 1001
QV1MVO1R 31.58 209.06875 3.333
Tropine 56 141.11538 3.803 CYHOMWAPJJPNMW-JIGDXULJSA-N 1275 13871816 449293&
nylon cyclic dimer 29 226.16787 2.003
Vitamin E Acetate 77.78 489.41828 1.295
2'-Deoxysepiapterin 13.25 221.09106 2.164
Ser-Ser 48.57 192.07458 5.058
Aceglutamide 74.07 188.07967 7.558 KSMRODHGGIIXDV-YFKPBYRVSA-N 496 158492 182230
2-Hydroxyethylclavam 34.78 157.07382 2.879
5-oxo-1,2-campholide 67.8 182.09424 1.731
N(tau)-Methyl-L-histidine 31.9 169.085 3.062
MFCD00053704 29.27 150.06806 1.551
Hexyl 2-furoate 55.26 196.10991 1.624
Adenine 17.65 135.05447 2.532 GFFGJBXGBJISGV-UHFFFAOYSA-N 296 185 HMDB00034 C00147 190
Triethylene glycol monobutyl ether 26.4 206.15173 1.499 COBPKKZHLDDMTB-UHFFFAOYSA-N 1421 8581 8923
LNK 53.33 188.11614 9.966
2-(Diethoxymethyl)furan 26.32 170.09433 1.455
Oxepanone 65.63 96.05776 1.46 PAPBSGBWRJIAAV-UHFFFAOYSA-N 7295 9972 10401
3-Hydroxy-5-phenylpentanoic acid 37.27 194.09423 1.811
Val-pro 33.33 214.13165 2.583
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate 37.78 161.06877 5.59 VNYJDSJLCWDYJK-UHFFFAOYSA-N 4223 379348 428827
Clomazone 9.82 239.07107 1.614 KIEDNEWSYUYDSN-UHFFFAOYSA-N 50 49469 C11095 54778
N-Phenylacetylglutamine 53.57 264.11087 3.756 JFLIEFSWGNOPJJ-JTQLQIEISA-N 541 83292 HMDB06344 C04148 92258
(12Z)-9,10,11-trihydroxyoctadec-12-enoic acid 53.57 312.23028 1.408
DL-Homocysteine 19.05 135.03559 2.712 FFFHZYDWPBMWHY-UHFFFAOYSA-N 410 757 HMDB00742 C05330 778
Panthenyl ethyl ether 55.56 233.16261 1.41
Acetophenone 50 120.0576 1.545 KWOLFJPFCHCOCG-UHFFFAOYSA-N 2744 7132 HMDB33910 C07113 7410
Gly-thr 36.36 176.07957 2.828
(2Z,4Z,6Z)-2,4,6-Nonatrienal 66 136.0888 1.463
2-(3-Hydroxy-1-propen-1-yl)phenol 21.15 150.0681 1.745
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine 58.49 169.11023 1.827
Hexanal 50 100.08903 1.5
Tomelukast 40.85 318.16819 1.907
(E,E)-2,4-Dodecadienal 56.64 180.15143 1.346
5-Deoxy-5-aminoshikimic acid 48.98 173.06869 2.326
3-Acetyl-2,5-dimethylfuran 58.06 138.06804 1.461 KBSVBCHYXYXDAG-UHFFFAOYSA-N 3313 55447 HMDB29563 61527
Ergine 39.74 267.1368 2.01
5-Methoxybenzimidazole 21.74 148.0638 1.975
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine 65.85 185.10516 1.55
C7-HSL 60.81 213.13636 1.875
3-[2-[(E)-[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(3-ethyl-4-methyl-5-oxo-pyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid 30 594.34133 2.605
phenacemide 38.46 178.07411 2.849
1-Cyclohexenecarboxylic Acid 51.35 126.0681 1.751
2,6-Diamino-4-methyleneheptanedioic acid 46.59 202.09536 6.662
Indole 13.21 76.03153 2.552 SIKJAQJRHWYJAI-UHFFFAOYSA-N 444 776 HMDB00738 C00463 798
NP-004036 62.16 212.14122 1.798
NP-000919 70.16 214.12041 1.486
indol-2-one 11.11 131.03718 1.968
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 28.05 298.19325 1.412
(3S)-3-Isopropenyl-6-oxoheptanoic acid 49.35 184.11033 1.977
4-[(Z)-2-Aminovinyl]phenol 22.45 135.06846 2.844
6-Aminocaproic acid 52.17 131.09473 4.382 SLXKOJJOQWFEFD-UHFFFAOYSA-N 267 548 HMDB01901 C02378 564
(2E,4E,7E)-2,4,7-Decatrienoic acid 73.68 166.09938 1.453
5,5'-Dihydroxy-4,4',8',8'-tetramethyl-4,5-dihydro-2'H,3H-spiro[furan-2,6'-[7]oxabicyclo[3.2.1]oct[3]en]-2'-one 39.26 268.13077 1.81
Aminolevulinic acid 30 131.05833 2.636 ZGXJTSGNIOSYLO-UHFFFAOYSA-N 250 134 HMDB01149 C00430 137
Xanthurenic acid 18.18 205.03752 5.315 FBZONXHGGPHHIY-UHFFFAOYSA-N 789 5497 HMDB00881 C02470 5699
lycopsamine 29.03 299.1732 1.454
Ketamine 37.86 237.09182 2.038 YQEZLKZALYSWHR-UHFFFAOYSA-N 1062 3689 3821
4-ACETAMIDOBUTYRIC ACID 42.86 145.0739 2.939 UZTFMUBKZQVKLK-UHFFFAOYSA-N 222 17180 HMDB03681 C02946 18189
6-Pentyl-2H-pyran-2-one 56.72 166.09934 1.804
2,5-Dimethyl-4-ethoxy-3(2H)-furanone 52.17 156.07862 1.453
NP-019811 33.33 107.03739 2.125
2,3,4,5-tetrahydrodipicolinic acid 47.06 171.05305 7.515
NP-002855 48.76 230.15175 1.837
2-Butyl-6-methoxyphenol 33.33 180.11494 1.836
2-Amino-3-methoxybenzoic acid 22.64 167.05814 2.398 SXOPCLUOUFQBJV-UHFFFAOYSA-N 1726 224233 HMDB60374 C05831 255720
NP-019360 68.75 154.06316 1.59
Pro-tyr 28.01 278.12608 2.893
NP-008952 65.38 210.12561 1.45
3-Hydroxy-2,4,5-pyridinetrimethanol 51.79 185.06863 5.16
lentiginosine 61.54 157.1104 5.598
4-oxododecanedioic acid 69.62 261.15742 1.816
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine 22.22 214.0953 7.156
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 46.38 199.12067 1.794
(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol 21 247.08011 2.572
(3E)-4-(1,2,4-Trihydroxy-2,6,6-trimethylcyclohexyl)-3-buten-2-one 53.4 242.1517 1.638
homovanillin 31.43 166.06259 2.461
3543 49.02 270.18289 1.526
2-Aminonicotinic acid 22 138.04292 2.447 KPIVDNYJNOPGBE-UHFFFAOYSA-N 115 65762 72930
Harmalol 9.94 200.09492 1.488
o-sec-Butylphenol 26.27 150.10445 1.466 NGFPWHGISWUQOI-UHFFFAOYSA-N 617 6718 C14138 6984
n-propylbenzene 20.41 120.09406 1.471
(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide 25 198.07503 3.332 XERJKGMBORTKEO-VZUCSPMQSA-N 102 4516330 C18498 5364079
3721 53.13 124.08903 1.817
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 36.54 244.06929 3.941
(7E)-7-Nonene-3,5-diyn-1-ol 20 134.07307 1.826
PEG n11 44.44 519.32502 2.138 PSVXZQVXSXSQRO-UHFFFAOYSA-N 3165 73316 81260
8-Hydroxy-5,6-octadienoic acid 57.58 156.07858 1.91
Volkenin 25.25 287.10024 1.945
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid 31.37 270.08491 3.061
1,1,6-Trimethyl-1,2-dihydronaphthalene 31.33 172.12524 1.362
Benznidazole 9.68 260.09068 2.944
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 31.11 293.14715 2.197
(±)13-HpODE 80.36 294.21948 1.379
Diaveridine 12.36 260.12586 1.828 LDBTVAXGKYIFHO-UHFFFAOYSA-N 3157 20162 21453
(S)-(+)-2-Aminobutyric Acid 62.5 103.06368 2.192 QWCKQJZIFLGMSD-VKHMYHEASA-N 1539 72524 HMDB00452 C02356 80283
Glycocyamine 32.65 117.05405 8.739 BPMFZUMJYQTVII-UHFFFAOYSA-N 434 743 HMDB00128 C00581 763
9-[(methylthio)nonyl]thiohydroximate 28.57 235.10535 3.077
(2Z)-2-Nonenoic acid 58.97 156.11505 1.458
3709 11.76 137.04765 2.98
Acetylcadaverine 47.5 144.12629 6.088
Valylvaline 30.17 216.14722 1.831
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one 49.3 182.09423 2.021
Mevalonolactone 66.67 130.06307 1.551 JYVXNLLUYHCIIH-UHFFFAOYSA-N 492 9999 10428
EJ4025000 18.18 158.14196 13.145 YGJHZCLPZAZIHH-UHFFFAOYSA-N 3403 12954 C19277 13542
Daminozide 20.69 160.08472 2.529 NOQGZXFMHARMLW-UHFFFAOYSA-N 2965 14593 C10996 15331
Thiorphan 39.13 253.07694 2.225
NP-021018 66.02 208.10988 1.859
Ginkgotoxin 22.39 183.08947 2.563
N,N-dimethylarginine 43.75 202.14286 2.816
5-Hydroxymethyl-2-furaldehyde 49.06 126.0317 8.499 NOEGNKMFWQHSLB-UHFFFAOYSA-N 630 207215 HMDB34355 C11101 237332
1,4-Dimethylimidazole 42.86 96.0692 3.005
3,4-Methyleneazelaic acid 60.61 212.10464 1.489
1,3-Diphenylacetone 16.39 210.10033 2.459 YFKBXYGUSOXJGS-UHFFFAOYSA-N 6557 21105887 HMDB32561 7593
3-propylcatechol 32.43 152.08369 1.827
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid 59.46 212.10478 1.81
dihydropyranone 42.86 98.0371 1.461
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide 46.88 229.17894 6.765
D-(+)-Glucose 47.62 197.08984 5.198 WQZGKKKJIJFFOK-GASJEMHNSA-N 6210 5589 C00293 5793
Deanol 36.36 89.08462 4.862
(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion 21.43 155.0582 2.303
Dihydrothymine 31.82 128.0587 9.022 NBAKTGXDIBVZOO-UHFFFAOYSA-N 398 84456 HMDB00079 C00906 93556
5-Formyl-2-furoic acid 20.75 140.01091 1.729
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 39.81 330.18327 1.468 MXPXAZNVQUWDFH-ODFWGIBRSA-N 7786 72550682
S-methyl D-thioglycerate 23.08 136.0195 4.394
5-(4-Hydroxyphenyl)pentanoic acid 32.8 194.09427 1.467
butyl acrylate 46.15 128.08427 1.762
Heliotrine 33.33 313.18862 1.615
L-Pyroglutamic acid 40.54 129.04264 4.372 ODHCTXKNWHHXJC-VKHMYHEASA-N 1831 7127 HMDB00267 C01879 7405
NP-006656 57.89 252.13598 1.444
Pogostone 46.67 224.10481 1.572
L-γ-Glutamyl-L-proline 64.52 244.10585 5.916
(1S,6R,11aR,13R,14aS)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one 64.47 280.16731 1.653
(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate 35 198.13673 2.183
4129939 14.29 165.04624 1.81 QEFRNWWLZKMPFJ-YGVKFDHGSA-N 2246 139840 C02989 158980
4-aminocatechol 28.89 125.04763 2.474
4,4'-Thiobis(butan-2-one) 13.04 174.07135 3.994
MFCD01318772 42.22 183.10072 2.978
Edoxudine 42.03 256.1055 2.964
Dehydronorketamine 38.33 221.06069 1.487 BXBPJMHHWPXBJL-UHFFFAOYSA-N 2999 142954 162835
Glucosamine 53.95 179.07932 5.37 MSWZFWKMSRAUBD-QZABAPFNSA-N 1790 390201 HMDB30091 C08349 441477
[(4R,6R)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol 38.24 307.12688 2.371
gln-lys 35.29 274.16375 2.595
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 21.43 292.20519 1.406
4-Aminoimidazole 25 83.04893 3.907
5-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-2-methylcyclohex-5-ene-1,2,4-triol 70.42 245.16248 1.479
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid 38.04 334.21489 1.41 JSXYBZIRJXMIMK-UHFFFAOYSA-N 7911 29814739 57509504
3-Hydroxypyridine 33.33 95.03739 2.014 GRFNBEZIAWKNCO-UHFFFAOYSA-N 3323 7683 7971
Methyl bisnorbiotinyl ketone 40.88 214.07739 2.306
Anthranilic acid 17.35 137.04771 5.183 RWZYAGGXGHYGMB-UHFFFAOYSA-N 113 222 HMDB01123 C00108 227
Desthiobiotin 73.02 214.13169 2.081 AUTOLBMXDDTRRT-UHFFFAOYSA-N 384 623 HMDB03581 C01909 643
N-Undecanoylglycine 56.25 243.18315 2.559
3-Acetyl-6-hydroxy-4a,5-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone 61.44 236.14116 1.447
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âaâ°.0â´,âa]hexadec-10-ene-5-carboxylic acid 43.1 300.209 1.476
(-)-3-dehydroshikimic acid 46.67 172.03711 5.2
Ormetoprim 23.81 274.14134 1.764 KEEYRKYKLYARHO-UHFFFAOYSA-N 2481 21899 23418
12,13-Epoxytrichothec-9-ene-4,7-diol 38.14 266.15171 1.444
(E)-4-Oxo-2-hexenal 55.1 112.05271 1.473
ala-ile 66.99 202.13166 2.676
4-Vinylcatechol 53.13 136.0524 1.763
1-Hexadecanoylpyrrolidine 63.27 309.303 1.367
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 64.64 310.21434 1.397
2-Oxo-5-pentyltetrahydro-3-furancarboxylic acid 54.84 200.10478 1.997
Tetramethylurea 23.08 116.09517 1.585
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 41.51 314.18823 1.415
(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid 31.82 187.04796 2.264
Trolox 42.86 250.12032 1.717 GLEVLJDDWXEYCO-UHFFFAOYSA-N 2532 37117 40634
Senkyunolide A 50 192.11498 1.509
Histamine 33.33 111.07998 11.53 NTYJJOPFIAHURM-UHFFFAOYSA-N 1350 753 HMDB00870 C00388 774
2,4-Nonadienal 41.75 138.10453 1.877
NP-012017 53.72 240.13614 1.576
3-Tropanol 40 141.11542 1.534
SULBACTAM PIVOXIL 16.28 347.10363 1.759
2-Isobutyl-4,6-dimethyl-1,3,5-dithiazinane 13.89 205.0947 2.031
Gabapentin 46.34 171.1258 2.593 UGJMXCAKCUNAIE-UHFFFAOYSA-N 725 3328 HMDB05015 3446
2,4-Diaminotoluene 10.98 122.0845 2.976 VOZKAJLKRJDJLL-UHFFFAOYSA-N 1850 6991 HMDB41799 C14401 7261
EPINEPHRINE 4-SULFATE 9.62 263.04602 1.953
6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol 21.36 240.08584 2.292
Nicotinic acid 21.43 123.03195 3.403 PVNIIMVLHYAWGP-UHFFFAOYSA-N 519 913 HMDB01488 C00253 938
(2S)-2-Amino-8-hydroxyoctanoic acid 77.14 175.12068 2.942
2-Isobutyl-3-methylpyrazine 30 150.11573 2.355
DIACETIN MONOPROPANOATE 25.54 232.09447 1.802
L-gamma-Glutamyl-L-leucine 20 260.1371 5.454
1-octadecanoyl-2-(7Z,10Z,13Z,16Z)-docosatetraenoyl-sn-glycero-3-phosphoethanolamine 45.71 795.57497 1.942
NP-018817 63.7 268.16728 1.749
1640340 46.15 199.12078 2.033
3-[2-(Dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-6-ol 9.52 285.15725 1.733
Nitrosoguvacoline 33.33 170.06899 2.224
N-Propionylmethionine 33.33 205.0772 1.964
phe-lys 43.4 293.17381 7.138
4-Allyl-2-methoxy-1,3-benzenediol 31.93 180.07851 1.868
metharbital 26.11 198.10042 1.784 FWJKNZONDWOGMI-UHFFFAOYSA-N 4499 3957 HMDB14606 4099
Putrescine 40 88.10058 13.849 KIDHWZJUCRJVML-UHFFFAOYSA-N 3394 13837702 HMDB01414 C02896 1045
4-[(2-Isopropyl-5-methylcyclohexyl)oxy]-4-oxobutanoic acid 40.59 256.16732 1.775
Acamprosate 43.33 181.04087 5.573 AFCGFAGUEYAMAO-UHFFFAOYSA-N 986 64300 HMDB14797 71158
Homo-L-arginine 36.36 188.1274 4.408
Thymol 16.67 150.10447 1.826 MGSRCZKZVOBKFT-UHFFFAOYSA-N 3017 21105998 HMDB01878 6989
Levetiracetam 44.55 170.10539 2.029 HPHUVLMMVZITSG-LURJTMIESA-N 780 4447633 5284583
Irgafos 168 19.44 646.4515 1.302 JKIJEFPNVSHHEI-UHFFFAOYSA-N 575 82711 91601
PEG n12 54.55 261.16247 2.147 WRZXKWFJEFFURH-UHFFFAOYSA-N 3166 73305 81248
5-Methylcytidine 33.33 257.10107 4.217
NP-002322 50 329.25676 1.381
Anhalamine 13.79 209.10521 1.615
NP-005397 61.33 359.23008 1.433
PHENYLBUTYRIC ACID 33.33 164.08368 1.729 OBKXEAXTFZPCHS-UHFFFAOYSA-N 3074 4611 HMDB00543 4775
(2E,4Z)-N-Isobutyl-2,4-octadecadienamide 65.85 335.31908 1.361
L-Methionine sulfoxide 43.08 165.04596 9.524 QEFRNWWLZKMPFJ-YGVKFDHGSA-N 2246 139840 C02989 158980
Ferulic acid 28.25 194.05784 1.968 KSEBMYQBYZTDHS-HWKANZROSA-N 421 393368 HMDB00954 C01494 445858
NI3400000 10.34 110.04832 1.908
N-(3,4-Dihydroxyphenyl)glutamine 57.89 254.09003 7.454
Strigolactone ABC-rings 23.21 234.12642 1.765
MFCD00130070 50 171.16218 2.133
orciprenaline 27.27 211.12079 3.088 LMOINURANNBYCM-UHFFFAOYSA-N 7319 3944 HMDB14954 C07144 4086
NP-007138 59.52 350.20956 1.497
Methyl 5-(hydroxymethyl)-3-pyrrolidinecarboxylate 38.18 159.09006 5.726
Ethinylestradiol 23.84 296.1776 1.622 BFPYWIDHMRZLRN-SLHNCBLASA-N 285 3170 HMDB01926 C07534 5991
Cyanohydroxy butene 54.55 97.05302 2.411
Zalcitabine 29.27 211.09549 2.549 WREGKURFCTUGRC-POYBYMJQSA-N 1942 22498 HMDB15078 C07207 24066
N-Acetyl-S-2-hydroxyethyl-L-cysteine 64 207.05655 7.651
N-Acetyl-L-leucine 72.56 173.105 2.468 WXNXCEHXYPACJF-ZETCQYMHSA-N 512 1918 HMDB11756 C02710 70912
Isoamylamine 33.33 87.1053 2.785 BMFVGAAISNGQNM-UHFFFAOYSA-N 6576 7606 HMDB31659 C02640 7894
L-Prolinamide 37.63 114.07963 5.622
N-acetyl-LL-2,6-diaminopimelic acid 52.38 232.10584 7.863
Anisole 16.67 108.05767 1.47
L-Isoleucine 57.89 131.09472 2.21 AGPKZVBTJJNPAG-WHFBIAKZSA-N 2244 6067 HMDB00172 C00407 6306
moroxydine 17.86 171.11192 4.388
(2Z,5E)-6-Hydroxy-4-oxo-2,5-hexadienoic acid 23.68 142.02672 5.194
4,8-Quinolinediol 17.91 161.0476 5.576
(6S)-2,6-Anhydro-6-[(1S)-2-isopropyl-5-methylcyclohexyl]-L-gulonic acid 16.39 316.18832 1.737
1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylic acid 39.51 332.19919 1.515 FHQSDRHZGCMBKG-UHFFFAOYSA-N 7637 22370382 14806212
Glycylprolylhydroxyproline 45.65 285.13216 5.149
Iridomyrmecin 36 168.11496 1.841
11343172 32.5 215.15201 1.757
Orcinol 11.11 124.05258 1.525
Arbusculin A 43.66 250.15668 1.425
Tetranor-PGDM 45.54 310.14094 1.849 VNJBSPJILLFAIC-BZPMIXESSA-N 9769 28467789 44600448
Prolinamide 40.15 114.07964 6.636 VLJNHYLEOZPXFW-UHFFFAOYSA-N 3432 479142 550774
4-Hydroxy-6-methyl-2-pyrone 58.33 126.03182 1.421 NSYSSMYQPLSPOD-UHFFFAOYSA-N 1754 10229807 C02752 54675757
LU3453000 42.86 84.02159 8.511
2,4-Diamino-6-nitrotoluene 11.11 167.06934 2.377
Hexylbenzene 44.07 162.14073 1.348
2-Methylthiazolidine 30.77 103.04588 6.318
5-Hydroxy-2-furoic acid 15.15 128.01107 1.724
Heterodendrin 41.94 261.121 9.045
Pramiracetam 28.92 269.21009 2.263
VERNOLIC ACID, CIS-(-)- 40.94 296.23532 1.368
?-methyldopa-3-0-sulfate 23.17 291.04095 1.968
NP-019374 65.75 202.12272 1.785
3,4-Dihydroxy-7-methoxy-2,2,6-trimethyl-2,3,4,6-tetrahydro-5H-pyrano[3,2-c]quinolin-5-one 25.45 305.12613 2.194
NP-013663 47.2 347.26682 1.638
beta-Pyracin 15.15 165.04247 2.238
(+/-)-Metanephrine 35.48 197.10514 2.193 JWJCTZKFYGDABJ-UHFFFAOYSA-N 413 19844 HMDB04063 C05588 21100
Pro-Hyp 48 228.11098 5.524
S-Methyl [(1-methoxy-1H-indol-3-yl)methyl]carbamothioate 17.5 250.07739 3.812
6-Oxo-pipecolinic acid 54.84 143.05824 5.176
N3,N4-Dimethyl-L-arginine 48.84 202.1429 11.231
Ethyl methylphenylglycidate 41.73 206.09429 1.784
Tetralin 26.32 132.09388 1.814
Benzocaine 33.33 165.07867 4.579 BLFLLBZGZJTVJG-UHFFFAOYSA-N 1803 13854242 HMDB04992 2337
5-amino-2-(dimethylamino)benzoic acid 13.26 180.08978 1.812
Bis(2-ethylhexyl) phthalate 50 390.27704 1.366 BJQHLKABXJIVAM-UHFFFAOYSA-N 30 21106505 8343
Tiformin 34.88 144.10131 6.219
Cuminaldehyde 30.77 148.08882 1.83 WTWBUQJHJGUZCY-UHFFFAOYSA-N 359 21106431 HMDB02214 C06577 326
(+)-Aureothin 27.27 397.1494 2.802
HMBA 35.71 200.1523 1.85
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol 70.13 220.14624 1.772
N-Methylhexanamide 60 129.11543 2.264
N-Acetylserotonin 20.27 218.10555 1.828 MVAWJSIDNICKHF-UHFFFAOYSA-N 313 879 HMDB01238 C00978 903
Fexofenadine 25 501.28504 2.791 RWTNPBWLLIMQHL-UHFFFAOYSA-N 2112 3231 HMDB05030 C06999 3348
Phenylglyoxal 19.05 134.03641 2.455
PYRIDOXAMINE 31.43 168.0897 2.132 NHZMQXZHNVQTQA-UHFFFAOYSA-N 568 1023 HMDB01431 C00534 1052
5-Formyl-6-methyl-2,3-dihydro-1H-pyrrolizine 25 149.08354 1.493
Pipecolic acid 34.29 129.07908 6.154 HXEACLLIILLPRG-UHFFFAOYSA-N 548 826 849
Thymine 28.57 126.04329 1.95 RWQNBRDOKXIBIV-UHFFFAOYSA-N 677 1103 HMDB00262 C00178 1135
PEG n13 64.71 607.37713 2.179 AKWFJQNBHYVIPY-UHFFFAOYSA-N 3167 78633 87168
Rilmenidine 21.29 180.12609 2.644 CQXADFVORZEARL-UHFFFAOYSA-N 4975 61963 C11120 68712
Methyl O-sulfo-L-tyrosinate 24.37 275.04622 1.701
L-Glutamic acid 50 147.05315 10.167 WHUUTDBJXJRKMK-VKHMYHEASA-N 470 30572 HMDB00148 C00025 33032
NP-001346 20.59 297.08931 2.017
5-Hydroxykynurenamine 17.24 180.08969 2.516
1-Isothiocyanato-7-(methylthio)heptane 16 203.0794 2.509
{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}acetic acid 58.54 208.11 1.504
N2-Dimethylguanosine 26.67 311.12267 3.025
PPG n4 21.6 250.17789 1.562 QVHMSMOUDQXMRS-UHFFFAOYSA-N 5462 82386 91234
Biopterin 63.16 237.08609 5.2 LHQIJBMDNUYRAM-UHFFFAOYSA-N 268 2288 HMDB00468 C06313 2380
glu-pro 50 244.10584 6.62
5-guanidino-3-methyl-2-oxopentanoic acid 55.56 187.09556 7.865
4-Sulfanyldihydro-3(2H)-furanone 22.78 118.0091 6.202
gamma-Aminobutyric acid 38 103.06377 8.163 BTCSSZJGUNDROE-UHFFFAOYSA-N 796 116 HMDB00112 C00334 119
3-Mercaptopropane-1,2-diol 33.33 108.02477 2.413
anticapsin 28.89 199.08445 3.026
Adipic acid 43.48 146.0579 1.798 WNLRTRBMVRJNCN-UHFFFAOYSA-N 642 191 HMDB00448 C06104 196
Dibutyl phthalate 46.67 278.15189 1.352 DOIRQSBPFJWKBE-UHFFFAOYSA-N 32 13837319 3026
N-Acetyl-L-histidine 43.75 197.08025 9.075
DL-Histidine 33.33 155.06943 6.606
n-Amylbenzene 22.64 148.12529 1.373
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid 34.09 214.12009 1.767
morzid 16.67 233.0773 8.462
1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one 58.33 252.17251 1.419
alpha-methylstyrene 36.36 118.07831 1.412
3-Acetyl-7-methyl-1,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-2-one 21.88 194.10543 1.788
N-Tridecanoylglycine 36.79 271.21416 1.344
4,6-Dimethyl-2(1H)-pyrimidinone 14.71 124.06378 1.94 WHEQVHAIRSPYDK-UHFFFAOYSA-N 6587 9136 9508
(2S)-2-Piperazinecarboxamide 42.47 129.09033 4.032
11-Nitro-1-undecene 26.23 199.15732 1.45
Uracil 26.67 112.02753 2.248 ISAKRJDGNUQOIC-UHFFFAOYSA-N 2531 1141 HMDB00300 C00106 1174
Bis(3,5,5-trimethylhexyl) phthalate 72.22 418.3084 1.306
6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid 14.29 151.02677 1.911
2-Amino-9,10-epoxy-8-oxodecanoic acid 60 215.11559 1.687
DL-Glutamine 24.36 146.06913 2.905 ZDXPYRJPNDTMRX-UHFFFAOYSA-N 2967 718 C00303 738
1,5-Dimethyl-8-[(1E)-3-oxo-1-buten-1-yl]-6-oxabicyclo[3.2.1]octan-3-one 40.27 222.12575 1.833
MFCD00191654 19.23 128.0475 1.807
Veronal 25 184.08459 2.303 FTOAOBMCPZCFFF-UHFFFAOYSA-N 8408 2206 2294
Pyrone 46.15 96.02143 8.518
zindotrine 20 217.1314 2.374
1872050 40 229.16769 2.817
pentobarbital 20 226.13156 6.063 WEXRUCMBJFQVBZ-UHFFFAOYSA-N 7361 4575 4737
7-methylsulfinylheptyl isothiocyanate 12.5 219.07554 1.988
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL 25 225.11105 2.791
2-oxo-10-methylthiodecanoic acid 56.25 232.11299 1.834
piperidinecarboxylic acid 36.92 129.07903 3.066
Imidazole-4-acetaldehyde 24.07 110.04828 1.764
meprobamate 33.33 218.12639 2.334 NPPQSCRMBWNHMW-UHFFFAOYSA-N 2296 3924 HMDB14515 4064
Cyclohexanone 18.6 98.07238 2.331
NP-016455 34.67 242.12602 2.211
D-Raffinose 38.46 521.19519 10.124 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N 1505 388379 C00492 439242
5-[(5-Hydroxytetrahydro-2-furanyl)methyl]-1,3-benzenediol 29.47 210.08928 1.479
2-METHYL-L-METHIONINE 45.45 163.06656 2.524
N-Nitrosodiethylamine 12.5 102.07966 7.519 WBNQDOYYEUMPFS-UHFFFAOYSA-N 3401 5708 C14422 5921
S-3-oxodecanoyl cysteamine 33.52 245.1447 2.688
(2S,8R)-2-Amino-8-hydroxydecanoic acid 68.75 203.15211 4.366
N,N'-Diphenylguanidine 13.39 211.1109 2.004
NP-019722 57.14 187.08447 4.973
Heptadec-1,7,9-trien-11,13,15-triyne 33.78 222.1398 2.016
7,8-Dihydroxy-3,5,7-trimethyl-7,8-dihydro-6H-isochromen-6-one 16.67 222.08911 1.838
5-Hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one 50 248.1045 1.547
3,4,5-Trimethoxyphenyl acetate 25 226.08409 1.832
N-Acetylleucylleucine 53.85 286.18888 2.536
2595 58.54 192.15166 1.357
Citroflex A-4 41.38 402.22504 1.322 QZCLKYGREBVARF-UHFFFAOYSA-N 2663 6259 HMDB34159 6505
(2Z,4E)-2,4-Hexadienedial 36.84 110.03694 1.48
Basic Violet 1 50 170.09665 1.839 AMPCGOAFZFKBGH-UHFFFAOYSA-N 8310 144545 164877
(3-Phenyl-2-oxiranyl)methyl hydrogen sulfate 16.08 230.02478 1.739
3-Amino-2,7-dihydroxy-8-methyl-4H-chromen-4-one 17.5 207.05309 2.148
NP-014287 58.02 278.2234 1.394
N-Methylisopelletierine 45.45 155.13097 2.747
Oxindole 14.71 133.05287 5.931 JYGFTBXVXVMTGB-UHFFFAOYSA-N 616 284794 C12312 321710
(-)-Lupinine 44.68 169.14676 1.348
(+/-)-Coniine 34.62 127.13614 2.475 NDNUANOUGZGEPO-UHFFFAOYSA-N 1997 9591 9985
N~2~-Acetyl-L-ornithine 66.67 174.10056 6.301
N-Acetyl-L-cysteine 87.5 163.03024 5.489 PWKSKIMOESPYIA-BYPYZUCNSA-N 511 11540 HMDB01890 12035
1780537 55.32 216.1361 1.868
Phenylisocyanate 14.06 119.03734 5.11
Dolichotheline 46.51 195.13692 2.933
PEG n14 52.94 651.40346 2.205 ILLKMACMBHTSHP-UHFFFAOYSA-N 3168 571172 656926
loganate 54.55 376.13789 2.812
N-Nonanoylglycine 50 215.15209 1.936
CYCLO(-SER-TYR) 27.38 250.09502 3.706
1,2-Dihydro-1,2-phenanthrenediol 12.31 212.08385 1.426
Aprobarbital 35.21 210.1003 2.16 UORJNBVJVRLXMQ-UHFFFAOYSA-N 2900 6221 HMDB15441 C07826 6464
cis-4-Hydroxy-D-proline 53.33 131.05857 8.541 PMMYEEVYMWASQN-QWWZWVQMSA-N 347 802 HMDB60460 C03440 440014
1-Methyl-4-(1-methyl-2-propenyl)-benzene 35.71 174.14092 1.361
Benzylideneacetone 40 146.07323 1.368 BWHOZHOGCMHOBV-BQYQJAHWSA-N 1334 21106584 HMDB31617 637759
Cyclo(leucylprolyl) 37.5 210.1368 2.931 SZJNCZMRZAUNQT-UHFFFAOYSA-N 7656 92947 HMDB34276 102892
Cadaverine 28.57 102.11604 13.112
Pilocarpine 27.27 208.12093 4.233 QCHFTSOMWOSFHM-WPRPVWTQSA-N 2385 5699 HMDB15217 C07474 5910
6627 23.44 211.08446 1.971
Avenalumic acid 40.68 190.06276 1.469
N-Acetyl-D-quinovosamine 60.98 205.09522 2.997
Pt 15 104.06549 2.715
N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-oxiranecarboxamide 19.72 280.14165 2.223
Gly-l-pro 33.33 172.08475 1.825
butalbital 34.78 224.11556 2.571 UZVHFVZFNXBMQJ-UHFFFAOYSA-N 2963 2387 2481
Sulfurol 14.29 143.04043 6.348 BKAWJIRCKVUVED-UHFFFAOYSA-N 2615 1104 HMDB32985 C04294 1136
Pro-Pro 32.35 212.11571 2.724
3-Methyl-4-phenyl-2-butanone 48.39 162.10457 1.912
N-Pentacosanoylglycine 47.37 439.40209 1.91
Valpromide 60 143.13091 2.442 OMOMUFTZPTXCHP-UHFFFAOYSA-N 2035 64264 71113
Leu-Leu 33.33 244.17815 2.278
2930 18 150.10436 2.188
Oxirane, 2-(6-heptenyl)-3-(2,4-pentadiynyl)- 66.67 202.1355 1.842
MFCD00272697 16.67 300.0782 2.896
Na-{[(2R)-1-(4-morpholinylcarbonyl)-2-piperazinyl]carbonyl}-D-tryptophanamide 16.67 450.20753 4.206
GLY-MET 24.19 206.07239 2.265
METABOLITES_END
#END