#METABOLOMICS WORKBENCH sbhattacharya_20240605_062156 DATATRACK_ID:4901 STUDY_ID:ST003279 ANALYSIS_ID:AN005371 PROJECT_ID:PR002032
VERSION 1
CREATED_ON June 21, 2024, 12:49 pm
#PROJECT
PR:PROJECT_TITLE Metabolomic Analysis of Axon Regeneration in Xenopus laevis
PR:PROJECT_SUMMARY CNS injuries of the anuran amphibian, Xenopus laevis, are uniquely befitted for
PR:PROJECT_SUMMARY studying the molecular compositions of neuronal regeneration of retinal ganglion
PR:PROJECT_SUMMARY cells (RGC) due to a functional recovery of optic axons disparate to adult
PR:PROJECT_SUMMARY mammalian analogues. RGCs and their optic nerve axons undergo irreversible
PR:PROJECT_SUMMARY neurodegeneration in glaucoma and associated optic neuropathies, resulting in
PR:PROJECT_SUMMARY blindness in mammals. Conversely, Xenopus demonstrates RGC lifetime-spanning
PR:PROJECT_SUMMARY regenerative capabilities after optic nerve crush, inciting opportunities to
PR:PROJECT_SUMMARY compare de novo regeneration and develop efficient pharmaceutical approaches for
PR:PROJECT_SUMMARY vision restoration. Studies revealing metabolome alterations during optic nerve
PR:PROJECT_SUMMARY regeneration are sparse and could serve as a solid foundation for these
PR:PROJECT_SUMMARY underlying molecular changes. We profile the metabolite changes in the optic
PR:PROJECT_SUMMARY tissues of a transgenic line of 1 year old Xenopus laevis Tg(islet2b:gfp) frogs
PR:PROJECT_SUMMARY that either had a monocular surgery of either a left optic crush injury (crush)
PR:PROJECT_SUMMARY or sham surgery (sham). The matching controls of uninjured right optic nerves
PR:PROJECT_SUMMARY were also collected (control). Tg(islet2b:gfp) frogs were allowed to recover for
PR:PROJECT_SUMMARY 12 and 27 days post optic nerve crush. Following euthanasia, the tissues were
PR:PROJECT_SUMMARY collected for metabolomic analysis. Samples were pooled for each category
PR:PROJECT_SUMMARY (crush, sham, and control) at n =3 to obtain sufficient metabolite
PR:PROJECT_SUMMARY concentrations for analysis. Metabolites were extracted using a Precellys
PR:PROJECT_SUMMARY Homogenizer and a serial extraction method: (1) 1:1 Methanol/Water and (2) 8:1:1
PR:PROJECT_SUMMARY Acetonitrile/Methanol/Acetone. Metabolites were analyzed by untargeted liquid
PR:PROJECT_SUMMARY chromatography-mass spectrometry (LC MS-MS) profiling using a Q-Exactive
PR:PROJECT_SUMMARY Orbitrap instrument coupled with Vanquish Horizon Binary UHPLC LC-MS system.
PR:PROJECT_SUMMARY Metabolites were identified and quantified using Compound Discoverer 3.3 and
PR:PROJECT_SUMMARY isotopic internal metabolites standards.
PR:INSTITUTE University of Miami
PR:DEPARTMENT McKnight - Ophthalmology
PR:LABORATORY Bhattacharya Lab
PR:LAST_NAME Bhattacharya
PR:FIRST_NAME Sanjoy
PR:ADDRESS 1638 NW 10th Avenue, Room 706-A, Miami, FL 33136
PR:EMAIL sbhattacharya@med.miami.edu
PR:PHONE 3054824103
#STUDY
ST:STUDY_TITLE Metabolomic analysis of Axon Regeneration in Xenopus laevis Tectum
ST:STUDY_SUMMARY We profile the metabolite changes in the tectum of a transgenic line of 1 year
ST:STUDY_SUMMARY old Xenopus laevis Tg(islet2b:gfp) frogs that either had a monocular surgery of
ST:STUDY_SUMMARY either a left optic crush injury (crush) or sham surgery (sham). The matching
ST:STUDY_SUMMARY controls of uninjured right optic nerves were also collected (control).
ST:STUDY_SUMMARY Tg(islet2b:gfp) frogs were allowed to recover for 12 and 27 days post optic
ST:STUDY_SUMMARY nerve crush. Following euthanasia, the tissues were collected for metabolomic
ST:STUDY_SUMMARY analysis. Samples were pooled for each category (crush, sham, and control) at n
ST:STUDY_SUMMARY =3 to obtain sufficient metabolite concentrations for analysis. Metabolites were
ST:STUDY_SUMMARY extracted using a Precellys Homogenizer and a serial extraction method: (1) 1:1
ST:STUDY_SUMMARY Methanol/Water and (2) 8:1:1 Acetonitrile/Methanol/Acetone. Metabolites were
ST:STUDY_SUMMARY analyzed by untargeted liquid chromatography-mass spectrometry (LC MS-MS)
ST:STUDY_SUMMARY profiling using a Q-Exactive Orbitrap instrument coupled with Vanquish Horizon
ST:STUDY_SUMMARY Binary UHPLC LC-MS system. Metabolites were identified and quantified using
ST:STUDY_SUMMARY Compound Discoverer 3.3 and isotopic internal metabolites standards.
ST:INSTITUTE University of Miami
ST:DEPARTMENT McKnight - Ophthalmology
ST:LABORATORY Bhattacharya Lab
ST:LAST_NAME Bhattacharya
ST:FIRST_NAME Sanjoy
ST:ADDRESS 1638 NW 10th Avenue, Room 706-A, Miami, FL 33136
ST:EMAIL sbhattacharya@med.miami.edu
ST:PHONE 3054824103
#SUBJECT
SU:SUBJECT_TYPE Amphibian
SU:SUBJECT_SPECIES Xenopus laevis
SU:TAXONOMY_ID 8355
#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 - Blank_POS1 Sample source:NA | Treatment:Extraction Blank RAW_FILE_NAME=Blank_POS1.raw
SUBJECT_SAMPLE_FACTORS - Blank_POS2 Sample source:NA | Treatment:Extraction Blank RAW_FILE_NAME=Blank_POS2.raw
SUBJECT_SAMPLE_FACTORS - Blank_POS3 Sample source:NA | Treatment:Extraction Blank RAW_FILE_NAME=Blank_POS3.raw
SUBJECT_SAMPLE_FACTORS - Blank_NEG1 Sample source:NA | Treatment:Extraction Blank RAW_FILE_NAME=Blank_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Blank_NEG2 Sample source:NA | Treatment:Extraction Blank RAW_FILE_NAME=Blank_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Blank_NEG3 Sample source:NA | Treatment:Extraction Blank RAW_FILE_NAME=Blank_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Tect1_POS1 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Tect1_POS1.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Tect1_POS2 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Tect1_POS2.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Tect1_POS3 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Tect1_POS3.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Tect1_NEG1 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Tect1_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Tect1_NEG2 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Tect1_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Tect1_NEG3 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Tect1_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Tect2_POS1 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Tect2_POS1.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Tect2_POS2 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Tect2_POS2.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Tect2_POS3 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Tect2_POS3.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Tect2_NEG1 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Tect2_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Tect2_NEG2 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Tect2_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CTL_12dpi_Tect2_NEG3 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_12dpi_Tect2_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect1_POS1 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect1_POS1.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect1_POS2 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect1_POS2.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect1_POS3 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect1_POS3.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect1_NEG1 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect1_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect1_NEG2 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect1_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect1_NEG3 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect1_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect2_POS1 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect2_POS1.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect2_POS2 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect2_POS2.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect2_POS3 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect2_POS3.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect2_NEG1 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect2_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect2_NEG2 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect2_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect2_NEG3 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect2_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect3_POS1 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect3_POS1.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect3_POS2 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect3_POS2.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect3_POS3 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect3_POS3.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect3_NEG1 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect3_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect3_NEG2 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect3_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CTL_27dpi_Tect3_NEG3 Sample source:Tectum | Treatment:Control RAW_FILE_NAME=CTL_27dpi_Tect3_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Tect1_POS1 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Tect1_POS1.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Tect1_POS2 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Tect1_POS2.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Tect1_POS3 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Tect1_POS3.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Tect1_NEG1 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Tect1_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Tect1_NEG2 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Tect1_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Tect1_NEG3 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Tect1_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Tect2_POS1 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Tect2_POS1.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Tect2_POS2 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Tect2_POS2.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Tect2_POS3 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Tect2_POS3.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Tect2_NEG1 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Tect2_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Tect2_NEG2 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Tect2_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CX_12dpi_Tect2_NEG3 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_12dpi_Tect2_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Tect1_POS1 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Tect1_POS1.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Tect1_POS2 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Tect1_POS2.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Tect1_POS3 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Tect1_POS3.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Tect1_NEG1 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Tect1_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Tect1_NEG2 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Tect1_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Tect1_NEG3 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Tect1_NEG3.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Tect2_POS1 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Tect2_POS1.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Tect2_POS2 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Tect2_POS2.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Tect2_POS3 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Tect2_POS3.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Tect2_NEG1 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Tect2_NEG1.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Tect2_NEG2 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Tect2_NEG2.raw
SUBJECT_SAMPLE_FACTORS - CX_27dpi_Tect2_NEG3 Sample source:Tectum | Treatment:Crush RAW_FILE_NAME=CX_27dpi_Tect2_NEG3.raw
SUBJECT_SAMPLE_FACTORS - Left_Tect_SHAM1_POS1 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Left_Tect_SHAM1_POS1.raw
SUBJECT_SAMPLE_FACTORS - Left_Tect_SHAM1_POS2 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Left_Tect_SHAM1_POS2.raw
SUBJECT_SAMPLE_FACTORS - Left_Tect_SHAM1_POS3 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Left_Tect_SHAM1_POS3.raw
SUBJECT_SAMPLE_FACTORS - Left_Tect_SHAM1_NEG1 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Left_Tect_SHAM1_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Left_Tect_SHAM1_NEG2 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Left_Tect_SHAM1_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Left_Tect_SHAM1_NEG3 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Left_Tect_SHAM1_NEG3.raw
SUBJECT_SAMPLE_FACTORS - Left_Tect_SHAM2_POS1 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Left_Tect_SHAM2_POS1.raw
SUBJECT_SAMPLE_FACTORS - Left_Tect_SHAM2_POS2 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Left_Tect_SHAM2_POS2.raw
SUBJECT_SAMPLE_FACTORS - Left_Tect_SHAM2_POS3 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Left_Tect_SHAM2_POS3.raw
SUBJECT_SAMPLE_FACTORS - Left_Tect_SHAM2_NEG1 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Left_Tect_SHAM2_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Left_Tect_SHAM2_NEG2 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Left_Tect_SHAM2_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Left_Tect_SHAM2_NEG3 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Left_Tect_SHAM2_NEG3.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC1_MS1_Tect_POS1 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC1_MS1_Tect_POS1.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC1_MS1_Tect_POS2 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC1_MS1_Tect_POS2.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC1_MS1_Tect_NEG1 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC1_MS1_Tect_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC1_MS1_Tect_NEG2 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC1_MS1_Tect_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC1_MS2_Tect_POS1 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC1_MS2_Tect_POS1.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC1_MS2_Tect_POS2 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC1_MS2_Tect_POS2.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC1_MS2_Tect_NEG1 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC1_MS2_Tect_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC1_MS2_Tect_NEG2 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC1_MS2_Tect_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC2_MS1_Tect_POS1 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC2_MS1_Tect_POS1.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC2_MS1_Tect_POS2 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC2_MS1_Tect_POS2.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC2_MS1_Tect_NEG1 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC2_MS1_Tect_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC2_MS1_Tect_NEG2 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC2_MS1_Tect_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC2_MS2_Tect_POS1 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC2_MS2_Tect_POS1.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC2_MS2_Tect_POS2 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC2_MS2_Tect_POS2.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC2_MS2_Tect_NEG1 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC2_MS2_Tect_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Pooled_QC2_MS2_Tect_NEG2 Sample source:Tectum | Treatment:QC RAW_FILE_NAME=Pooled_QC2_MS2_Tect_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Right_Tect_SHAM1_POS1 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Right_Tect_SHAM1_POS1.raw
SUBJECT_SAMPLE_FACTORS - Right_Tect_SHAM1_POS2 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Right_Tect_SHAM1_POS2.raw
SUBJECT_SAMPLE_FACTORS - Right_Tect_SHAM1_POS3 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Right_Tect_SHAM1_POS3.raw
SUBJECT_SAMPLE_FACTORS - Right_Tect_SHAM1_NEG1 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Right_Tect_SHAM1_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Right_Tect_SHAM1_NEG2 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Right_Tect_SHAM1_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Right_Tect_SHAM1_NEG3 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Right_Tect_SHAM1_NEG3.raw
SUBJECT_SAMPLE_FACTORS - Right_Tect_SHAM2_POS1 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Right_Tect_SHAM2_POS1.raw
SUBJECT_SAMPLE_FACTORS - Right_Tect_SHAM2_POS2 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Right_Tect_SHAM2_POS2.raw
SUBJECT_SAMPLE_FACTORS - Right_Tect_SHAM2_POS3 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Right_Tect_SHAM2_POS3.raw
SUBJECT_SAMPLE_FACTORS - Right_Tect_SHAM2_NEG1 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Right_Tect_SHAM2_NEG1.raw
SUBJECT_SAMPLE_FACTORS - Right_Tect_SHAM2_NEG2 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Right_Tect_SHAM2_NEG2.raw
SUBJECT_SAMPLE_FACTORS - Right_Tect_SHAM2_NEG3 Sample source:Tectum | Treatment:Sham RAW_FILE_NAME=Right_Tect_SHAM2_NEG3.raw
#COLLECTION
CO:COLLECTION_SUMMARY The tissue was removed via dissection from the optic nerve head to the optic
CO:COLLECTION_SUMMARY chiasm. The tecta were collected at 12- and 27-days post crush and separated
CO:COLLECTION_SUMMARY into biological samples. Due to the small tissue and metabolomics resolution
CO:COLLECTION_SUMMARY constraints, tissues were pooled to generate higher signal intensities. A total
CO:COLLECTION_SUMMARY of 3 tecta were pooled into one tube.
CO:SAMPLE_TYPE Eye tissue
#TREATMENT
TR:TREATMENT_SUMMARY Optic nerves from each transgenic Tg(Islet2b:EGFP-RPL10a) Xenopus laevis frogs,
TR:TREATMENT_SUMMARY 3.5 - 5.0 cm in length, underwent monocular surgery of either a left optic crush
TR:TREATMENT_SUMMARY injury (crush) or sham surgery (sham). The matching controls of uninjured right
TR:TREATMENT_SUMMARY optic nerves were also collected (control). Operated individuals were
TR:TREATMENT_SUMMARY anesthetized with 0.05% ethyl 3-aminobenzoate methanesulfonate (Sigma, USA).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Tecta remained on dry ice to prevent metabolite degradation while the metabolite
SP:SAMPLEPREP_SUMMARY extraction was conducted. Tissues were transferred to 0.5mL Soft Tissue Lysing
SP:SAMPLEPREP_SUMMARY Kit Precellys tubes containing beads. Then, 84 µL of chilled 1:1 MeOH/H2O were
SP:SAMPLEPREP_SUMMARY added to Precellys tube. Pre-extraction internal standards were added to the
SP:SAMPLEPREP_SUMMARY tubes: 5µl of 1mg/ml Caffeine 13C6, 5µl of 1mg/ml D-Glucose 13C6, 5µl of
SP:SAMPLEPREP_SUMMARY 1mg/ml Oleic Acid 13C5, and 1µl of 5mg/mL Isoleucine 13C6 to each sample.
SP:SAMPLEPREP_SUMMARY Tissues were homogenized using Precellys 24 Touch. Cycle parameters: 2 cycles:
SP:SAMPLEPREP_SUMMARY 30 seconds homogenization at 4500 rpm, 10 seconds rest. Homogenate was
SP:SAMPLEPREP_SUMMARY transferred to a microcentrifuge tube and centrifuged at 18000xrcf for 20 min at
SP:SAMPLEPREP_SUMMARY 4°C. Then, collect supernatant and transfer pellet to Precellys Lysing Kit
SP:SAMPLEPREP_SUMMARY tube. Add 84uL of 8:1:1 Acetonitrile/Methanol/Acetone to pellet and add the rest
SP:SAMPLEPREP_SUMMARY of the pre-extraction internal standards: 5µl of 1mg/ml Caffeine 13C6, 5µl of
SP:SAMPLEPREP_SUMMARY 1mg/ml D-Glucose 13C6, 5µl of 1mg/ml Oleic Acid 13C5, 1µl of 5mg/mL Isoleucine
SP:SAMPLEPREP_SUMMARY 13C6. Final pre-extraction internal standards concentrations are 50μg/mL.
SP:SAMPLEPREP_SUMMARY Homogenization cycles were repeating using Precellys 24 Touch. Centrifuge as
SP:SAMPLEPREP_SUMMARY before and add second supernatant to first round of collected supernatant.
SP:SAMPLEPREP_SUMMARY Centrifuge at 1800xrcf for 20 min once more to remove any remaining tissue
SP:SAMPLEPREP_SUMMARY debris. Collect supernatant and dry supernatant in Speedvac. Two extraction
SP:SAMPLEPREP_SUMMARY blanks were prepared in the same manner as the biological samples. Dried samples
SP:SAMPLEPREP_SUMMARY were reconstituted immediately in 0.1% formic acid in 44.75µL of HPLC-MS grade
SP:SAMPLEPREP_SUMMARY water. Post-extraction internal standards were added: 25 µl of 5mg/ml
SP:SAMPLEPREP_SUMMARY Phenylalanine 13C6, 2.5 µl of .5mg/ml Uracil 13C 15N2, 1.25 µl of 1mg/ml
SP:SAMPLEPREP_SUMMARY Arginine 13C6, 1.25 µl of 1mg/ml Serine 13C3 to each sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Positive ion mode
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Thermo Accucore Amide HILIC (150 x 2.1mm, 2.6um)
CH:SOLVENT_A 95% acetonitrile/5% water/10mM Ammonium Formate/0.1% formic acid; 95%
CH:SOLVENT_A acetonitrile/5% water/10mM Ammonium Acetate/0.1% acetic acid
CH:SOLVENT_B 50% acetonitrile/50% water/10mM Ammonium Formate/0.1% formic acid
CH:FLOW_GRADIENT The gradient began at 1.0% B for 1 min, then shifted to 95.0% B for 9 minutes,
CH:FLOW_GRADIENT then stayed at 95.0% B for 1 min before ramping down quickly to 1.0% B for 5
CH:FLOW_GRADIENT minutes.
CH:FLOW_RATE 0.5 ml/min
CH:COLUMN_TEMPERATURE 35 C
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS The samples were run using a Q ExactiveTM mass spectrometer coupled to a heated
MS:MS_COMMENTS electrospray ionization (HESI) source. The spray voltage was set to 3.50 kV,
MS:MS_COMMENTS capillary temperature to 350°C, sheath gas to 55, aux gas to 14, sweep gas to
MS:MS_COMMENTS 4, and S-Lens RF Level to 30.0. The mass range was set to 67 – 1000 m/z,
MS:MS_COMMENTS resolution 140,000 for full scan and 35,000 for ddMS2. AGC target was set to 1e6
MS:MS_COMMENTS for full scan and 2e5 for ddMS2. The max injection time (IT) was 100 seconds for
MS:MS_COMMENTS full scan mode and 50 seconds for ddMS2. The number of microscans was 2, and
MS:MS_COMMENTS normalized collision energy (NCE) was set to 20, 35, and 50. Samples were run in
MS:MS_COMMENTS both positive and negative ion mode separately. The parameters for negative mode
MS:MS_COMMENTS were the same except the spray voltage, which was set to 2.50 kV and capillary
MS:MS_COMMENTS temperature to 380°C. Metabolites were identified from their Thermo.RAW scans
MS:MS_COMMENTS using Compound DiscovererTM 3.3 software. Extraction blanks were used to
MS:MS_COMMENTS determine and correct for reagent effects, allow for the creation of exclusions
MS:MS_COMMENTS lists, mark background components, and filters the background components from
MS:MS_COMMENTS the results table in Compound DiscovererTM 3.3. Pooled QCs were used for initial
MS:MS_COMMENTS compound normalization and identification. All non-identified compounds were
MS:MS_COMMENTS removed.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak area
MS_METABOLITE_DATA_START
Samples CTL_12dpi_Tect1_POS1 CTL_12dpi_Tect1_POS2 CTL_12dpi_Tect1_POS3 CTL_12dpi_Tect2_POS1 CTL_12dpi_Tect2_POS2 CTL_12dpi_Tect2_POS3 CTL_27dpi_Tect1_POS1 CTL_27dpi_Tect1_POS2 CTL_27dpi_Tect1_POS3 CTL_27dpi_Tect2_POS1 CTL_27dpi_Tect2_POS2 CTL_27dpi_Tect2_POS3 CTL_27dpi_Tect3_POS1 CTL_27dpi_Tect3_POS2 CTL_27dpi_Tect3_POS3 CX_12dpi_Tect1_POS1 CX_12dpi_Tect1_POS2 CX_12dpi_Tect1_POS3 CX_12dpi_Tect2_POS1 CX_12dpi_Tect2_POS2 CX_12dpi_Tect2_POS3 CX_27dpi_Tect1_POS1 CX_27dpi_Tect1_POS2 CX_27dpi_Tect1_POS3 CX_27dpi_Tect2_POS1 CX_27dpi_Tect2_POS2 CX_27dpi_Tect2_POS3 Left_Tect_SHAM1_POS1 Left_Tect_SHAM1_POS2 Left_Tect_SHAM1_POS3 Left_Tect_SHAM2_POS1 Left_Tect_SHAM2_POS2 Left_Tect_SHAM2_POS3 Pooled_QC1_MS1_Tect_POS1 Pooled_QC1_MS1_Tect_POS2 Pooled_QC2_MS1_Tect_POS1 Pooled_QC2_MS1_Tect_POS2 Right_Tect_SHAM1_POS1 Right_Tect_SHAM1_POS2 Right_Tect_SHAM1_POS3 Right_Tect_SHAM2_POS1 Right_Tect_SHAM2_POS2 Right_Tect_SHAM2_POS3 Blank_POS1 Blank_POS2 Blank_POS3
Factors Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Control Sample source:Tectum | Treatment:Crush Sample source:Tectum | Treatment:Crush Sample source:Tectum | Treatment:Crush Sample source:Tectum | Treatment:Crush Sample source:Tectum | Treatment:Crush Sample source:Tectum | Treatment:Crush Sample source:Tectum | Treatment:Crush Sample source:Tectum | Treatment:Crush Sample source:Tectum | Treatment:Crush Sample source:Tectum | Treatment:Crush Sample source:Tectum | Treatment:Crush Sample source:Tectum | Treatment:Crush Sample source:Tectum | Treatment:Sham Sample source:Tectum | Treatment:Sham Sample source:Tectum | Treatment:Sham Sample source:Tectum | Treatment:Sham Sample source:Tectum | Treatment:Sham Sample source:Tectum | Treatment:Sham Sample source:Tectum | Treatment:QC Sample source:Tectum | Treatment:QC Sample source:Tectum | Treatment:QC Sample source:Tectum | Treatment:QC Sample source:Tectum | Treatment:Sham Sample source:Tectum | Treatment:Sham Sample source:Tectum | Treatment:Sham Sample source:Tectum | Treatment:Sham Sample source:Tectum | Treatment:Sham Sample source:Tectum | Treatment:Sham Sample source:NA | Treatment:Extraction Blank Sample source:NA | Treatment:Extraction Blank Sample source:NA | Treatment:Extraction Blank
(-)-cassine 7886.807216 127743.6866 41543.67281 151160.6812 129551.1559 12682.28642 127169.7751 31882.16524 149432.8387 641941.9254 586324.1495 56975.37973 121497.6529 253189.1976 92438.77783 37741.82447 144825.1229 35627.34035 32158.77422 13128.19653 16786.54464 55346.69932 42280.73407 668043.2861 353065.6505 181772.6557 194506.694 587726.1154 39187.11579 256770.2972 13596.41485 32788.79552 18425.23156 405258.625 14896.18464 24061.45472 12502.89646 30086.82329 55720.96734 65190.38904 10589.20616 7530.514088 41964.45732 8575.769733 14752.77827 6309.963063
(-)-Lupinine 2792081.711 1177122.101 1911508.144 3879716.493 2559362.522 1004068.042 1693973.469 4153521.369 3906627.026 6972402.265 7496388.777 7108147.633 4115964.9 11626627.38 3012995.645 3574131.346 4555219.042 3345822.037 3241124.052 3068903.953 2575080.486 11082779.56 22255452.3 4629198.447 5123350.321 5900015.097 4028067.42 10357657.26 3115180.791 3547029.394 1533871.305 1265630.249 2296119.639 2797568.693 1710451.406 925065.7318 996727.4853 2490010.574 2697984.548 2084180.536 4164312.755 4535135.503 5813756.619 297481.2151 258601.5922 135599.9927
(-)-Salsoline 77462.25556 287415.7658 97864.17056 23728.52989 61291.0873 44990.37684 3852.662302 3502.522851 3510.692469 168127.3061 1552896.866 266188.3049 19323.15003 129074.4878 281399.6627 4225.14617 30441.76784 6797.241827 53713.75797 121026.3898 218466.5935 10741.3488 7360.734021 5482.849331 4510.653981 3488.537468 478969.6148 5508.717694 3678.551976 3328.114224 86559.2419 511895.776 282830.976 5378.010194 399582.825 1069125.666 672671.2937 3300.093579 135172.9318 110955.6649 307826.1757 97657.6188 577822.7569 5516.27025 9198.965334 3585.85054
(+)-N-Methylconiine 6904520.037 7602718.574 9906654.519 2176966.868 987937.0342 856933.5217 87040594.07 98084036.09 138017742.9 6020969.74 3946231.499 6572655.516 3508945.323 3244341.468 3783825.345 2366486.584 1889476.795 1233213.33 2066793.881 1155530.936 2038829.464 3188763.029 2961877.302 4965839.086 15146417.58 11962786.67 4490793.751 9036335.915 3040744.128 5683243.03 4620362.92 7070186.649 4504167.616 4377417.174 7904806.471 3062617.081 3046592.347 3663245.635 6759550.219 8948572.072 803339.5683 1552380.742 1184632.608 508066.9734 449938.9205 393868.679
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol 1782860.232 420516.6999 1391856.61 1384032.817 1121602.642 522076.5202 4536258.852 3556846.403 4540407.503 9790862.78 9471805.416 14831865.7 4258461.442 3510640.364 2217555.262 822382.0617 1761500.931 717975.0648 1320994.393 728594.1092 1380035.326 1200102.225 1499251.139 1743284.191 2424785.981 1909240.569 1615666.55 2722013.801 1760896.557 4194380.418 2938755.476 1745474.424 1004879.358 2163729.829 773849.6971 1925611.184 1299000.514 2306786.654 1738877.986 3351293.962 4663306.217 3367857.149 4758393.728 298010.6436 134193.7317 162824.1874
(24R_24'R)-Fucosterolepoxide 524519.3948 414218.5106 959847.9649 464501.6647 573091.7845 840990.8711 28693.57128 91786.68678 89882.24708 108054.4802 27571.35993 151744.1846 694260.9028 826943.4405 135913.514 608062.6375 122015.6597 257441.5012 257440.4538 2258912.016 206617.7418 216908.3462 201682.4732 48203.75794 147001.1213 1407079.693 1499725.785 629490.1609 100090.4902 608429.1863 428959.4799 218187.8132 310936.5647 1002331.255 3948103.355 814505.9048 513933.0485 3452771.709 512834.3506 421151.8842 429308.8602 371132.8391 472777.0334 7081.823719 3871.536608 4708.569055
(2E,4E,16Z)-1-(1-Piperidinyl)-2,4,16-icosatrien-1-one 118856039.4 70392915.24 90391274.97 28800403.03 21126485.49 43897973.27 65930455.86 44927725.23 62271168.44 31463395.21 54407407.38 32289039.93 35691742.1 38731644.76 45984486.93 436202891.4 380232977.2 404234341.3 34221477.17 27606799.94 12316185.18 41246687.67 89608417.36 45380408.12 90967361.21 73171027.55 35427314.46 29542833.41 92506828.75 27637940.35 23489731.13 42053159.44 46127044.9 148250238 113815116.2 59966840.21 64618122.46 108436213.9 25148445.61 44310868.67 23298275.62 28877655.62 18090341.33 3644230.127 5243377.081 6264333.766
(2E,4Z)-N-Isobutyl-2,4-decadienamide 95143.53914 26347.0693 39851.23363 62617.84174 20643.66298 30321.9422 414164.7555 235239.5846 484610.3052 175877.5405 593803.5104 487109.9533 118474.3688 58013.46411 76844.44433 127111.582 93281.21261 33843.78184 55402.45148 41211.91173 148166.5564 120751.2415 91183.85837 210940.8302 351332.6279 163890.2769 160862.2292 654612.8232 292022.3323 427253.5199 28696.40527 53981.80811 102224.9544 88934.08414 31558.65384 7413.955657 26094.44444 191158.9717 308139.2168 126915.4909 12863.9388 14521.72771 23684.48023 23178.37587 25040.96603 34682.36909
(2E,4Z,12E)-1-(1-Piperidinyl)-2,4,12-octadecatrien-1-one 276531347.1 128363326.6 261376886.5 152597116.7 123476314.4 126030426.9 258660226.1 223377799.6 154444391.7 133663257.8 81997027.62 105306944.1 119163741.4 88194594.94 110786055.7 734578877.1 995962595.2 986466370.7 155167339.5 280132068.2 78868801.21 147274929.8 333736334.9 131625938.6 224934250.1 303297026.2 334908220.7 64849140.06 281855156.2 106811973.9 142329334.4 107855064.8 183587699.6 425774110.1 197459528 192959617.2 302479151 356187392.7 69542463.12 178106098.5 86517030.84 166023090.8 75689418.64 13787804.86 37057365.04 30880468.47
(2E,6Z)-N-Ethyl-2,6-nonadienamide 30661.8621 18302.6503 31982.16323 10212.19498 15789.59727 15683.49263 120371.652 152747.3867 357096.5711 442775.1464 335325.6134 325361.0206 140666.6882 143370.2335 59893.69159 30923.33986 100809.4229 33981.36317 46432.70469 120070.7392 140837.3384 74087.80352 100020.7164 330434.1713 341677.3478 1035593.525 180297.4075 305397.5594 114481.1091 202999.4339 270004.0434 25658.07837 12094.63868 48184.57751 77844.47079 34796.65083 36309.97116 135276.954 265764.735 105083.5993 30091.67153 91182.77164 35571.90743 16091.51028 18696.67126 18184.63398
(2R)-2-{[(2R)-2-{[(2S,3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoic acid 78074367 12127709.16 32104197.33 21454124.72 18285146.81 7776299.487 89956883.91 56299489.25 70765107.9 20399611.2 25702750.12 47309617.01 19553507.33 18617762.79 26869757.35 87342426.45 68812510.74 155835591.4 13701972.12 18828102.63 18771351.91 63296205.67 122313956.1 90052952.13 42741707.75 62573019.8 10644284.74 37439664.39 15333881.9 79914592.07 9129011.06 14861511.13 15110737.97 43555014.09 12183286.91 2598911.653 38000187.11 31782169.4 18392080.17 27560299.98 2086814.21 14113270.06 3376958.131 2947979.091 4082123.889 2044487.739
(2S)-2-Amino-8-hydroxyoctanoic acid 175688.4531 40492.49625 145256.6362 562005.6106 1006691.539 127223.9804 739790.2568 613435.5927 113912.68 128556.7512 218021.4317 135398.1861 154603.9246 206739.2376 150125.1386 213644.1988 50670.69377 19000.08701 114976.08 125105.8569 168152.5069 238455.7792 465518.1093 417665.2265 366964.9339 330019.8226 81872.6966 157948.0022 129280.3261 853405.8568 66840.66543 232146.7268 125345.8599 248162.3818 54303.80415 132025.1515 47684.26541 52656.72433 494433.5576 163381.2555 216978.056 91749.81917 79527.87433 38378.02479 54163.59127 46094.53312
(2Z,4E)-1-(1-Piperidinyl)-2,4-icosadien-1-one 24666215.45 26347956.33 19283607.34 7579618.804 7482375.344 10218196.6 6410172.075 8828070.813 13712174.94 9166400.138 7540158.458 16641639.19 22145723.97 8008024.256 11205350.61 82239140.62 29584549.85 36100369.58 10692762.21 11390066.41 7370910.155 9674454.479 12326483.37 6891786.75 23049171.33 21557740.81 7648301.555 10088826.84 20972923.72 9908032.897 5667402.843 5600497.458 8786609.166 18543083.54 7115774.521 25990299.04 15336381.21 17424107 6031018.369 9082093.744 20700440.66 6666304.381 2263802.278 402363.6358 648567.8167 370588.7388
(3E,5E,7E,9E,11E,13E,15E,17Z,19E)-5,9,14,18-Tetramethyl-20-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3,5,7,9,11,13,15,17,19-icosanonaen-2-one 1566764.252 60345.70652 89534.62042 350038.0293 527504.5916 89467.55332 271071.9911 301668.9743 24321.93437 359711.9975 223158.9894 744658.1945 373869.6648 129453.355 121928.9287 476402.1872 64719.8118 565675.3368 641198.215 49671.18633 110961.6857 333817.2897 142844.8002 133427.5934 440720.5842 54491.32365 329994.5067 474902.8729 171123.4053 258996.1383 43798.56395 47311.15128 63318.05839 669132.596 37293.92426 27119.04172 150255.0978 363675.0937 17510.54261 100325.6025 35598.65561 306120.5986 27763.43102 6511.99355 9713.528218 15558.44192
(3R)-beta-Leucine 351010543.5 425884712.8 449087685.4 209984128.8 285044664.5 314331754.1 67202010.69 93795162.36 40771732.87 86811714.85 65751417.53 56539452.65 167082282.6 248811492.5 65703730.87 215723346 183891653.5 395899754.4 322020728.9 208973452.4 186482824.9 224840953.5 90120311.8 60780570.55 37757066.64 32361866.46 155064355.9 211738964.7 124146531.1 103550364.1 116006854.5 150418351.2 134080429.2 31552347.99 271356400.2 246833624.6 263767738.9 63676032.87 298114943.6 289288234.7 302461205.7 354441372.6 344988152 18124649.46 9673530.872 4095032.928
(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoate 3004390.387 2718084.632 1834572.998 10869765.07 3412532.4 4012105.559 27880.01165 51235.19095 106171.5871 293819.4637 209430.8451 268502.7302 3142133.762 2070458.415 135240.0526 935520.3467 4020463.972 5330956.387 2546419.62 6702430.7 1077611.091 65720.37485 53210.94294 38061.23488 148146.6257 95566.89406 311787.5545 190071.5234 326075.0284 154300.3414 7331703.842 1385857.692 7075601.368 532254.4867 1721825.176 825985.7782 3631265.98 991413.9329 3825591.991 2565556.83 5774153.99 3626269.316 2363409.283 14993.72219 72209.59304 12722.15257
(3Z,5E,9E,17E,19E)-1,7,15-Trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(4E)-6,7,9,11-tetrahydroxy-4,10-dimethyl-4-tridecen-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione 1465617.816 7376334.502 8290324.491 686557.4934 102834.76 296931.3127 66119.49572 55963.26133 42398.37427 86492.20495 54450.48436 219825.5498 55812.1744 139230.3316 32930.97763 4975530.589 3479952.564 3603429.266 349430.3206 146877.3374 83931.41904 856192.7782 183058.7718 105026.2679 677150.025 201124.0082 125766.0212 61030.98945 43434.18964 41757.91262 111219.829 236062.3257 118379.8457 443261.4168 348362.9282 2532785.127 477039.5596 154137.3994 211551.8741 114986.7095 45409.7046 65732.98363 56949.74604 5952.567589 7694.25156 19352.68334
(3Z,6E)-N-Hydroxy-2,4,4,7-tetramethyl-6,8-nonadien-3-imine 26040.29159 31039.11385 46003.14507 288605.6618 84373.74992 42921.51283 313398.863 723164.2449 1154009.441 262271.8762 398445.4143 1518594.383 440967.6484 294064.45 351257.2658 219945.5804 84844.39389 269816.8962 53509.17712 457647.2794 128568.8159 301484.106 151600.7161 630465.6822 848997.9026 909595.3316 294793.3257 1641995.402 317032.9177 354792.0642 317529.3893 1400120.422 289937.2628 256106.9493 55516.69168 61544.67373 639689.3347 1477442.916 460590.683 219742.4447 92252.09608 62106.20272 97949.85283 74293.99912 43371.98993 25241.66519
(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime 234140058.4 186524059.5 150181624.6 177268546 133745601.7 130675966.7 141765927.9 182942065.6 55570104 190042176.7 333173133.2 452969115.4 276902810 147182309.4 17066695.25 205774083.9 80669625.69 209095877.4 138910737 191581253.1 137374483.9 341253849.6 486778992.5 166975894.4 416078901.1 391033668.8 204626823.4 196719189.2 172845495.4 147243257.6 168327068.3 143208273.3 98527082.05 372434216.1 216607293.9 747949813.6 273079515.9 392536462.9 217610895.1 175209707.9 1672990376 338633201.9 262798143.4 525775.3949 562247.3798 619811.1083
(5S)-5-hydroxy-1,7-diphenylheptan-3-one 227454688.1 98077125.33 63243693.63 129639960.9 72422991.9 56085275.54 184206813.8 231000018.7 155554583 102106839.4 69451125.71 121522155.6 153124279.8 97741693.4 74188945.1 738956741 198559827.5 1350626637 60000301.37 227168626.6 77406067.24 81515038.42 169431269.3 196956890.3 397273963.4 251843614.2 106277679.7 196215825 274980202.8 176461843.2 57146326.88 91474652.37 28173058.82 248889534.3 65056528.93 76094053.4 151164432.4 105390592.6 130400017.4 57984987.01 75434589.15 148175966.2 34618872.11 15809828.35 28416857.44 22747235.43
(7R)-7-(4-Carboxybutanamido)cephalosporanate 61996.81849 185099.1376 71460.55814 61901.04633 38993.4564 190603.0434 729359.1259 277363.4344 525622.4931 72623.36726 23221.46575 177453.7555 104135.4029 367047.7238 78426.70231 79548.17377 48707.87725 65013.38422 165846.0006 60384.82844 36325.93825 2095360.99 300332.0823 192173.7235 131033.2294 3012273.409 265419.7488 614897.7609 61131.69535 246214.2227 70886.26362 35502.27421 29557.1081 113494.1345 110115.6287 81215.53853 83798.99377 135161.6012 106697.3463 49617.47428 5103.017566 26343.69651 12699.43804 115978.4822 51034.92881 98056.20183
(cyclohexylmethyl)pyrazine 1482919.805 1777736.605 1059787.558 18766100.52 30334670.41 31834108.3 875775.8064 1135438.911 2155831.173 1092102.121 1069954.087 1577060.256 4066239.571 6317465.228 968844.6593 775717.5004 1392325.629 1317915.541 2764482.635 1963438.984 2115170.656 262940.831 803026.5588 856758.5756 420951.8586 1066329.869 615812.3971 7208555.892 4848575.936 3297452.122 1105314.027 3790446.219 836984.6077 771687.0527 3844904.416 652827.1088 1479445.692 1509636.212 1885899.689 3961113.198 730561.3898 683552.9294 553973.6761 253081.1275 252990.8789 147945.0278
(R)-2-Methylimino-1-phenylpropan-1-ol 408669.8303 225293.8802 261403.0249 526107.1953 389848.7848 391443.2144 203420.1193 1734763.273 1131488.381 892947.9847 1692695.105 260585.7411 185080.3995 429316.9147 740209.3556 760059.9073 159538.0441 426758.9147 246479.392 169062.5837 373610.1487 950096.402 316328.4398 1406757.631 1906777.806 1517115.125 248672.4755 466688.836 1609758.064 3281287.717 2774204.234 263878.7493 437946.8657 287758.0314 1126589.21 222680.3888 482019.9358 1301096.893 1506937.633 724751.3081 517143.6947 262914.2135 484621.8309 21732.61512 33517.9148 73300.60931
(R)-6-Hydroxynicotine 384165.7089 165902.8729 586595.7489 508533.2095 309447.2431 522489.3416 970001.7693 745231.3023 759928.1595 1283580.73 2398019.609 1059490.473 1159631.146 528800.9217 421659.3154 219310.2193 498571.3741 306847.3843 572573.12 369430.065 512844.4621 1556953.915 752543.2837 878215.4543 215262.5916 242494.8862 868169.0297 1248482.716 516624.6459 669944.5905 2421206.378 819140.4426 953888.5828 744048.4435 573125.9591 197210.8066 472873.7558 1358101.444 852716.991 508532.4346 1363527.984 193291.8309 1261826.474 58571.92622 47057.82457 38814.22137
(R)-Acetoin 2713024.256 4439410.016 1595400.86 1817754.944 1306107.007 1308781.802 1878009.159 2677373.241 1282954.598 1872141.231 2304293.506 2034535.219 1435012.3 1832819.866 1736214.577 2877967.588 2357379.086 6242528.718 1776515.5 2061785.914 1345370.526 1564325.667 4444679.565 3035104.847 5162460.373 2316802.86 2072458.366 1106240.63 1835203.463 3861744.957 1011437.15 1252374.993 1345456.003 4806732.292 1216510.314 1718928.471 2732695.489 2667169.147 1562426.144 1686538.176 8740745.821 2384781.677 1357817.52 284283.2168 231557.2446 204065.9554
(S)-Carnitine 1875893.752 239954.8442 524090.7386 775937.2273 1673217.53 538454.331 9034.024753 18501.66883 34669.66675 220244.8351 304464.8462 288231.4871 319063.9994 333196.0133 987379.7159 450525.1985 621835.1793 2436448.587 441773.0385 1438177.048 1771616.236 16870.0173 16417.83037 12030.03299 52244.30605 33222.69046 193644.9879 14004.41488 8244.46925 28814.85495 1816828.522 374292.6234 249896.7941 15175.52466 216916.349 211593.397 214460.9732 17165.72479 335109.3132 2554505.682 842830.9947 305486.4661 485410.0146 25884.75885 74717.5588 4095.055121
(S)-Nicotine 2735651.081 431831.7004 2117520.52 3495454.037 917915.5994 2117757.563 10026039.73 2104330.885 464476.4035 2311173.038 2168004.739 202480.7862 1801093.791 366912.3834 2221430.66 2393195.071 1546623.869 1041523.096 745947.377 1400888.199 713121.4353 635200.4457 7395092.3 2036429.968 4487201.872 6908309.338 1733718.329 42251283.71 13504098.11 3929214.191 989611.7792 2101964.11 1217587.323 1999010.428 1859961.402 1453554.944 1506056.591 5425998.318 419384.9094 761533.179 454785.5116 881694.9235 1589820.07 396308.9331 579599.1245 505531.7142
.alpha.-Naphthylthiourea 875489.3309 24408.62486 777738.5227 870321.4825 649188.1903 500820.318 165255.6046 1056236.467 206660.0239 3180791.996 5067308.193 12722436.53 5068331.662 1316455.092 422848.238 983925.6773 284569.6396 2268549.774 2133853.436 5672074.191 2306982.602 180410.6678 528151.9267 122377.0024 3232023.467 2684435.787 7636270.533 3149761.499 1441278.437 1900623.899 1782567.278 998388.9445 228025.1784 3499950.436 788920.8588 19959987.71 4983806.543 6827072.856 1794501.809 503568.8457 6407050.422 3048748.366 127681.8681 3680.581716 4091.151854 8531.672943
[FA(16:2)]N-hexadecyl-ethanolamine 22952337.43 56825476.94 56144396.97 10116655.77 17000302.42 16622711.32 5745891.911 2207964.227 3040092.689 4793132.751 48579959.47 7785258.422 4755105.387 5650250.071 1793989.516 7755874.288 7676197.688 13563823.16 48788896.1 32127857.49 9242199.484 8504705.231 18487979.36 18620077.8 18136003.14 19571318.16 27420109.48 8249032.877 15080181.21 3058103.849 5342629.696 9449349.683 9304846.254 9935384.298 53307129.75 22975277.7 48986167.36 25073389.55 11675523.07 33720572.97 23989257.76 32345033.92 28167283.37 264032.4156 473252.976 408775.8918
[FAamino(5:0)]2S-amino-pentanoicacid 13781914.42 23293283.18 17676284.34 21066714.73 13949719.64 19635521.22 65906744.77 61069668.14 27532995.46 19712554.8 65802151.79 23290116.46 31198495.97 39735963.82 28043132.66 27918300 15539896.42 11342187.44 22939634.4 22233364.74 19596578.62 67749432.43 45422665.04 66300976.13 33340488.25 34236995.95 21126925.59 42745591.42 61358541.02 39931405.72 23058742.76 26654264.76 17610971.04 32804972.28 64186935.79 86151196.8 53397802.69 53675979.68 17948855.21 19730090.02 72623324.71 41762266.19 54346453.2 4973759.356 7241320.751 5436523.4
1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 4364845.241 28292171.08 24091959.83 2426771.596 12870758.72 12943867.1 734901.2301 361629.6036 291907.2448 896384.7416 201335.5064 1254071.648 502143.5404 1999036.095 826880.9665 878386.274 903470.4879 363629.233 52950.00668 15793117.55 7897670.112 1127918.265 1384157.3 1051433.107 1865578.437 920525.1063 41380733.36 703732.2823 309556.6416 203826.1798 60464661.77 13899734.8 67968259.12 782197.2925 15758673.56 14243157.76 25492630.22 9539672.492 34673196.11 61128561.69 37390070.29 70940995.65 10096930.37 25569.79706 37979.7428 15949.41737
1-(1Z-hexadecenyl)-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine 13375943.2 28292171.08 24091959.83 2426771.596 12870758.72 12943867.1 568862.7013 544742.2079 441963.9493 5363988.534 480737.6563 1254071.648 7384751.386 1999036.095 605228.3316 932283.3665 1315049.028 590509.4522 13977830.56 15793117.55 9007701.892 1378166.56 210730.1053 217120.066 3300175.143 966529.2962 41380733.36 950108.4707 309556.6416 389473.8045 60464661.77 13899734.8 67968259.12 782197.2925 15758673.56 14243157.76 20368907.76 8199954.323 18835329.8 61128561.69 37390070.29 70940995.65 57197907.4 79536.68293 95808.64923 72402.80975
1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine 5683395.326 8718633.117 2920662.126 1415910.219 1402250.507 1499590.915 446665.2511 440589.3203 325077.1835 3067527.992 4471557.135 1690479.113 3444146.764 937025.4643 575626.0598 680868.9892 1079261.172 251393.9787 2900313.332 5418360.689 802420.2685 977692.3316 664606.9845 1482904.153 821532.6749 579222.7892 16769922.34 723377.878 358747.18 220059.447 29926986.48 27143916.33 32869769.92 1240166.504 8273804.673 4766420.808 6424961.496 2627360.947 31924482.81 26077306.04 16469664.36 28808191.52 25747266.07 93646.76766 95401.47813 33505.57166
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 7158940.383 68828838.12 49479495.52 306516386.1 100764278.4 123209496.7 102337.6876 91823.48473 266739.1975 284553.0493 1579702.774 221444.9437 322667089.6 61428365.23 97655.32506 51404466.42 54564563.94 58144191.75 68508387.72 43147478.99 30543505.38 1394173.862 458178.6032 637709.3207 550443.5246 1725705.761 8792691.727 2630026.671 1163353.095 1546807.422 18109788.99 21607519.61 18591567.2 4010772.213 39446682.31 18425298.25 30862515.66 5550827.625 21678488.32 27212084.63 29618519.05 2159973.752 6843523.355 21626.28409 35792.28943 16108.64468
1,1'-(3,5-Pyridinediyl)di(1-decanone) 5514489.449 5014082.752 9680196.798 3875798.754 3922180.364 4966557.388 2949419.195 768433.5638 727582.8075 1034404.556 891793.6552 958030.294 1003279.711 1944466.949 1170392.873 41937167.52 66371036.57 13230995.01 5654406.595 2232175.853 1432415.9 3832783.113 3136065.411 4916929.586 4326043.483 4989563.987 1370987.046 2153640.417 6535927.019 2340248.227 1318598.957 4908299.311 1978546.735 6398386.982 3882555.075 4775799.237 5909457.696 5128489.698 1930937.386 2438182.363 903629.2603 1678228.202 1364480.502 208418.4523 132383.565 80349.87985
1,2-Dihydropyrimidine 5850295842 9663107700 8864491034 8383071801 5835535978 6468540525 1365302646 2275347463 2012611166 7289887284 26181512511 8301716873 8026734246 7258333526 5764737710 5707617774 11656945923 12258578981 6259949270 9345804596 14769771879 2387269294 1849828613 2612218803 2229990880 1901210065 8658004397 1875227105 1371566317 1748245424 8159307002 7573523982 11335598468 1823880929 12234941487 14633110752 9762449913 1408769119 6676456742 9848388729 15714634966 16671717713 12349394411 97875557.18 427557084.5 106297750
1,4-Dimethylimidazole 119210677.8 103672863.1 108098499 170427307.3 115405334.4 70036246.64 32038288.31 51215557.81 70157332.94 278317117.8 172960949.3 222585519.1 116399470.7 146354893.8 235076635.7 69612283.81 97200598.98 101880688.6 246486354.8 80372925.12 105604196.1 100331008.5 27123560.53 32704641.41 30782164.49 50464172.67 156320296.9 131341300.1 20056010.14 40322412.78 92342411.87 105680233.4 143638397.1 31269911.18 109672339.6 86675811.54 71560586.8 26469679.51 64380706.83 153911642.1 136545229.4 160070317.9 103163613.8 31452512.37 9096335.195 7730769.452
1-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine 7235055.147 6146664.75 4706468.097 10930189.72 9583130.167 9334743.013 70134.06612 354647.6205 643352.108 292666.4319 216829.7703 266928.2983 9480686.757 7729207.698 203767.8675 274704.6552 3992092.128 3274547.388 5974854.815 5176604.208 2807577.431 45006.79841 54140.48658 126376.9238 192990.9823 117621.5204 357594.5792 164713.0643 47682.59741 80459.30956 2025987.624 516862.249 367015.5565 84960.79931 1567192.358 1809557.037 2942235.661 191877.9721 865303.636 3267340.311 2417782.739 3581465.645 708633.2896 102713.7666 24070.41755 19307.17434
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine 455246141.5 407766788.4 321438093.2 837615086.3 652704164.2 665523436.7 594315.3903 1764488.929 1250359.852 7500731.875 7031753.984 8274362.737 493625508.3 435538482.1 226880.828 194523723.5 293499777 233567163 438389406.9 390099715.2 66835210.66 1760816.364 4829403.493 5617786.023 9119558.336 11091257.58 92644584.32 1169918.886 16526415.75 21438735.94 130547874.6 149517798.8 131149058.9 25840264.58 213075547.1 126535459.9 190211692.8 18463832.14 167899305.7 191082902.2 161705298.7 237801427.8 242105268.5 98640.85405 23517.44419 21739.48045
1-[(9Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine 112897463.4 95439648.76 79020950.16 3346832.257 95685962.6 97131829.71 271785.301 277320.3474 45806.44548 610211.4196 484357.6727 517445.6793 36779400.69 21858417.8 261311.2799 5878421.516 11144570.89 6126987.671 74396254.76 54253308.57 28406691.47 2022833.043 1637549.749 5630686.865 4214635.136 3794020.823 16505349.84 8153396.642 4025410.023 2418696.697 107091177.6 121257155.4 124038396.7 2023934.37 57505283.06 32339917.5 52555439.31 13350721.41 13564251.96 145582430.9 67311277 103106215.6 102184225.4 39023.41307 30802.32625 16086.05578
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine 897256195.4 753619931.4 626453721.1 23751747.38 648021821.3 123016022.3 6715088.119 13045457.83 9091859.23 68445220.86 65642936.4 66855840.63 863000457.2 371432195.5 202065.8624 54805245.38 78592436.72 55067242.95 592121887.4 517821123.3 259238601.6 5800586.925 26702834.14 42770239.33 25195720.27 52438071.97 543061187.8 35282774.87 34311288.68 28917689.72 1416251888 1595745883 671481538.6 36632920.89 562433295.9 325860350.9 478514080.8 90647474.21 1431243341 1203148843 609928148.5 942036351 1067713964 57274.9069 10825.33509 29715.58555
1-[1-(1-Benzothiophen-2-yl)ethyl]urea 10380638.33 1634254.403 1541042.952 5466975.604 2430770.644 927652.5352 1408302.199 1610436.226 424772.6676 4629669.551 7006118.304 6572901.941 2018517.507 1465390.863 611023.2318 3469315.158 611086.8299 4100785.789 3172681.731 1070574.808 1218719.199 1532344.195 4497660.218 2008007.247 2774761.49 1225033.367 1306398.745 6393190.385 814777.343 562680.3125 1832665.403 1446539.348 1088271.524 4597893.867 1143087.138 21069452.18 6287630.789 3199684.487 5068302.176 1132206.214 23017618.3 4807818.408 2622966.318 22410.97564 46067.47473 37692.99746
1_2-Diaminobenzene 825446.2991 320659.1922 524173.6881 574048.3656 206098.9485 102154.4771 1528401.017 3883896.759 322565.6353 552735.3962 1285478.805 429363.4828 591028.1233 313761.3206 1573557.881 333593.7002 1029021.809 387013.3697 269601.2641 244427.6296 430104.8166 5279804.808 348350.0732 1613395.345 1530895.855 1069878.42 1311788.4 5786284.254 453640.7251 949394.7735 1346357.856 861630.6773 1500527.769 666481.2331 853795.3651 473923.7128 729267.6426 263519.5691 473111.0637 1438786.616 478974.9072 674392.4304 383286.2223 82382.90728 96917.94846 206206.8917
1_4-Lactone 888720.2349 257957.1361 834330.0523 547222.6681 1780057.331 150558.1421 1429004.046 1636021.514 1581820.901 1238763.283 513689.6404 1663521.932 1099214.77 670014.1871 716607.365 1060054.175 344384.9069 870195.5217 764427.3713 881930.6016 574337.9667 200391.9674 948894.1924 1399037.783 1002182.668 1951484.61 795490.3062 137377.4993 581665.2355 3920296.99 292890.6057 475413.052 386666.034 1186210.411 438166.0796 1880665.757 1268834.671 1709709.085 1899044.718 513278.0728 4619760.477 553260.8106 1153992.019 70517.33107 122295.4602 228636.3906
11-Aminoundecanoic acid 503070492.2 406179513.5 364929127 804359382 471134737.7 583835955.6 41066386.07 109709553 52964541.94 1164733033 779578372.4 784353836.8 583428097.9 709617909.5 29452810.54 410501931.3 585935532 381751267.7 390143919.8 376473428.6 239751182.2 77470376.87 76027008.57 42919665.08 62353356.8 76409877.64 314725683.1 111057492.4 62199161.49 66276560.87 505406113.2 355267095.8 424561912 79707661.47 510334612.5 373296880.7 416848920.7 90902510.01 727549222.5 678199740.7 583620639.7 706671961.7 525030497.4 4050507.871 2946199.852 829228.4736
11-Nitro-1-undecene 15612338.46 21741776.3 21023784.05 15729970.2 17572380.59 81930326.04 197609.3796 120629.9277 283063.1739 301927.3072 204505.9175 256557.9014 44237324.87 27314401.21 229526.8464 3184975.543 3793323.511 6150795.488 38750250.76 31365633.87 22283745.36 88047.56549 328727.1042 394879.9742 402393.8311 451818.7097 1635747.373 1306838.445 11718059.81 13437427.73 5199916.254 7416295.503 7584199.925 11037624.47 14514459.76 10724661.58 15131126.34 471307.7424 6142600.492 2560978.408 7341376.226 8664174.716 8603860.187 72970.041 13031.93485 33753.96793
1-Aminocyclopropane-1-carboxylate 5177157.784 20902484.61 13252700.21 2767476.442 5382074.799 11788621.04 75046.11844 49653.57049 56572.0689 6934886.881 279337802.9 2522313.917 342857.6164 6162872.426 5645751.855 1306680.364 3673345.783 4377956.443 2154697.267 9855803.257 26977766.76 473921.314 142961.2379 38520.96325 36015.63404 52574.29598 12619325.15 72645.69999 29533.16152 84645.59451 11783837.42 968315.9794 16790048.75 41923.95539 39859069.06 17630099.97 1601263.739 76998.31059 1728461.063 2733622.417 31910224.01 1626553.539 53056923.21 12622.44689 8310.724051 7107.7396
1-Heptanethiol 122860.1496 128140.8197 151110.5944 421816.0034 259397.9795 141190.5408 11687.46089 15613.69103 26143.57368 130191.0813 1269939.029 182399.3179 269910.1576 338860.1989 362786.3508 179388.7164 166877.5628 214037.9363 124469.6408 181786.8305 144548.1598 25953.974 19073.37774 15125.74673 71974.96358 32434.75363 190657.2209 16658.47307 11211.09142 32831.09498 192439.1837 830131.1954 340881.8424 48771.3392 110897.5437 218128.1237 213943.403 20132.87837 169161.132 123320.459 1257698.627 75585.59869 236420.2096 3609.641406 113457.3197 4952.706899
1-Methyladenine 2036748.65 1012806.067 1887533.682 3933641.281 4192834.063 799641.5385 8907.936495 18243.44027 34185.78077 79421.36526 50561.71735 76222.31457 4501670.17 4338178.304 37771.65597 312136.4272 1739522.75 874670.5472 2708551.27 501068.0862 1178764.902 16634.56177 30651.1373 11862.12932 51515.1301 32758.99999 63460.96223 149110.2415 110289.6267 32016.00102 453447.7348 1629143.639 1309574.076 55454.23064 262290.2767 1099239.043 1355000.652 70707.32245 1126080.431 2984077.616 540894.0315 2180672.263 2491745.495 3468.582077 25463.0409 4037.900267
1-Methylguanine 1389172.713 11367845.27 9457157.801 1457510.654 9164178.944 11395583.73 195529.0582 187238.3805 151911.515 278196.3241 91346.56759 261524.2604 3516915.319 1672599.627 204401.7909 3276704.093 11231553.64 709073.6969 8384392.937 8828597.26 727962.4276 179672.4158 966307.7363 925105.4372 1410593.806 464344.4943 385998.4342 729379.5897 951682.5141 78591.26235 701720.2879 398038.5426 327479.9656 4328075.845 2737884.124 5630295.308 4893791.222 766100.5999 3350411.66 579861.7095 2543695.812 865264.5708 3251502.235 21143.31154 20811.99768 8253.953031
1-O-[(3alpha,5beta,7alpha,12beta)-3,7,12-Trihydroxy-24-oxocholan-24-yl]-beta-D-galactopyranose 264005.1564 779210.0881 576053.7629 3648836.248 684087.9527 451906.0396 30053.92654 83996.1331 103409.7763 117343.0591 92697.32275 115626.6518 1595663.543 449248.8398 86058.53513 191004.0864 235174.7497 89451.62097 2403898.096 771308.2837 198153.5369 19291.5566 23175.07527 15402.93798 65274.02402 54991.20925 73004.5651 77007.76656 8910.158963 109850.886 163612.3994 109939.2565 90234.34548 27469.72504 966224.7592 532471.7876 230387.2262 21936.31832 203991.6602 436701.5061 501112.7705 1047100.76 1045577.435 39779.45232 6649.930755 9026.62081
1-oleoyl-2-linoleoyl-sn-glycero-3-phosphocholine 2585403.388 8060874.216 8061780.124 435460.044 7015898.665 942648.618 153825.7302 26948.80202 182608.8559 221200.1511 131930.237 178302.2739 8992811.355 2857713.328 136791 151027.8682 343033.6558 203895.822 5839751.495 2488475.514 986664.7556 95441.59569 140266.4864 162653.4719 216508.1322 201783.2525 8145718.174 138479.2507 107811.8004 247542.7164 14896653.66 21378518.43 7842942.067 537498.405 5840045.344 3762126.835 2014547.67 446320.9754 20350159.03 4202825.244 1778342.608 12534327.44 17105532.49 47074.21147 11366.4013 8811.95693
1-Oleoylglycerophosphocholine 728927953.4 782843871.6 619256831.9 1248916305 1212263991 1220303992 1340062.395 3395782.818 3107801 14323894.19 11973775.78 13938221.2 895775853.4 775451238.7 280825.4506 362834465.1 501443651.9 431803136.1 224300212.5 559004149 378252404.9 6232073.123 9605056.987 9735724.553 16167501.83 22266647.32 188894743.8 8564683.083 26039814.2 39473588.17 229034994.5 267872531.9 237140039.3 38181697.79 395325826.4 229957682.5 346492719.5 32728854.9 310637229.5 320232008.9 274227915.6 336207040.4 433047181.5 101189.0362 21832.38471 24921.19608
1-palmitoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine 33075504.68 30717947.95 25737557.51 2783870.609 35532182.41 42110773.93 114090.9267 127600.4632 155118.7169 386778.6579 310804.3919 315588.6281 20128027.28 3931909.458 264597.0846 3863084.141 1512767.644 2718664.449 27239453.72 20923930.02 10560703.04 356395.0365 321865.1309 811838.0117 252664.2649 112741.8444 1296617.536 3205489.524 276612.6754 265404.2045 11029524.83 22785493.26 25354496.35 2506386.464 17463015.16 10452373.6 8851106.702 1694268.893 3237831.606 27759668.36 17423848.81 24936183.25 27746236.61 60446.53187 47989.2776 25712.23074
1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine 555326239.8 453065782.5 169799630.2 22855069.01 215689947.2 463748590.4 1145167.455 4448654.473 2269707.27 12580047.28 11159169.39 13458298.73 412183602.3 69998345.12 318737.2039 25167314.58 58159272.16 39137008.49 358647928.1 281678966.4 145294075.1 2132861.685 11922800.96 25395433.33 11139793.73 20376001.17 123096257 38640201.51 16737652.87 14320374.57 535829942.3 215020655.3 628197718.8 10641556.89 17563890.73 168235426 240120312.9 74153100.45 68257494.32 703276365.6 348613831.2 524297592.1 508530985.4 47599.2218 37571.46399 27579.51864
1-Phenylethylamine 1919727.996 15427400.04 2618096.095 3243122.169 5678087.896 8136651.128 14313123.45 12544191.29 5588622.004 6389505.621 9239681.113 5805025.205 5083079.246 4414780.208 9500872.983 4915149.636 8067630.039 2175057.691 3712496.833 5861677.238 1910937.548 13803186.92 14538702.24 5419932.409 13248397.98 6308844.861 4542143.441 29313157.38 9769641.203 7743530.04 10515780.96 3364715.721 31393961.96 5029637.207 3695692.391 2299825.278 22826562.79 20039309.44 2038159.793 12146566.22 2655815.077 56567097.23 3383533.481 5529487.096 1766619.654 1375393.347
1-Vinyl-2-pyrrolidone 664079.2019 601184.5507 7427791.147 653320.0156 671488.2958 7932854.881 9079.410767 12129.50493 20309.65037 440012.8648 251309.2007 219415.0321 529939.7686 699373.3717 90810.55333 406108.7754 447078.1779 378456.0951 2888401.32 2805011.713 808253.4546 20162.35975 14817.16456 9497.685549 55913.79219 25196.95717 573642.8221 11679.10724 8709.342869 15233.35172 1222421.13 896867.864 9862198.841 26360.39528 1635927.558 792904.3347 578016.1067 15640.23824 9619764.446 9174719.65 655028.7986 504620.7768 360839.3177 11181.09187 36537.90266 3847.513227
2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl-1,4-benzoquinone 212555.8895 1112639.551 490205.2377 225858.9407 201500.8117 460674.9639 345444.5878 212416.3104 118958.9864 144638.3302 87239.80015 266161.9825 61793.29069 57887.0916 500151.2404 157439.8287 231239.6412 227804.7017 300356.5484 504288.136 186597.0786 212646.8326 257995.062 202749.4511 71993.33301 891720.435 165766.6325 517842.5102 549952.5277 79060.91284 192635.3999 160314.5275 528207.8211 252208.765 233657.4724 823353.4049 281807.6802 912447.4206 2430064.084 1026939.123 411273.7749 848853.6813 4002038.663 14268.80456 9712.884968 12144.84686
2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol 11268406.02 8984391.096 12993728.23 19611742.6 12667126.36 14137803.95 118155.4349 85039.04694 253985.9427 12503684.7 4130788.445 11344696.48 15594487.07 14096121.8 6059579.717 11230311.38 14202031.25 17026840.79 11581532.55 13342377.39 12393490.11 88904.79084 75461.11979 55293.52781 240130.014 152701.1406 11229610.7 96092.95055 53447.21621 171143.6334 13039565.52 13543446.95 13751025.05 159893.3929 11427560.33 5588248.221 5722789.451 126077.042 11871749.69 12797018.61 8606075.954 10422638.66 12622470.92 17748.70199 846754.8537 62176.34777
2,2'-Iminodipropan-1-ol 3273052.407 490182.7299 12203254.62 7233337.798 5724082.502 7078840.116 200115.7235 1367912.602 1021925.371 3092133.151 3312455.508 18707897.86 3036653.2 15060058.82 873581.1101 9313340.158 15453298.07 7869044.556 8764095.602 12686171.16 3431242.23 35844.34094 209984.0127 150394.801 236628.5271 578520.9771 4159880.545 69747.66003 356328.6298 1847997.838 10849744.21 21233738.04 5968572.471 2007923.147 7133861.321 2479118.045 4022348.193 458160.3532 6842768.298 8847860.528 1379950.728 2830795.88 1632259.833 54572.07696 1008327.268 718673.1911
2,3-Diethyl-5-methylpyrazine 532748.6141 388581.0076 1124557.461 784005.418 438014.2508 687537.6357 849794.6636 9988158.917 12404614.61 2918917.689 613252.2442 1160391.293 937840.5761 1871040.836 517734.3558 401826.4931 565405.5177 867692.1995 2078730.29 1670970.146 1194973.033 1726681.604 800839.5916 2591568.603 3565021.718 2389503.585 949643.4443 1422788.834 1697320.412 4736307.971 2683074.764 1178702.769 536066.3795 1778232.016 1740976.898 1098782.686 549573.5515 2965147.358 1919483.701 1029218.585 729982.268 2280268.745 1486526.337 114562.6822 307326.3569 162468.1336
2,3-Dihydroxyolean-12-ene-23,28-dioic acid 3849.887805 57121.31765 93008.93502 57679.76118 18564.90262 4877.447669 48525.3321 4809.315216 21604.0043 413774.9943 23981.16581 31484.42224 4114.11005 34797.59294 502347.0955 14401.49253 79950.46108 25913.08746 3652.182361 13207.89024 21102.75431 36857.30598 26989.93984 254911.3756 134722.4836 69360.65175 40200.59645 224264.0196 12461.66714 52189.66834 14765.16467 28355.99191 6829.619952 124651.0307 10821.22155 9119.27488 13210.66022 70231.5471 13309.35579 32598.11367 13799.82819 11706.1565 21698.99406 5778.911793 7004.617319 3158.331632
2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol 85769.87021 78083.78405 67742.91627 212003.6711 71683.18489 73977.82249 9009.767606 18451.99023 34576.57566 116550.2749 111932.5341 77093.65026 107862.6921 119630.7428 38203.4428 104701.7169 111661.7646 154205.3038 191807.6653 60916.10129 59396.63303 16824.71983 16373.74706 11997.73129 52104.02551 33133.48463 142836.248 13966.8118 8222.332128 28737.48454 70836.37603 103069.3394 112144.8772 15134.77705 257757.8915 61679.02855 279950.0302 33553.1707 273867.821 152547.2514 169766.459 130385.2044 70720.63498 3508.233187 31751.61325 4969.41979
2,4-Diaminotoluene 11008576.37 3405716.676 8203654.826 15762150.05 11581125.24 10547890.25 1848381.416 4669269.605 1989807.748 11868431.64 3946542.965 12415270.1 9149396.854 8306685.289 6432805.096 3709530.31 3875665.981 5534414.825 8494820.243 7758793.831 7717471.011 1909153.136 4434763.524 2703945.417 2491804.996 2909203.548 5568158.427 2153520.644 2321945.94 7324107.061 5663547.396 5360971.884 5625152.035 3004128.642 6184340.164 4118927.203 5240871.109 2143147.508 5434470.929 6345808.245 4819223.519 5559987.923 3730707.409 1479814.912 448636.5214 308554.7948
2,4-diaziran-1-yl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine 12645073.96 6199283.473 17536852.75 11630326.41 9821198.298 9262975.693 31654633.19 25881972.72 28690839.95 32243311.78 23337989.55 18872690.04 11230340.71 5218658.091 22292226.57 28014709.55 9614739.216 34164205.86 7150436.761 7101720.198 16793131.63 16646053.42 29727125.61 91621357.11 21022525.29 28106388.9 49329924.72 7860511.808 24777566.34 20796857.15 44858629.35 14007674.23 6631622.407 42635876.83 19845061.35 1684957.886 12481085.07 21924472.79 59733030.3 10506059.96 2678069.529 11193515.81 4298492.626 2543377.056 1850885.139 2288354.075
2,4-DIMETHYL-2-IMIDAZOLINE 91793.89821 62573.95083 296043.2302 139886.0181 57347.01769 62015.32036 372326.4631 757196.562 1078012.554 1650718.22 198557.1883 914250.4963 119259.4236 369130.0031 332693.413 118417.4676 272196.1036 41278.9801 167414.1513 261040.4628 177678.4842 672003.0807 879030.8656 672940.5089 163927.0357 563995.2763 886771.1531 3488774.127 781603.8232 1597383.827 397648.2031 1149173.533 114210.7776 250811.0384 225120.63 105267.9964 326772.1324 223583.9309 148580.1534 190383.9138 104647.0406 253172.8285 67917.01489 28657.262 53354.12331 43620.0134
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline 408459.3121 342522.208 645466.9359 1120480.475 123908.2833 253246.0973 1033848.302 691490.2474 1688324.903 1553148.103 621386.7218 1302764.835 642133.1192 514834.9079 1269780.146 994301.2092 815053.6645 262755.0355 425813.33 440396.7773 499824.1849 1552644.919 702126.3017 2113092.254 2594956.403 669614.4535 900019.5376 2974149.124 1176554.559 1515016.428 289320.1744 391354.6746 489688.7886 803834.0445 345740.7803 144078.4198 212890.447 707051.3327 750812.9018 505299.6092 119320.9671 441576.0039 446009.9117 132162.6356 132795.6136 104392.3012
2,5-Diethyl-3,6-dimethylpyrazine 2873655.705 622435.6635 487054.2346 1315288.521 565412.5362 394643.2181 1551467.167 5883420.153 1207513.473 1692238.374 1096134.963 1182764.251 801530.4558 193090.7702 748830.0744 754840.9301 413965.8226 537581.7139 867864.3892 364431.4535 818411.4442 904920.4977 559569.4608 1748552.535 3600412.607 3209981.608 455839.7171 1662441.098 567957.2184 1658185.336 711493.1835 351948.0928 387897.1758 1876379.681 268869.9643 83641.21721 572748.1174 1293851.034 1133869.643 398003.0332 155444.9646 827101.2178 386228.0104 272246.3447 314717.6794 204216.188
2-[(1Z)-1,2-Diamino-1-propen-1-yl]phenol 564801.6204 132140.8033 87564.93436 2033735.157 289205.6241 281592.5963 46127.93652 77745.75615 151665.0411 434330.9718 164755.699 323991.6513 192917.2817 347713.977 101891.5566 258102.3059 237367.4783 332872.0626 233647.4157 209296.3298 402962.3634 28831.4895 40892.05479 32409.36319 72218.18299 112221.8366 108912.8561 53403.84705 48887.15478 85083.28438 211829.058 241198.5533 1189268.923 31331.38186 120298.5683 114124.6223 128556.3925 37809.27984 168582.2781 533432.175 123454.0327 107099.1594 152428.0741 40885.1078 38621.87218 5321.548897
2-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-Nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaen-1-yl]-1,4-naphthoquinone 509498.5704 4276107.778 228119.6324 165816.38 303670.3838 1789017.07 40509.74899 204196.5305 25114.41192 196243.3859 155659.6761 138129.8894 613964.4944 89512.45554 142484.1104 157383.7583 157086.7774 94577.18391 373741.0198 319137.7142 84594.85343 71980.18049 50979.63966 288275.717 219073.1536 257760.9482 211456.9202 195218.8015 100776.417 23818.47007 1604223.608 13028291.61 442910.6629 142577.5579 3856420.033 1920718.981 189486.5881 369566.7347 129402.5764 8342163.557 350622.4014 393047.4781 79565.98685 10522.85097 7645.007999 15132.15324
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-Dodecamethyl-2,6,10,14,18,22,26,30,34,38,42,46-octatetracontadodecaen-1-yl]-1,4-naphthoquinone 2989.612435 13519.13579 23410.86168 13047.57209 11065.31199 2824.329595 6258.311931 17436.85923 6352.943775 18724.63988 98332.6139 34290.20658 2135.508727 2530.461819 58337.00578 4818.53249 35650.42097 8562.736626 49540.01213 5077.58528 3563.019405 40304.83308 49365.49295 77725.06813 8247.742473 7475.84704 3125.252921 67721.35033 10099.95129 40292.55756 12607.73609 19877.73162 1529.368674 52355.11773 2430.508965 5911.979144 5951.375103 7830.918387 49893.19058 2251.649274 895.4046802 3470.216696 29484.07307 3861.551997 6702.858237 6258.043722
2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycero-3-phosphoethanolamine 4015772.492 3609551.548 758620.0317 3867914.921 4837492.569 4945571.273 136054.5126 157271.0534 217243.8279 231148.4459 165969.7858 179473.7136 5289303.661 4020009.545 160296.9033 59777.79553 227025.655 235392.6579 2085466.108 427731.7894 833607.0759 107670.5796 38785.49144 60082.11016 109993.3943 154890.6855 89201.51716 232181.3341 67238.42369 227881.9738 566952.3603 876777.5027 474549.1735 157425.379 1834242.822 262261.3272 214985.151 46751.35705 512478.0532 1148525.674 548485.0191 1010412.603 776751.9298 85200.32501 28261.03217 14232.04058
246I1D7TDL 172355.1286 225275.3922 161439.9669 46513.7003 40872.43295 469000.9461 439878.6576 726137.6304 177355.6344 177195.1742 353318.0506 291443.8431 95924.53287 205410.1311 606299.1424 195502.487 278972.6239 106986.3191 962636.6955 185808.4272 106175.3839 364252.1808 280469.9227 218221.9988 378633.9389 639758.5886 176459.7913 1139325.412 1239648.926 720440.3002 127880.9731 137001.4982 152794.408 660609.9156 160619.4962 50121520.77 75198.92613 272303.9188 189453.703 247632.6672 15385223.53 133551.3451 232521.3768 53188.89447 75913.73829 33614.79759
2a,7-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate 392938.7199 194782.5405 845358.629 4016710.853 957759.7115 407794.8129 155981.3206 1367585.352 651803.6335 756475.5089 2729.617006 1029054.195 4699864.926 3797211.756 206887.5906 1211972.709 582505.1447 909882.7868 967499.6129 993020.6251 907997.5047 1739498.963 7858916.444 5239903.051 12273149.29 2571698.644 4466630.184 1842374.555 1590578.583 3313323.467 873137.4146 839556.7088 696210.9952 1328777.069 393997.2947 215829.9697 1385393.638 6987067.075 1608386.428 483742.0424 168541.3551 1840629.904 3940.146965 1167.421692 3351.168767 1296.303139
2-Amino-3-hydroxy-15-methyl-1-hexadecanesulfonic acid 502994.3386 271505.2026 494410.3653 706060.681 466485.1341 461036.1463 790186.8039 1278872.373 3859028.849 1596497.959 1177427.768 1115567.135 581045.7419 433829.1152 1838601.713 442817.5579 247785.5716 404125.1066 329036.8489 486791.9752 382444.7637 268539.3 654160.9668 923139.4562 1406908.991 835005.0634 829483.3879 103855.6479 918548.1614 2862982.431 715629.6678 414154.0396 308740.9317 2201109.368 599855.3116 526329.1551 418445.6787 982132.8225 896407.5292 752916.9795 549210.6614 451648.2585 632773.3489 148578.027 138030.8053 130072.5623
2-Amino-4-[(3-aminopropyl)amino]butanoic acid 7573781.243 3360028.958 3427052.107 975499.8132 2626535.33 1588246.767 2213522.546 3133959.534 4768011.661 4592233.098 2304224.479 5656609.623 5577739.361 7953286.921 4065280.759 16917485.69 4451001.207 12866348.85 3342243.507 2435578.943 1393488.353 1799985.255 3668267.282 944016.9651 6204190.466 17627372.39 7779623.866 5946018.436 2422851.76 2567836.41 1413543.076 2063631.047 1893227.418 22350717.98 8939050.07 4335929.292 2925887.109 5795486.258 6595940.014 1645798.452 38937107.26 1044013.796 4527414.273 483624.744 403715.204 577807.0488
2-arachidonyl-sn-glycero-3-phosphoethanolamine 152215060.1 129831713.3 117192953.6 174665174.8 210497260.8 219768758 195719.4262 226240.2014 312513.2457 650467.2675 2516203.302 625482.0588 151999304 110926124.3 254437.2763 37538225.82 8257284.239 45054784.3 143935817.1 119910410.4 60284024.34 651744.8409 1118590.24 1501360.426 1820171.917 2457346.867 33193672.02 2460448.357 2129902.432 7388101.115 39710327.39 43073334.93 40222157.03 5868801.513 73752384.33 44634128.62 60029639.87 3189489.595 55124280.47 55142113.52 49501258.93 71324211.32 78313374.33 122563.8048 40654.5354 23768.36831
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 24896614.73 27666601.21 34202347.55 60787267.91 20255242.04 29173000.84 3361680.405 7639717.789 7462455.518 64737495.79 14664218.37 29687984.33 61699974.81 49613776.86 15564952.97 9733779.905 26876303.58 44125732.21 48737099.4 9909783.829 24656397.33 8209011.285 2071292.23 1770765.847 4775381.279 4413771.058 11097449.25 15136258.95 2206389.567 8631265.975 28722003.08 30515552.22 22264665.32 3540662.374 36394307.53 5928168.355 31288084.52 7472599.86 10110290.21 47826439.51 13722706.22 31714242.86 10574093.64 1604419.321 3763586.22 2675607.008
2-Ethyl-4,5-dimethylthiazole 581659.7225 32439.82811 90561.67279 163226.7473 274252.372 54758.85193 3944873.751 10647191.21 498399.7744 82089.88088 26221.93976 140857.2565 158416.0746 137343.2364 183592.2035 187306.7751 90050.75362 84358.11745 180204.4206 186478.8382 115106.752 153633.9418 71060.45112 77517.74459 85325.2562 256824.0079 136590.9534 380778.9581 106808.3686 106809.8951 55275.85712 39528.62932 49897.69126 255077.8296 73536.60082 1785244.082 129263.9234 98767.03705 185123.248 51772.47076 318059.4672 98709.49676 92767.84028 9468.81617 8948.007757 18166.57934
2-hydroxycaproicacid 22877.21775 11335.86539 14086.80927 44156.98896 94735.71351 5117.197901 24435.62105 31030.17103 102123.0382 25428.36088 138928.6592 31389.64376 11719.5561 76741.96348 356741.312 91644.12859 17459.8539 314475.7722 6430.6349 20987.7092 3718.310982 191401.4 69430.31361 33541.70545 52087.62392 43614.1597 155735.9611 9779.220217 85126.6999 42474.2186 12950.35061 8600.203925 15433.88538 291540.5188 183759.6738 19696.08899 35833.54276 22521.48696 59890.16326 21577.74747 22395.63464 17405.72039 89407.88849 4094.521119 3238.173565 3815.289468
2-Hydroxyphenethylamine 131074.8072 103974.6004 327734.0046 409593.7234 262612.0871 106969.5425 471951.7397 937602.9263 665698.4434 1500096.195 1318504.144 548612.4363 322342.6077 143549.7141 409725.4636 311077.4598 358614.6598 231913.8209 185792.3713 76094.94697 265683.081 511115.2809 571614.9121 1173909.02 705112.102 671969.6093 742219.0542 734868.352 487383.4841 380640.8068 346722.4493 166594.506 372950.7954 1164293.134 313996.793 1064489.912 238147.8576 195990.2633 498391.2041 352112.0734 201916.3763 119838.9648 89624.08891 60949.20417 43364.87303 46743.68535
2-Isobutyl-3-methoxypyrazine 27397292.79 25262526.33 14654304 44723602.51 26309900.13 36063578.37 2826648.602 4536043.853 3970302.909 5519901.877 3436265.556 3650527.436 27720742.01 17591288.3 9747731.152 12004548.39 20465792.56 20336086.16 27882709.84 11193180.91 15367474.09 4276425.899 1752464.3 2385805.33 3513065.789 3383673.62 4124808.661 10535039.52 7387017.333 4253815.613 9862326.816 13364884.17 2587338.8 5267939.553 9555433.422 9390153.265 5801498.835 5907475.555 2233318.254 2579252.364 1669650.353 3453838.775 1878559.391 3076990.787 863939.0137 142816.2973
2-Isopropyl-3-methoxypyrazine 53959037.93 54234621.83 44009595.83 94754587.34 61163219.91 69922504.12 997058.1127 3212583.657 655009.1525 14112531.33 10120815.01 14688670.42 42950979.13 38568197.35 8644310.094 9345570.434 12078251.02 11658971.3 39778747.96 16453142.99 27895493.98 602600.2151 978419.396 522139.9812 622387.9811 603784.7119 11467067.13 3493777.62 2816481.408 5133674.949 18991803.83 20729517.95 5524371.057 2448989.645 21130630.37 10600003.41 20264912.58 2551554.576 11032111.51 14841707.2 4321623.008 12882852.85 9384818.497 72145.86098 625592.0439 202428.3422
2-Methyl-6-undecylpiperidine 15602066.35 18463151.13 24761037.07 7484896.39 8569937.95 36248689.74 17597543.33 38365061.08 43660587.2 47453040.44 39313161.79 48431939.18 17087586.4 23414537.12 19056385.71 12208020.05 11168375.59 13309983.73 31968601.91 15956983.24 15201810.27 10220648.04 12113891.01 20241627.75 31216965.97 50407905.52 24032733.64 16179728.61 16337838.33 27812418.24 18772231.65 7182731.399 17519099.3 37424051.94 14590294.89 11315438.33 9898840.86 41482727.55 14219703.53 85944259.55 6976125.613 6427651.295 6329522.89 1149513.289 1637634.909 2298010.699
2-Methylcholine 991168692.4 913878091.7 934003309.8 1448177840 1093216306 1048051366 107209073.1 225430067.2 137097440.5 1690385726 979229524.6 1564636686 1878674805 1266351979 710747376.6 547525677.9 1170253006 1114538301 1145895552 1001845563 1221689723 48616214.14 150111869 92999000.77 100900181.1 102769969 1000669157 109387391.4 114812992.9 317196639 1202953593 1122888050 1171671528 136244690.7 1024283530 748628350.9 838811298.6 138772531.1 1009075182 1268717203 589158728.1 905221779.4 911795538.5 38803037.11 115030881.4 37838764.3
2-MethylpropanalO-methyloxime 572378527.3 363643676.7 1144771997 1124940605 469082866.7 729236568.6 1279657739 1010460706 1718200204 881551117.8 516819359.1 931800818.3 503145173 595107130.4 1156288169 705882420.8 502508603.4 801461725.8 774540988.1 818223064.4 1119325575 1495787907 1120800056 1311045632 844244111.2 1631984635 752429277.5 653695523.5 1140687249 2631829849 941112309.9 839005283.9 513737189.6 719278649.6 832727877.1 303585429.9 1028394660 1091628168 1119284695 494215363.6 484964342.3 1140417600 351364537 169957331.9 132043369.1 89524372.24
2-Methylpropanaloxime 6116881.427 36402076.06 8429365.621 4757212.713 2767027.985 3659539.546 8026088.135 8104441.445 11794888.59 12110680.91 40047424.7 7674463.933 5021832.375 9421487.32 10778655.08 4686508.242 4418109.702 3465206.587 4650050.106 6215368.146 6510462.992 9188341.017 3959858.225 5675922.368 9435131.216 11167644.48 10899678.3 15843832.17 7498504.12 10314399.84 9886862.947 8555040.794 6592791.885 4585539.417 19273314.25 16273653.7 32418600.76 7472882.801 6387173.552 4328335.535 33027141.38 9198624.471 18992877.92 841067.684 795375.8375 649496.2985
2-Oxo-3-(phosphonooxy)propyl formate 9885025.571 48555435.86 9038965.197 12662307.43 6538931.054 7653593.071 569641.0505 1761578.545 978279.8806 13962537.29 21853929.15 18383254.36 15098403.44 15562211.32 11779201.17 11238915.19 13130095.25 14377753.27 8387955.192 1094395.499 7877926.56 991607.1446 411486.3359 678594.114 1294774.856 1577593.798 3552167.686 407368.4933 850156.8074 744881.7006 12291440.23 16091889.58 12678651.51 589285.7012 9471481.578 7102430.741 7578538.321 1550571.398 9366194.182 12622894.73 8464481.973 11947237.46 9438131.033 690855.1418 1220573.803 138403.962
2-Pentylpyridine 10030178.54 5211833.77 3837649.772 14851378.1 17488791.17 14738295.5 48304010.31 117963122 106088504.7 18466241.51 52663472.81 18242190.05 14657476.45 21918719.51 9344713.834 18950458.68 7328269.793 44404648.66 6185308.109 19977041.59 7973928.751 38136944.77 15149450.1 24678182.14 68923599.71 13449836.97 9351069.126 36500909.82 30441969.8 50850916.42 12155967.77 18638425.56 15360299.24 17662967.82 11752390.06 12985506.63 33121934.72 30871787.28 170479600.5 44118372.06 3536306.188 35533329.32 18993743.5 4225785.656 13907838.19 2583963.468
2-Phenylcyclopropanamine 40795.96909 36863.29841 40568.63461 82029.36719 63760.32056 163575.9633 154938.1117 479114.3767 123851.4116 103645.4112 81103.68739 800384.9015 69530.01511 762760.2068 108410.9297 116353.3639 60027.83242 127013.9925 35141.86258 93654.40119 81660.23507 318695.1549 249411.7107 383633.9176 438164.937 199341.5536 185248.325 692484.7756 168752.0857 362633.6874 1449685.871 493613.7929 84136.84758 822986.3729 110121.9488 19851.47991 120026.3207 385605.0218 218011.2768 970693.5053 50215.91631 52023.94129 57145.31764 26598.89701 25901.24289 51920.34787
2-Pipecoline 4764830.931 14568958.88 7921191.884 3826615.438 5065855.777 6883446.72 47814.7106 65859.47614 104547.5768 9730007.818 77136050.3 7452083.745 7038103.961 11175475.28 10866876.87 1702158.328 4858081.291 7575952.659 13351631.41 6464099.478 19956067.62 1123498.374 131123.4861 57236.08427 97009.04221 96600.94019 8678085.605 259279.2943 73825.72589 95441.03054 13128226.47 12572687.12 12941436.5 93552.32498 31160237.33 11412814.72 26067109.54 84456.37332 1307616.757 11522109.24 28123371.69 19154715.48 5099231.346 97889.47129 52791.50128 18793.92352
2-Piperazinecarboxylic acid 10773343.06 9392187.319 12309519.94 5462893.205 11183070.58 12509873.13 1376395.5 1162621.135 3278369.997 2765026.012 2855430.799 22172026.31 19118273.17 14088641.1 1819839.734 13131368.92 14750561.89 17378738.91 16933714.35 11763630.28 8491772.545 111325.9796 263896.2672 253901.1997 676171.5413 647714.9693 5864233.771 99052.88182 658704.8299 2170130.517 16866892.66 16866629.77 10611511.43 822675.8952 9740979 9683203.009 10072612.67 547828.4585 11634041.91 16107022.55 10380668.33 10024612.72 8464954.175 107120.0969 1469765.545 311459.2287
2S-Amino-tridecanoic acid 364403.3866 359918.8339 423997.4518 669470.0436 730752.4122 438712.4681 514872.128 808316.3637 2360909.624 1709302.31 843475.3557 546036.7591 649443.6711 638397.0536 1452665.757 719417.7147 592987.8857 195498.2484 358083.3471 377410.8482 349149.8999 1351922.425 2013890.937 869075.0739 698148.7186 2054756.969 909122.8831 2572334.031 1484378.788 1163374.67 482679.4016 337570.2155 435345.2876 1513143.094 481256.8868 218022.1504 165005.506 1262079.307 691829.4426 708947.1189 247232.6595 496107.271 637686.7532 51327.18088 102016.3135 113141.4981
3-(1-Piperazinyl)benzisothiazole 3202414.4 269509.1145 1994672.722 2012762.55 3539791.125 2515823.076 163593.8433 1059464.921 517162.0178 5958417.204 428340.9823 9670760.545 2710645.538 5677714.962 50240.50443 2856971.704 597998.3064 8949496.073 1503112.471 9512422.839 2657290.874 383624.44 3603942.466 1255927.587 7140778.027 7339615.213 11249718.12 1055378.565 3253168.677 1705090.781 2342824.308 6775510.141 1123046.562 5392955.732 4350405.931 3460216.538 7138389.493 11991017.44 4070527.772 8307833.757 6810444.055 10886616.44 5372786.399 6489.583475 21529.64807 5122.012397
3-(3,4,5-trimethoxyphenyl)propanoic acid 31272779.46 4068419.376 10259702.68 20722577.27 10812663.04 4998439.93 39180508.07 37255991.07 65750490.26 15059722.78 10949260.17 19511109.96 13720347.84 12525505.12 22061570.39 14042023.55 8226335.209 35919382.55 14550278.64 9128449.979 21950952.57 22766724.87 25070352.15 41096472.09 18983344.49 31383900.57 7193594.216 8056864.06 12368801.04 74919757.15 10822335.45 9109247.195 5240745.097 24616044.16 4026152.255 1734079.694 20645847.6 16111197.62 3605996.802 3068213.136 890242.3954 6092820.34 7492528.109 2411194.243 4562544.995 3375116.586
3-(4-Fluorophenyl)-2,2,4-trimethyl-2H-chromen-7-yl acetate 96256.44692 86579.45945 86914.63288 402081.7821 620477.2013 298033.9715 30121.83994 24256.6141 31402.78161 115612.884 79894.87999 114547.7398 137147.2725 245205.6704 74573.22365 170009.0646 905870.284 1212418.509 185649.2499 564395.2013 91707.44903 33099.40261 99596.07816 21800.49171 89656.66604 42521.41956 75407.5644 30145.85851 135520.4489 37711.62307 127310.0306 198766.9899 170530.9878 226558.0473 507499.3663 60233.79136 442686.66 172656.6848 92713.76059 504325.204 187493.6623 327487.7587 67897.52688 11260.69503 5861.989224 4857.638694
3-(Isothiocyanatomethyl)-1H-indole 3436975.027 208246.2467 433477.8709 3995634.09 1206553.492 318188.9319 364512.8225 62670.2994 19791.11212 298197.6662 441255.3411 1019108.317 873868.506 308302.5111 89569.61204 746885.7888 147250.8031 1377639.931 1076241.087 314216.6607 303019.7445 582959.7653 547574.5146 37128.85463 1340134.715 1848750.643 285023.8393 2269842.39 247915.2177 135888.4976 535058.35 176240.2094 141109.9014 1914272.311 225454.2635 1720288.892 427331.4052 1443687.392 153390.2339 105835.8661 12642165.55 1435918.974 100655.867 1844.881465 2936.34625 2114.407023
3,4,5,6-Tetradehydrospartein-2-one 797471.364 514660.8017 574458.4249 232003.3215 104515.3464 226469.8726 828564.1273 5350147.5 1701544.986 324107.7267 96284.73668 208936.6651 144807.8786 45894.44185 178433.0585 149592.5589 449402.1021 91886.17352 291631.6855 136425.7456 87967.09733 93167.19083 177628.551 176603.2738 189308.2689 267174.4051 149356.7329 324688.0799 153260.1977 32097.42396 108875.9366 202410.8188 109561.7304 408734.3658 315401.997 194629.4369 415263.0784 406077.4561 179062.4678 124024.2936 61684.76498 71818.6829 99434.19626 16745.51635 20692.02881 8206.373867
3-[(6-Oxodecanoyl)oxy]-4-(trimethylammonio)butanoate 1226598.164 1644386.316 740327.8954 1086352.411 693813.2077 559283.2266 592285.5689 1233901.734 432644.7534 7023370.992 405588.7262 8313054.689 1383003.117 1503039.328 447196.2167 456922.3689 880661.7599 414245.4008 3176564.272 1438496.707 1079685.473 1812055.38 5500242.972 3110206.61 1321950.494 1879199.956 5690566.759 654815.3833 1127206.103 346469.9744 432443.9108 2518664.319 406400.7343 1809768.756 1522238.701 1090903.764 1745504.759 7940759.48 74039.15214 775902.099 6193123.334 833473.9988 3064145.402 58055.73428 29153.84152 67125.66583
3-Amino-3-(4-hydroxyphenyl)propanoate 333675.64 1294254.103 355495.296 567816.1459 205202.059 347713.4855 6166.920006 4950.171998 6726.1465 16665.99995 56535.48237 31461.53251 70931.6914 767840.0503 25967.43536 273673.887 275800.4152 154282.0978 182705.7162 180275.0358 144410.5412 87449.41714 11303.31167 7578.824174 7543.190235 7186.119937 76478.78555 15215.06838 6185.487539 5170.10574 130245.2491 111202.8577 350318.2687 5686.382871 460660.0698 79441.34683 392168.6341 5040.917182 136141.0019 621119.0992 410347.4964 983499.8399 612024.9294 1756.426962 1581.095516 1488.659949
3-Amino-5,7-dimethyl-1-adamantanol 340950.4914 125098.7938 114142.3695 133021.0086 229692.857 181161.7868 1768493.13 2011372.301 864726.2311 537310.7762 274621.1117 727621.9611 622341.5376 211049.9635 539162.8634 258977.0307 474233.3641 63350.68347 381092.0101 205053.7865 228686.3068 384533.5099 138934.9474 638356.9887 335152.6142 401820.149 324268.6458 1139836.899 173746.9578 508945.925 260225.2921 372185.2821 349416.2743 328817.7419 190664.5119 69308.4162 100816.04 383369.8704 453953.5102 219031.4592 137728.5931 127995.5959 262007.2308 51932.12051 41466.57043 33458.30945
3-Dehydrocarnitine 10305303.72 12428678.07 9257970.425 17133372.46 6378594.56 13360700.76 44544.1521 91226.35513 200215.9903 12644482.58 6256918.579 10334548.34 12160749.4 14963633.57 5661138.873 9753017.21 14591598.57 13658672.84 9112433.334 8965442.175 11477285.25 95373.36452 80951.55297 59316.5985 257601.4986 163811.437 11383171.64 103084.5235 57335.95215 159598.3404 12086284.61 13105877.5 14015363.49 171526.9863 11195670.58 6910221.948 9367560.461 220151.885 8835416.368 10157070.63 7418690.183 5012373.066 8273826.335 31393.76252 802352.762 20191.52738
3-Dehydroxycarnitine 230664923.8 172369801.1 274810475.4 587615675.2 481604935.4 395883610.4 550372537.2 559853819.1 617000239.1 327477394.5 117633157.2 283055278.3 268138738.2 449119275.4 498586662.9 304672380.7 326614166.1 283711432.1 339297777.9 456208514.1 489474866.9 688859650.2 484444066.7 636526672.8 442579388.9 535201543.8 451307424.6 423991682.1 510183013.8 721155100.8 511590314.1 325258394.5 272822991.7 378104691.5 418624552.5 286065542.4 281984277.1 657511899.1 412638322.2 414070273 187408975.7 287747411.6 199378100.4 79237861.92 60069726.39 51346529.75
3-Epihydroxy-2'-deoxymugineicacid 29864323.05 4530482.6 9001970.627 5350321.861 3865222.713 1799743.996 21293135.43 16686313.69 13585837.2 18624980.98 6941501.293 15837990.24 5398505.172 2819330.204 7473777.211 41530048.88 13889167.94 77203687.17 6301212.584 12591486.66 7393072.127 7917408.541 30032904.3 28292602.77 10524361.68 17426573.74 2761600.102 2995499.621 6625303.125 27860511.43 2564242.599 7319455.682 3844579.929 24134018.69 3877928.983 1937661.592 14766516.39 10667378.81 9690428.234 2506414.124 2194502.397 3682329.856 888555.3035 261112.2566 3914919.942 624282.4787
3-Guanidinopropanoate 1801196.899 5953962.032 539205.3418 1162978.568 81247.25767 146293.4014 104895.5441 167109.772 170275.4487 179735.7484 10798779.28 71998.63638 392604.9236 665042.5989 9500.522552 797041.2608 135542.8132 1856279.379 107898.8381 477927.5893 1254146.463 14241374.77 4372510.931 2063148.575 451722.4123 556878.5589 2339077.031 4742758.159 639705.1357 136438.8002 2560300.247 1635201.758 4158110.165 286627.0629 6677010.744 5225540.527 1545384.3 147794.4098 5112906.214 4571885.963 28201935.39 8081805.128 56700678.96 4095.281618 4120.839709 4361.561447
3-Hydroxy-4-methylanthranilate 316214.287 370558.7163 477880.9755 1084374.044 962965.1233 400772.7456 349227.8139 406334.9549 146170.6642 638418.1036 72159.7807 1223685.502 1850888.333 886460.2897 182064.8663 1172640.204 199760.7902 661219.2728 202790.7918 577867.8077 58379.32746 439409.0791 1097172.346 340443.0068 1120623.039 1233697.268 461997.2038 1686789.407 857574.3889 173039.1043 1902857.74 768945.1979 188587.8415 1135246.676 2229812.693 7812653.49 441433.8899 2296952.964 520515.2314 487226.5227 12739774.12 880091.4365 3780620.177 18534.55353 25526.12768 16003.40916
3-Methoxytyramine 67822.18014 65983.15159 197139.6867 286826.383 220417.8636 335031.5681 7613.525252 15592.48803 29218.24884 67880.65568 43214.59994 65146.45868 91147.22669 166101.2636 32283.06092 88476.10735 94357.55749 113732.0302 80755.5994 53526.87632 50191.9456 14217.39549 13836.3099 10138.44465 44029.47238 27998.79342 54239.45701 19797.56642 12204.56158 15833.54538 58690.34511 71422.03493 61524.56056 12789.34289 54240.86891 30910.48555 46003.1009 14466.60627 55219.87517 59810.515 32710.43352 45463.17696 51633.52342 2964.562809 21763.00931 3451.153437
3-Phosphonooxypyruvate 188563.7843 259903.0518 352519.7735 610691.033 312366.2927 229985.816 1539760.228 1820815.746 649525.5215 860032.9665 328981.0861 395783.5956 236185.8824 1486631.343 326331.5671 363000.4909 311072.4744 289206.9982 447209.7917 266207.2552 212853.6413 1516588.276 755935.8885 517051.1461 939079.7966 864826.5002 391152.2337 1925629.086 1150086.181 1120839.065 434002.1633 238885.1999 243855.3381 741246.8957 232564.2464 209578.1807 540921.9634 597913.0316 188057.7476 652804.633 72949.0569 782600.4517 345998.1588 148446.1458 140099.7369 102655.7152
4-(1,2-Dihydroxy-2-propanyl)-1-methyl-1,2-cyclohexanediol 1401853.335 1051030.738 1846064.716 1378005.268 671810.6539 513096.5849 6869046.536 1887136.091 796859.5515 4040204.866 1016448.255 6126249.949 1020660.444 2438574.555 2265114.512 1255288.664 1257403.411 1476572.036 981035.9446 975530.1604 1267553.421 1005192.835 687938.3236 687934.6599 982232.1101 8336934.968 2013534.47 1037717.999 5931742.553 616957.9726 1196210.16 1319306.623 726973.1693 492156.6444 847287.0477 394486.4168 3747597.57 3814793.602 1115635.567 3559325.036 637377.3795 1025909.597 1548966.315 120876.5278 134201.2615 157031.3713
4'-(2-{[3-(9H-Carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3'-methoxy-4-biphenylol 340379.6734 60339.09625 191661.4705 695721.7708 1086757.876 671636.4646 3890258.888 2398195.756 6834612.899 77233.37966 22826.4037 399598.527 524322.5476 1478963.583 1824877.231 141750.07 74251.82563 87887.29925 213598.2311 171641.8785 100735.9677 41356.3895 5105475.45 1050018.256 1084499.223 4224149.81 83793.38536 410337.633 1745771.136 564203.7729 639780.3692 297415.4227 1706654.911 3340089.221 56200.67553 14650.55575 109134.8543 3736078.716 431567.3108 3352586.912 15999.98741 26732.52744 19443.91829 98023.55094 173533.4804 177270.0564
4,6-Diamino-5-formamidopyrimidine 246793835.2 500620895.5 328057962.1 223158792.2 896390006.6 696715642.4 2536043.327 1652704.903 2537495.153 12627873.76 20745758.78 16350269.14 162141907.6 76105968.35 7678153.415 34371158.45 49660178.4 35652026.9 486505356.9 254770664.1 179446615.1 33684413.54 24977078.58 23493596.12 67661294.85 12033331.56 93002922.51 111339033.4 84462525.28 13913763.26 404575754.4 173883799.7 418435008 44857304.78 414868239.8 224607589.7 346608532.9 98898079.8 489605909.4 648264399.4 299151622.6 225046295.4 438796067.7 979311.6519 264403.7203 153634.0332
4-[(1E)-1-{4-[2-(Methylamino)ethoxy]phenyl}-2-phenyl-1-buten-1-yl]phenyl hydrogen sulfate 443285.2876 370455.7891 188387.1363 791296.5697 210986.0854 282558.818 928714.9733 1070797.479 354980.0421 891071.0049 478275.881 2089801.744 1452010.906 163417.7449 112627.7655 328586.7796 231518.7633 347111.1436 1407022.719 812107.8416 433213.3609 1720204.676 509708.308 5578847.627 1073821.139 1098351.478 334698.5987 1620529.688 759139.2898 95570.88021 206462.919 321739.8727 242376.5446 1250543.755 330568.3872 175511.408 1276404.001 2727246.731 669464.2459 1214474.378 625275.8215 604523.0572 68066.18762 4666.344239 3234.507495 3723.226838
4-[(1S)-1-Cyclohexyl-2-(2-piperidinyl)ethyl]cyclohexanol 2804949.985 1185179.5 1924675.769 2662214.582 1912907.78 1424877.276 9239692.406 9508909.487 14743703.07 6318423.06 6609125.714 5259875.874 3872991.235 5716501.769 8021830.787 4107796.924 2123288.777 9030397.513 1853255.111 2176027.896 1787717.076 1961092.357 5018403.686 5752141.25 10187881.35 11218116.65 5903799.807 4242169.932 7107188.476 12179089.25 4908228.607 3976762.964 2761436.843 6694708.454 1205953.833 358894.867 2193339.692 8813292.493 2850831.081 4105761.171 342891.138 2128872.028 834908.622 416644.3518 652744.9987 451521.8911
4-Aminopyridine 15334286.38 6541291.368 5094766.097 13252694.61 7212875.862 2144559.91 13936849.63 14108207.27 22539882.48 22896214.59 18372307.9 36505770.95 6521984.019 26763702.29 21883595.53 21744357.63 7057137.467 12842689.66 3005753.234 11519151.52 16736059.83 14882008.07 5688145.49 27982980.41 18863884.53 29105748.02 15735720.41 14209612.53 29886052.6 17567040.71 14678794.31 13254639.65 16540115.75 15148329.12 13470271.86 189304931.2 18973848.86 17419739.41 20315158.68 8318697.328 205838328.9 22141349.67 9509545.217 1553872.479 1552069.546 1145720.896
4-Hydroxymethylphenylhydrazine 20186597.19 18763626.5 18502967.15 48783908.21 25018767.68 32784303.41 68981.66527 181447.4715 268397.6222 4789894.977 369357.259 3527409.823 15726533.23 17805544.21 274329.689 8186119.889 9365690.077 5612066.188 23477210.94 14843618.44 15058557.16 163717.1912 219566.71 111161.9211 236151.6363 194400.6928 4625045.365 2419940.413 1107419.813 573279.9459 1495920.791 11815990.56 10175783.74 613465.7651 13181933.38 8527190.339 7421534.653 182296.2327 6224252.932 11159582.05 9890267.289 13338448.8 4731979.048 54323.4554 241114.9603 191058.2792
4-Imidazolemethanol 2831809.16 3416173.627 2767022.279 1180681.912 4032840.643 3311519.218 2444367.604 9175242.113 7125958.293 7456615.264 1510743.124 14094681.8 2187325.266 4718586.572 3334551.992 8490219.349 1847154.672 3478886.981 1791441.352 22106468.67 1513333.931 4632427.811 11573544.82 7033640.625 6556900.42 10989438.09 11513011.41 7289907.72 6104204.609 8651894.884 16137130.03 1515951.96 2117783.624 4817692.102 14366570.35 94100736.59 2061389.619 15624863.08 3376901.832 2211550.045 110447148.8 1316934.044 394806375.8 387984.0161 415172.7998 335700.6083
4-Methoxyaniline 4786031.764 6018976.63 2682098.893 7091766.956 4087604.134 6887906.818 383160.3224 1524717.638 1168456.756 2201471.704 1150134.318 5959231.669 1875813.606 1916526.997 2683787.949 3976395.671 10393720.9 11773053.56 6193997.838 2189824.986 3593667.554 3265442.264 1364631.729 2703334.398 1300349.678 3430045.884 4556820.989 3384417.524 2574703.199 2318103.772 3932317.006 7983654.041 4689717.697 2567219.056 4226841.724 2097885.707 1418418.205 1398892.949 5356843.453 7957630.141 6482561.997 6152458.363 3366750.112 479625.3699 397603.5315 167152.1244
4-Nitroaniline 2130493.396 2522156.598 1338642.96 1760020.311 1193800.349 751056.232 1034634.441 687007.0491 443625.4953 1099970.429 4155207.747 4271016.643 9252295.37 9939439.226 1000949.395 3616003.408 1457293.466 1091223.252 3337401.913 3542211.04 548103.2979 2007954.521 11333766.15 5358927.53 1536287.506 4054121.694 7073147.27 381951.1445 1788589.891 368685.6247 207446.3679 354846.1876 149706.2243 3233281.74 11142511.43 12943438.63 1971228.692 8713940.464 1759309.718 794481.1455 2858071.656 1014020.778 5538074.793 37096.82209 11355.4361 11522.6405
4-Vinylpyridine 2672380.314 1206374.516 3178768.186 4202772.449 3748222.861 1742195.86 4416495.007 3670368.395 3833619.652 4537895.036 1923759.691 2716254.434 1471819.683 2317195.468 4519533.336 2887619.434 2944378.476 3543430.268 2603976.379 2360392.976 3582069.876 6175508.255 6829060.861 7185615.486 7116358.379 6376635.485 3419955.457 9167141.027 5994979.457 7968024.962 2730607.72 3056490.824 5616074.856 6340622.077 1986524.598 456164.2241 1926400.795 3451191.241 6198732.939 3058321.758 456354.7633 2785102.842 1132740.097 899451.1699 494176.9464 446054.6576
5-Aminopentanamide 629015.6192 680772.3508 1011805.306 1902150.455 410079.001 352541.1041 2387700.939 3136291.263 6073818.143 2401124.954 3438295.181 2468963.783 1221684.965 2233349.292 2773708.107 2240372.753 3456996.985 305915.2743 964189.9523 1449005.346 3095268.433 2536692.673 1744576.92 3186876.338 4392529.922 2141713.189 1384960.894 5017974.381 1845393.432 6695606.463 929561.8712 897980.0579 1906295.938 1775640.243 637987.3784 182944.5014 440330.7564 1957172.133 1532227.412 640890.0101 240598.4032 601065.0024 1343467.044 308778.7463 336127.6498 292884.0073
5-Methoxy-N_N-dimethyltryptamine 12062163.58 11733938.83 10650102.93 51051739.22 50369933.64 59365676.53 355934.8437 193073.9733 313676.4362 470356.5943 332125.1434 479955.9246 27880359.13 18818557.4 255384.3051 1984914.118 6281994.855 10154242.72 57913667.31 44996874.79 24416634.1 192987.9377 617961.6493 559097.0654 860505.5674 4134629.796 11000541.46 335244.5691 2843822.283 877286.2912 9746548.376 10440712.21 9704907.97 5755946.086 17768819.92 10711075.62 14912224.92 4712354.573 3294978.322 25885245.59 8578979.632 10215791.76 2224320.551 37741.51742 40805.85369 23856.83541
5-Undecyl-1,2-dihydro-3H-pyrrol-3-one 48974.05646 10960.10742 57717.41676 172856.748 9887.126187 15548.85585 280510.4331 327813.3159 578177.1771 376979.0569 764244.3298 490525.4479 90127.45875 179537.2973 454842.4782 111600.4237 86042.80341 20564.92328 70088.91864 7875.912627 114437.3365 83298.94992 100320.34 163903.3265 630062.8682 295449.5698 207695.8512 143811.7444 463124.7823 254837.6908 28264.13793 16652.02337 41829.24776 381550.6956 6517.002916 10692.78977 18380.32046 177899.3758 102995.2885 84283.0781 4736.894894 29581.17489 58485.24109 12708.09968 15254.02516 26562.79351
6-{[2-(2-oxo-1-imidazolidinyl)ethyl]amino}-2-pyridinecarbonitrile 8037771.758 18984074.75 9303906.235 6920180.851 3593817.072 13175279.11 1986962.225 4738185.28 17215463.39 34574053.53 249480125.4 35895275.37 13068003.34 10681344.02 79287435.68 5229230.38 7456206.848 6958298.071 3997840.461 15059141.49 25741869.86 397918.5339 1079608.252 2483134.433 3291008.221 924319.758 15870078.86 68618.47756 557643.1394 2683097.563 22901010.49 22848326.7 15949757.15 488191.2584 8072164.621 12993301.73 9214273.418 537736.6732 14732778.48 12597299.65 10293770.23 16592469.42 53618836.79 5655456.272 5557691.322 4123320.588
6'-Apo-y-caroten-6'-al 552942.8468 261372.122 566641.3428 2003525.561 612067.8402 402653.7261 1136519.99 597804.6387 1613474.471 2377067.449 403833.5308 1017594.682 5792243.801 627460.5235 968276.2045 4807425.727 438895.6556 5250071.385 442149.3119 4706676.241 2207065.006 293563.8058 5056601.793 3606207.604 5712399.569 885948.2713 2114972.309 270901.1039 721846.3656 3174586.027 1091269.19 1425012.118 238409.5143 811318.8178 421848.9346 1296270.798 3399478.885 3045292.954 3444622.893 716860.4136 34216745.73 313380.3919 878119.731 505471.9324 775907.6502 198330.6148
6-Methylnicotinamide 225349.4837 127941.8397 203446.7348 296632.8459 451575.1158 188331.4932 101591.309 292527.3495 31137.69087 674528.1005 232894.9192 139201.2985 162296.3955 295264.7028 186804.7725 176777.0357 352234.4216 152562.5082 427564.1358 340677.5237 452334.8652 83808.05564 37627.37633 146982.5882 500498.0624 524389.7799 97328.07266 112133.8216 100497.5175 81471.67629 614830.4172 1018921.962 814799.1668 48004.1031 152536.3966 94503.41151 111831.3924 129140.0749 302915.6309 215739.0717 217567.7931 101640.1386 594152.1436 52991.49891 11987.0499 11217.98055
6-methyltetrahydropterin 426328581.4 777946390.9 664844008.5 398779696.3 913169262.9 511290255.6 22000349.9 10266975.41 6800959.636 17521356.26 30643281.95 20853224.91 281980427.3 161615701.6 5037596.385 187868465.9 496909201.2 166372587.9 618934171.2 1434453192 767736914 111400726.6 155067436.6 161533459.2 274794437.8 124319657.3 549341697.7 285479185.6 251661660.9 129919035.4 646413329.8 522385444.5 738267627 176927650.5 343419242.9 384478289.8 458826057.1 184513990.7 272644880.8 435036371 328772066.1 451105117.9 253602903.9 226776.1877 268233.7826 149735.3775
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane 349947.9863 256842.9331 139893.0217 277136.2579 450898.5017 76756.06383 416582.1788 932511.7619 531478.4198 855764.8998 113014.3218 889280.2424 478812.5686 967110.0677 544593.2824 657669.5736 210991.5678 143642.4971 149798.0262 57563.01538 964721.7503 654108.8879 1043786.22 533953.534 803493.2545 2979361.473 1070638.803 260023.6889 436025.6371 560483.5384 194584.0292 502776.2228 132732.6415 802185.3493 319872.6436 9453352.748 172150.1446 997485.1855 171115.2818 104158.9513 500578.595 386564.5732 468258.6097 95863.31444 81497.25376 40873.70567
7_8-Diaminononanoate 1854.40387 14685.28077 14834.93454 194190.2032 27341.24619 7576.870283 15599.24255 31487.5844 149443.6861 59572.08536 23604.44757 57266.55583 8024.763558 71598.47104 48636.98571 67433.77186 78370.80356 10225.98999 21085.3013 10995.71066 98537.49092 13570.86361 10905.91985 6860.390362 30601.57723 20911.64022 8114.735981 87932.72588 189655.9832 24260.59957 46539.72534 12439.81859 91251.79753 94926.89339 22221.04781 1858.314529 2613.523347 87966.80639 4936.953574 14209.95939 2839.73096 64509.4578 38887.80334 4796.865343 7989.359771 5278.271149
7-chloro-2-methyl-3-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazolin-4-one 202328920.9 461291540.7 901668627.3 380050090.7 246126482.4 396177039.3 318308908.2 695919880.5 675432629.7 377200032.3 872252104.2 398707326.6 327924447.2 229137145.3 656651059.4 383040365.1 251274213.9 545958601.3 382860737.2 664763610.8 337412245.2 449206040.6 368158253.5 541037028 654946017.6 703263328.3 578710545.1 723783080 366702993.6 624978776.7 336180360.6 237561148.8 372028678.2 540109390.6 365607793.7 1297010272 282945228.6 480124293 435846223.3 664785346.5 880290179.2 574616750.7 308366630.4 110597252.3 77296580.7 74285052.58
9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 98062.51834 57161.72505 350996.6595 55386.39372 15716.94912 68881.0579 220547.0235 192804.2234 172328.8663 244430.7816 76529.52591 299230.6205 128007.689 212837.4955 99924.60947 68855.83988 112963.0988 56981.17772 31007.72615 116435.1303 83140.84586 41071.01877 366339.6917 258381.2635 263634.1431 581878.2759 303990.389 74123.55855 39685.74598 256451.4429 237224.9672 45988.16175 47374.22514 254580.3155 47744.54988 314632.7838 27793.16291 510280.1281 15997.32432 53843.49686 318451.4248 26042.15334 87618.11585 22984.28951 7317.128193 22286.62313
9,19-Cyclolanost-24-en-3-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate 1196412.538 299541.9533 728661.841 1100366.563 947847.498 2724476.869 668767.4528 2319909.608 670921.1281 541091.5381 968579.5138 3222887.762 719274.4626 1353080.064 366796.3743 4345893.182 1341780.999 4680606.678 1602060.588 882064.8881 1747041.866 604159.2902 1132454.55 1320389.493 1301512.838 2432741.64 475504.4446 2308859.169 1740229.114 875107.1593 713586.3929 216066.1109 188518.0727 3254459.754 185812.0647 633779.3742 1249297.853 696296.4102 1201656.411 1566186.114 1370856.547 218159.8891 255949.1049 53930.55705 27638.94488 77457.79932
9-fluoro-17?-oxa-dextro-homoandrosta-1,4-diene-3,11,17-trione 445687.1052 81478.31514 183460.0016 330719.8407 161434.1288 18389.75906 499524.8285 243024.4833 994055.3531 116467.298 256971.6197 374896.2902 15884.02098 77100.47257 40419.40711 807541.0753 800785.0088 2254696.659 70361.39989 178081.6021 48204.41654 202674.2049 207951.1781 157825.8834 67143.97781 538449.4878 78227.71492 155875.5368 86014.38701 286652.7432 13940.64777 12321.03776 28763.32674 201203.6761 42015.77584 28754.06067 382013.3019 249112.3161 61642.66162 9719.814555 28697.85445 10790.21193 13987.31494 14469.41885 9500.283084 22715.83165
Acetonecyanohydrin 310218.9327 281665.3514 472119.1851 1279733.868 518645.8556 4357468.811 213327.6414 1059007.166 1340922.998 8400933.907 1845634.423 386117.2618 543549.9057 5187345.588 3558152.678 245391.1081 577100.0932 580142.9978 456565.859 3162404.971 3221981.824 40241.56409 206251.8881 72004.15125 260054.8663 95703.88797 1356396.655 23625.01198 295481.3578 181289.6597 433429.8136 623509.443 2641193.593 85934.86088 2594082.474 301912.9093 738246.8275 106190.8115 3494717.915 2141376.875 241579.8981 3000763.418 317015.6042 24094.94161 201519.68 95491.99038
Acetoneoxime 16930048.62 22414980.87 15272123.76 24635636.44 17222670.61 19240411.2 120312.2373 238863.637 251575.4845 13692800.31 17758927.45 13875505.59 20097587.38 19025263.32 7802256.35 8706848.019 10775323.86 12202990.92 16085340.76 17671666.42 17321639.45 215273.7648 101717.2811 96113.89466 323681.5487 311459.4273 11642811.99 129527.811 72043.79591 200538.5771 13992630.98 16882001.53 14140363.59 215527.1646 11159955.85 11261842.56 10741181.62 276625.3437 11323064.59 15035072.76 9443418.895 11184760.91 12908355.1 2158558.238 531842.6722 25810.28382
Acetyl-L-carnitine 8280.992942 84343.03745 25149.79422 1779.336317 8183.688153 19804.66084 2319.337945 2384.980743 2116.903558 1439.246107 119376.02 1754.40011 1488.302481 1410.582043 1375.284225 1342.067105 1428.833111 1742.555914 21264.24893 24545.42016 38038.93792 5171.099263 4180.185161 3738.799475 2825.933638 2398.31813 26946.62205 3056.606088 2236.637329 1835.454836 89003.98671 30764.45267 70351.30657 1828.221089 192459.2884 507328.7732 123369.1343 1899.185349 27174.69082 22214.93312 1308382.754 66084.63695 1179385.897 502.583419 611.4552049 663.8684143
Acmimycin 394320.0505 276908.6847 520176.6627 323099.8264 420909.9754 91747.65918 1779243.158 1623391.384 3770633.54 692270.8498 1370541.507 584348.84 429664.6316 1029831.778 816438.1489 797797.8872 603689.8921 227858.9467 254734.9667 553804.0932 1179341.234 1146924.499 2701827.365 1983824.364 749454.229 3537662.542 873691.8871 1563988.585 1111558.674 2011860.722 588972.9696 145380.7604 336430.4357 1133706.107 237530.338 132328.8305 283889.1796 692740.0696 640714.9503 238101.6249 121037.6568 274494.5596 363733.4653 60495.47749 95707.50637 123091.9027
Adenine 1046643850 2951393755 1373262707 802298875.5 1720048303 2589989512 45677538.13 38828920.55 40425166.7 9914065.87 68918726.11 18375569.77 889856842.9 391968340.5 9375632.905 914246160 764370293.3 713646786.8 1377084216 2161652123 717662364.5 297919169.3 421881835.4 260230554.1 496325397.6 429353474.7 558266136.9 830374418.9 1977495308 294675571.2 646596556.6 714112839.4 1164949346 1484103023 2318987615 1052671743 1788607493 1824675303 1573278920 1542529437 2161501066 1123390155 2350841167 718956.3746 485724.9048 272217.1802
afegostat 1734284.357 358121.183 493943.799 536514.5598 612230.3129 253280.1085 2178218.199 2426065.795 2436222.606 1823073.693 3221163.261 961879.0938 1206185.231 1046394.217 1880312.613 1179239.441 295726.6203 833132.0484 695861.5797 378436.0266 2681890.263 615409.9268 679180.9292 1200353.213 3475529.436 2577069.841 1571625.236 233622.0855 802774.5408 2280571.195 2197098.605 773203.5569 333442.0791 3967343.845 688310.5286 3286333.052 1305037.367 1232153.87 790431.4494 1098268.669 8689112.972 866157.3193 320643.0297 109659.3144 334645.4855 586314.073
AL9450000 8266462.667 6220239.514 2703307.639 3596836.473 1804564.403 1809278.371 2230398.071 4651875.744 4598936.864 27020564.73 6990133.552 19484937.6 2913060.408 6787672.289 7913366.279 7948455.889 11151526.88 1633389.903 6280540.58 5883546.175 13775848.24 18810172.08 1628324.251 2772971.987 4192193.121 4903316.853 12730498.57 11907598.51 2934974.513 4592177.445 4613776.136 7740318.664 12151755.57 1923792.476 3809780.508 1189543.561 4604612.938 3964118.611 7271884.771 5747964.839 5904239.622 1531550.141 1178591.381 613074.4107 1463365.219 478157.3892
Alfentanil 52351.77121 75706.71548 699697.4049 363818.4954 733197.1862 113462.3296 199705.3558 165480.0157 122246.3394 516779.9606 280790.5023 1589831.602 704066.2473 166806.9805 798605.735 552416.3255 70687.92488 2135717.947 643863.8691 84512.0719 570222.0409 838999.0594 545866.6271 508877.1271 307031.0441 266109.0283 154038.7224 677008.2575 489074.8823 75839.81707 398287.0534 89393.08159 110214.5356 268749.4513 276391.9973 52714.19087 433149.1079 288863.2624 743719.3961 335297.125 44820.1443 209107.3894 17782.25892 15618.41418 4593.317674 11488.89133
allopurinol 1676593166 3460845503 2474083737 1149591885 6722116411 5761630804 35883145.07 25531623.61 14931666 28611789.28 65278314.18 51458760.64 1116293551 754100641 11563750.14 329474028.7 790026729.5 482017691.1 3938127778 5221717955 1382266492 298726721.2 233353569.9 366950756.2 549244100.9 170869949.1 1069086751 889360997.1 734956277.9 254979676.9 2201932121 1711647756 1688685406 359856496 1837090069 3187780253 2004001144 1715520408 3200517381 3988118581 4981809914 1972763015 4971079168 803723.3101 194800.2706 103396.9203
Amide C18 408843.404 189485.4689 184814.9389 316922.3961 631548.4492 1173643.452 1871960.608 122606.3591 1285185.673 859949.6416 339975.3968 1220709.469 170345.8436 272499.7992 314696.5292 683979.2792 437262.975 214660.3204 189663.9885 511257.0764 299203.9291 324463.8754 1156820.755 451856.7513 1310843.35 2062439.826 488075.8694 289411.5016 2489568.394 248423.8017 328804.5589 596174.5842 234957.9354 1086911.792 131333.3544 77322.21362 321024.708 1750396.775 619691.0503 952795.2061 175056.5908 1037607.857 253472.603 31170.47633 60671.66695 87039.44663
Amide C22 2372469.116 492467.9857 865809.1806 988323.1508 1840665.963 894462.6664 2396417.79 2975353.108 5448163.273 1278398.134 1425398.76 2417292.537 1829226.134 1372950.889 2405054.785 1882398.66 1288178.228 1383521.386 1025537.084 712947.9888 3088282.273 527342.9356 2141799.373 5963500.933 8081272.488 4587609.22 1740911.743 1050835.556 2225862.358 2020300.778 941222.5468 810511.4203 2168019.61 5808011.741 709052.7573 646798.1168 699574.5828 5057139.098 2055190.551 3314397.006 297975.4654 866040.3645 612278.6474 220166.402 274268.2731 336566.1486
ammodendrine 2368293.105 5822042.057 2136726.236 4552477.202 57371694.5 36394975.16 598085.6191 705614.4516 574210.0752 549423.0983 1437415.019 790500.1501 5682878.224 3767937.877 916500.7265 1394042.586 1602322.963 794640.8626 5590970.17 6549945.546 2531668.799 148622.2646 275745.9317 651401.6748 259199.7097 387861.2316 901376.3544 1615061.39 5072905.185 7000322.87 592116.6462 615106.1224 429220.5129 4258354.56 6659448.234 770255.941 2343901.899 880494.0891 1155410.83 526678.643 375626.4713 601609.1594 224428.6973 718390.0757 277353.0028 80242.52894
Amorolfine 5452540.643 5400209.061 11154514.67 12092550.88 5812699.791 11294604.32 23679746.86 53101446.9 57595800.24 23353823.22 31594118.98 32651121.53 16324267.31 10187246.1 28396583.73 12341624.48 8639558.347 10559238.3 12977361.12 12816858.77 18871054.79 8062437.35 26548692.27 39569569.74 62022254.94 29780103.7 28624791.24 19796729.77 24015310.56 50414839.89 32072676.05 12321098.34 19288665.99 11559698.36 20780789.72 6696432.371 37262897.82 54512178.94 16651558.4 11688006.26 14879912.08 6896746.213 6773695.415 3060336.973 3705476.507 3050415.989
Amphetamine 20195658.62 7116793.273 5746107.776 15737791.55 12326629.19 6149473.433 18519419.93 95345749.25 58703141.89 18525941.71 14355098.13 14839434.22 12913780.73 21207249.73 23812605.36 17743101.27 14170721.72 22915018.49 6623173.567 10833948.62 8799286.301 15221091.43 17007961.44 45511056.03 45830104.55 42772477.66 10891559.64 56426721.51 61152667.81 76526265.19 17733374.77 16897021.92 10701518.34 32736178.35 25635518.26 5691801.655 12614313.88 36108831.7 11586568 21287792.97 5771187.163 13631975.89 11412133.14 3329898.644 5477138.85 3017107.926
Anatabine 379318.867 175611.4252 710975.9716 2781999.71 266245.7715 171420.359 3543327.667 2532560.929 1631660.011 1805411.892 1632431.944 3246803.869 1591761.554 1066120.66 6425401.412 435912.4916 2525459.493 1570838.665 206648.5637 89860.98526 230104.4854 2204166.012 866674.0924 1531094.06 3876957.312 4802589.469 2337666.699 8370284.672 1527563.383 3583942.554 295615.4306 1041246.322 568788.2345 2677122.271 350458.7146 362775.5369 261405.9917 1281109.958 749093.8501 270042.3267 458293.6808 353450.3056 640709.643 248717.1998 336698.9862 131941.2116
APM 10089026.64 19806975.2 9676315.943 11572018.74 7392132.25 13944421.69 10693625.85 5199896.86 9932713.129 12310671.63 12162926.26 19208462.98 11275788.39 17619441.55 12192948.17 8414175.289 8858035.946 8602279.461 11905226.18 11156070.22 10889716.86 896892.0641 7564013.062 6228588.8 15232980.97 8210523.974 48385529.16 747491.4385 8951796.144 4837384.86 9539783.644 11429335.61 30506642.96 6137068.033 9450476.411 9374971.272 10046873.25 11940524.39 29861974.78 16243487.9 6989787.939 10618643.67 30316520.21 1080321.966 1738766.141 1326192.24
Arachidonoyl Serinol 30684220.48 25928761.81 20572047.63 1168816.554 23081004.35 23311264.77 132034.4909 187883.8793 55667.17907 305333.14 245357.077 249133.8775 21928978.07 7546603.777 321388.472 628303.9319 671832.8783 267503.9759 15553016.22 14152230.28 5997157.36 539344.3742 571331.8273 640886.0578 1406944.804 324034.758 11581107.02 1041869.879 822071.0208 168970.1754 28609468.25 30250107.32 32243882.25 480362.2718 14744662.36 7884271.264 6778572.454 3817674.627 4886026.59 35574047.33 18349792.99 28326592.36 2139554.15 47995.15393 37883.98485 19784.34643
Atagabalin 4834921.126 6558469.504 2490154.021 2813134.208 15994897.1 18512957.53 1343661.191 1474357.641 1141955.6 1630903.753 820406.8857 2340301.416 8081551.852 2330919.26 2286654.873 1519919.03 1553281.34 2172163.722 6885591.02 4702481.46 2005830.276 2018024.77 2840853.644 1691434.924 1810650.927 2012055.424 2404448.141 5934191.538 1810535.815 3391616.337 1239785.077 7123671.951 1902579.446 2251024.742 1646760.374 1049862.097 5016614.015 2909410.118 3519787.646 3137616.863 2236379.335 4636920.795 800871.353 176144.738 134406.5003 188122.8632
Atipamezole 163219.8924 20286.45473 61071.2752 80344.88915 41490.22332 82029.27498 8788.303393 162736.411 274093.9881 493723.9732 951851.9072 352459.6113 358098.4066 280616.4088 14086.16191 15428.18298 83609.02294 305490.2501 49122.96846 645051.525 94482.89383 189160.2773 64668.77836 292830.4197 191434.5219 480710.7233 445814.3512 192752.9702 153826.7619 241865.8803 490103.6225 518764.1997 74222.74661 512742.1902 260004.7361 1422228.016 797896.0958 1909029.261 3464313.852 292279.0113 93208.59288 1142623.474 15603.72057 2309.554227 11272.47883 2832.954177
Atraton 347874.1972 341550.3951 2161751.835 2245990.832 520835.4556 629678.6175 741162.4742 1153131.506 1775591.889 1689478.988 1040345.525 1384561.604 1929564.741 706671.8341 39440.18594 598571.9005 3541189.469 1452094.246 880475.4627 562615.2681 1139566.384 26692.31682 515075.8542 296571.7 1408858.113 1410446.558 2356326.88 23513.05651 674046.4737 2082111.263 3208345.891 876187.9976 3154418.945 587798.1762 863570.2918 1430756.144 5986858.299 514906.2115 732860.2694 619531.2643 418970.2603 312900.6421 719004.0734 4181.254307 30049.96184 420175.3126
Bamethan 6457900.828 5955525.101 4006025.285 13615702.51 15296213.49 14999896.09 185991.819 214995.6568 296980.7759 339160.0501 229010.0862 245347.5583 13297715.79 9814925.878 224211.5136 1379738.88 7986649.711 6548296.979 16114680.58 12877437.64 9217789.59 147189.8769 85718.02439 82134.58521 201643.3929 853132.0629 1821942.063 317400.9289 1414032.964 839977.705 4492683.831 1360320.375 4305197.517 2752719.626 5318000.32 4185699.679 4434306.617 542515.2754 8218730.247 12275786.81 3923561.782 4899895.878 1187942.614 116472.1634 38633.93194 22078.68441
Benzamidine 16103.04314 14130.5151 30319.47066 15058.11103 28280.07032 4823.702504 13207.9224 73317.99834 191556.7669 425514.292 19563.03326 27680.31957 75047.42598 27165.93832 103763.8999 202671.9865 4747.228996 10082.89691 44571.81184 12565.48843 89013.98229 99658.7227 67466.80911 29929.68831 135097.5782 150430.5757 176056.1947 21960.27354 53300.24875 129341.32 48406.1648 24044.62228 123442.9542 213696.4913 20385.52837 22257.01226 80570.48196 48591.35545 475126.7119 102568.5023 26761.90998 142947.5242 5301.038607 4770.97942 10221.6449 7154.366721
Benzylamine 19269153.54 20569014.99 27809819.3 23478718.21 21383688.18 17792258.55 52128663.24 60641673.53 70377083.74 42853949.59 44510931.31 28933809.32 21882759.78 25818208.98 48536730.89 34392779.07 18874285.52 21873938.23 23921685.07 17461707.95 18681936.83 46493952.38 30207148.77 122548925.7 44877936.27 64461879.58 55232108.26 68578307.45 33485732.76 47908974.72 40884137.51 21506762.98 19526201.67 58926572.69 104962029.1 103544919.1 28710720.38 66947654.17 22378595.83 31953974.81 91351757.29 18337856.15 66749292.6 15748126.7 10580063.29 6921109.783
Bis(2-chloroethyl)amine 215228.5525 62441.32363 135763.8794 74149.5521 43458.58498 51134.68434 31284.36116 50863.20205 85487.69012 733939.4187 131570.3371 98943.80583 256620.5015 106162.3867 37341.96862 124089.4069 231576.282 434104.8918 71915.87459 648612.8032 152514.078 10904.89431 8754.49848 7378.406763 30083.17418 31763.05149 85600.93054 6460.579544 8994.615176 51304.03383 228592.477 299016.0769 80284.68772 25096.6259 113442.0167 76953.24962 84948.42074 37401.25751 50442.59192 118380.6139 34764.20489 106125.5149 37252.27153 14707.03282 40840.78428 5975.132817
butoctamide 417183678.6 581083412.4 641493680.4 464174430.9 425664667.5 455582439.2 54555640.02 66652536.34 48483244.37 761543919.4 988249726 766220292 304163988.3 441598448.1 7122819.144 170512674.4 250001258.4 110636297.1 863379729.8 896206855.9 282191386.3 475726567.3 472796572 144609523.8 729157793.4 421467320.1 637874301 934948053.5 655186611.2 122232618.8 401797257.6 456594168.5 488179387 646238037.1 1354835735 571232023.1 631245608.4 943546510.1 1181569011 642048727.4 1204315027 963027111 1384569777 677160.1639 219787.9142 333439.809
C18-Carnitine 259180.1504 126763.7656 162968.4172 39868.72831 230183.8461 187488.441 62097.65043 69450.64945 84428.34267 728370.279 4084960.919 899915.9524 392167.2551 123197.5611 121661.525 175735.8825 125463.2185 32652.20986 178852.7438 168537.9361 94184.37663 193979.4428 33445.47158 441868.9068 137520.6395 167762.3415 406611.0543 86140.68644 186745.1523 101152.5455 183823.8085 555397.6856 218483.2136 172000.5051 97553.42147 256661.3177 151654.343 531752.899 2283193.298 166925.4516 135114.5045 124762.4518 320564.0447 32899.96597 17030.67386 13994.70723
Candoxatril 1208327.896 450611.3543 321355.3167 1265801.588 1561067.776 723968.2821 239088.4703 658263.351 74120.15624 407098.664 652989.5356 547624.5937 714805.4461 926800.8792 35988.67236 774046.313 432678.4333 16581720.53 1719201.396 1910763.412 1070925.91 2804138.96 555742.4497 1079256.21 1339607.754 1828314.564 540002.9006 861165.9989 729354.1804 1485137.675 968788.2461 617378.8764 416433.6111 1022531.329 373949.1065 187101.3306 3008608.402 602054.7462 802679.5437 417249.5042 364712.7197 1705294.598 533936.1591 6933.714742 7590.473438 5923.849867
Capryloylglycine 222291.4782 128300.4088 464522.9365 182892.0676 580594.8347 100024.1951 899227.291 1151751.861 1333407.376 297530.6452 648963.4548 581097.1188 258810.8899 301703.2823 199953.3029 268512.0921 171675.0861 1093855.988 190493.6715 161709.3891 169267.044 1014397.533 920379.8322 485083.3347 753372.5231 605184.71 153591.9321 360366.2749 457293.8447 1430762.534 344448.2802 219272.9781 190459.5492 136365.0371 246666.4768 318256.3346 1221028.163 581584.5531 392164.2851 124759.3988 124757.275 930521.9263 130030.8907 50797.39147 45420.78061 28848.42183
Capsi-amide 9788065.492 5757737.735 12314442.88 17908015.06 17331193.37 10183685.62 56125381.48 88716956.42 131549851.9 46032128.81 57115366.69 53893416.9 36730978.06 21700061.25 72786099.12 36188697.27 10001587.56 13802219.02 22859233.25 15317061.55 22803226.44 29428488.53 104562473.4 48786349.75 86772332.16 99072815.91 29832204.49 62290970.02 78318029.41 142078379.9 16890956.95 12639129.54 26941051.99 54072330.49 31016271.64 7769150.524 14618891.58 75937059.43 40861259.9 33817520.44 7514244.141 8131479.424 6985716.13 6863260.913 7792826.509 4016680.881
CETABEN 12576337.44 25134558.12 25476545.53 5760926.407 8712296.036 2546247.703 2917806.097 4360880.111 3932038.418 4666095.787 9964332.735 4282120.048 5656779.141 6703846.892 3637256.367 46753501.41 100458748.4 20365024.25 4856515.254 9292749.507 2825252.03 4154808.851 11121415.41 8781970.738 6667652.375 6795365.304 5071203.02 3422006.807 4330110.115 5067875.506 4023655.971 3853287.141 3836188.564 17045675.55 5943880.61 9576220.67 12210696.3 8231606.826 3942409.584 2243175.72 2383155.788 2293361.327 1253382.346 408079.161 361775.362 319149.051
Choline 45693602019 36097931852 26994065922 40304984533 38943957443 42205734882 11512724686 9144595196 12073118157 7452178234 3882250830 5166854612 40645616735 39555962137 10116655050 25272693052 30099629994 26083649759 37737454937 30708800966 27638179006 23850563324 12501250680 11094460972 9126072755 9474504078 13653980825 24827121883 12636121010 17238697819 25360222731 27789503148 30647509626 9760222164 25760309134 28752460091 27137823925 9242515139 25790767218 31668839631 31192143470 23872794042 31783338263 1482572459 827990694.5 916954533.4
Ciclopirox 27796.83259 33109.8163 129042.4506 461206.2848 109746.7698 43910.07201 82969.83632 27503.13381 143573.7277 803483.6069 64997.20179 41271.05877 127972.3468 173710.6915 35928.80161 241044.4448 85196.81337 154304.6067 44756.40116 36566.73941 36179.01331 104549.344 50536.92704 113748.0301 192571.2808 118396.278 49821.09299 290178.3051 62241.65443 628287.8895 26746.13114 30632.99468 10833.95278 51135.23756 48561.02415 9340.400645 30924.22745 229642.1579 35941.79546 136703.4657 11536.16916 104303.9681 10458.8623 43033.48973 22360.64478 11102.44448
clocinizine 396496.2351 100322.2173 210625.9519 662720.4692 89480.07801 55873.75759 197285.9122 150815.1071 225826.7158 282238.6657 91667.95561 101542.0126 105905.1515 256400.0796 301903.4932 1275571.204 466830.8943 350879.1598 35854.52158 187593.6657 56944.56 364091.8603 460530.8839 269394.2808 430448.0493 737650.7478 113375.12 299282.5301 136484.7089 213455.9546 122649.8884 80256.77482 40689.44292 629520.9756 103176.546 121042.274 621172.5658 243863.195 61141.36713 154040.6464 53357.57313 203202.6596 32298.85701 31134.61195 60245.68795 34416.65926
Coniine 844040.2288 651586.3739 1646983.667 2062942.378 692746.0193 826618.591 3895295.842 3848263.784 6876002.196 4849045.143 4906908.901 5362293.965 1555586.516 5686481.328 6916088.917 2447044.565 2516519.901 1260659.063 1945322.113 737510.0005 1139072.044 2340353.518 2482253.862 3449469.142 7030207.032 3822002.599 3717957.376 12390873.54 2058357.429 5423828.999 1720809.089 2091769.948 1180337.049 4278486.528 1014675.915 790871.7774 738731.3686 3023466.929 3073169.977 988629.0816 628704.5119 596824.2821 982671.4064 485456.809 574669.0525 415076.4097
Creatinine 44031712.98 110478242.9 91241640.32 52872408.84 178580398.7 152239615.9 6510174.616 12340560.33 11381432.84 31808965.35 26145678.72 33885629.8 51984587.18 34054092.86 25604525.09 28898405.73 33307568.45 31657656.15 141352118 124372764.2 91667999.27 26280345.6 12518711.58 16963619.74 10598780.47 9720361.13 45762169.98 23754670.89 8178391.708 11230203.7 138631560 101771517.3 88407287.15 48021098.63 120476685.1 48391737.81 64160672.1 23665174.35 107415427.9 146027001.7 112955045.3 161517061.6 252338568.8 4588901.02 3601640.719 3462884.377
Crotono-betaine 1114536.836 1371440.795 1162369.111 3114647.376 5164554.379 1608702.478 1150340.652 2324304.816 1888499.341 2478305.808 21813426.56 17635748.78 5294822.237 1625518.598 2115772.382 549807.7147 1103268.565 556285.8772 866499.4931 6769866.522 1990973.78 1057369.046 2555140.252 1487409.295 1979995.917 2441407.094 2917352.86 1834530.033 1141590.4 3211010.057 2207351.082 2682084.956 8472314.276 548621.3323 7253409.173 4324001.5 2158300.506 921703.6566 8708177.197 1788093.676 5355117.27 2219661.121 1547866.099 294076.0195 402007.0076 164200.9281
cyclo(dehydrophenylalanyl-L-leucyl) 2238041.681 4505071.108 3391343.627 10548991.96 12179305.12 12473480.91 179398.4397 207374.0963 286452.8564 327136.8823 218844.0504 236650.0279 8128619.752 5720634.759 233219.8253 101787.8088 396007.2759 310383.4981 4559048.501 4176380.311 2008893.455 141972.02 57446.55765 79222.92772 145034.8315 305414.2329 267271.8819 306149.1184 1925926.588 713752.9218 320179.1599 308728.3321 317461.4451 207577.5866 1469485.704 798027.1947 1726639.417 65482.15577 381063.1744 299758.6159 161383.3044 197818.1824 290950.8556 112343.2445 37264.36543 21786.33094
Cyclohexane 322954.2249 89149.93715 416631.7227 119464.0057 348209.3789 260183.8889 359780.2586 1427581.208 305077.7597 1312828.534 1900777.504 2989258.44 1033835.302 12863555.07 17158488.67 382340.0287 482003.6178 1226738.149 193082.0297 149734.4367 335690.6466 478526.237 522444.8605 759591.8021 410278.4625 403943.4145 170136.8292 911252.9291 547299.0503 210076.7458 144803.1403 120380.7914 316362.4652 288202.4002 100292.1985 455245.8163 767765.5562 359766.1761 2355316.994 237242.8816 208238.1573 801103.7078 18473.52681 88698.80552 117627.971 920425.2186
Cyclohexapyrazine 34286.14168 53735.33633 137259.1102 41679.19842 226488.0929 13494.49115 87994.92474 70200.16769 246964.9069 186729.9412 40866.65124 335957.6161 108458.013 252029.951 338990.6374 86501.68207 90641.40479 181154.9556 68115.0294 288225.2704 17400.37743 400140.6921 91670.58299 54723.74804 175998.2225 816440.8452 153965.9422 680354.9466 321622.1475 268747.254 31336.25402 110199.0248 50468.74905 241134.2602 113762.8725 63086.736 27443.06053 170794.6804 152108.9897 51869.65405 106146.7915 26187.8639 244781.188 6182.181161 19895.19586 29523.04631
Cyclohexylamine 21098008.95 11537168.95 14708060.73 23179198.88 13530575.22 13107647.71 121723685.7 111530687.5 44234208.67 61365276.56 38716047.66 33860449.11 38348702.17 83917600.25 40812407.56 22693294.99 15856201.68 19439238.11 23341679.7 10869415.8 23161438.12 47305753.53 30801252.39 66480466.07 68174410.02 133503789.4 30499247.07 75501983.29 41498270.16 34765496.12 14917986.34 17002080.64 18008896.02 45015068.51 21276014.9 26239625.05 13207990.9 46667816.65 57629498.36 32552478.14 71845124.35 9683913 15296363.76 5094095.173 6090208.726 4257475.777
D-2-Amino-hexano-6-lactam 105594594.6 41643648.07 103715090.5 148783054.4 105102095.2 117883765 10434372.46 20633560.22 9242340.113 153544176.6 151512000.6 191883681.4 171303186.9 144707359.2 110772902.2 84043159.84 107918923 124327632.4 132992546.6 109306300.1 45426774.76 7787706.991 4577260.462 4019188.674 11931317.6 12773450.66 98312147.7 14179689.61 6800693.335 23169310.14 141564607.1 59933508.54 140893108.4 3411779.461 50495649.43 80423757.9 85329570.27 7057058.532 44180808.99 138861755.2 92016083.16 103515055.9 93732591.07 11154723.48 1881447.224 6477750.689
DD9275000 571223640.9 289244986.2 154377983.5 157534290.5 127146012.6 78285652.19 229422951.5 375787038.9 113378602.4 302106568.6 458877190.8 655620387.1 458639154.8 235856113.5 11127371.27 268095244.2 96472810.4 366820311.5 220831148 306530800.1 152945979.1 131309851.6 220851880.1 142306725.6 284538677.1 155129879.7 152300645.4 178135439.5 88773038.11 111259635.6 135056878.7 197246871.9 110411070.7 410178528 285524176 1638050520 356263554.8 345246540.2 228110880.6 167575872.4 2064391354 501160714.2 493067240.7 4244316.07 6658479.381 664648.5526
Deanol 229536.7753 842602.5596 131512.4067 323121.7588 68955.47481 107117.6801 327840.2289 200870.1331 1069028.775 459502.5573 435399.5745 1476528.602 597700.8909 257865.1209 1313117.856 144349.809 265577.5419 159648.0143 139193.4662 656222.0796 1530873.069 222267.1587 424109.169 416776.5947 1519355.231 1441449.256 382545.7667 420359.3158 249530.5967 586623.0955 121618.5243 2253820.155 1043783.67 420762.2619 187069.9151 45886.61143 148256.8999 105214.5229 513490.4071 314721.2574 95802.89539 270570.8631 424107.8774 86638.60405 82925.83757 39702.03695
demethylmenaquinone-8 180587.8855 111839.1322 112865.3448 78579.45033 129104.1786 125155.0255 44441.99048 61273.82163 74488.10414 152698.2107 113160.0461 130318.2668 345995.1293 93769.55056 116587.876 155045.4776 110691.706 44196.30032 143814.8312 115246.8199 88928.94331 44723.65131 29507.74221 200578.7915 22827.45474 69059.42805 244656.4263 90255.92339 47719.7844 161662.2397 523022.5966 215738.8124 347739.9176 102025.3693 86067.89128 55977.31129 89299.07196 85367.61498 1524856.904 138870.0635 549999.7442 312996.7393 277761.7779 29026.46213 6245.997269 17145.286
Deoxypeganine 873006.2789 625927.4138 1513539.163 704017.3019 1788043.641 726018.7352 259804.1179 270385.0407 342981.1282 1396536.609 3343302.3 637103.7263 437626.561 1318007.559 174837.1008 366779.4859 631075.5016 84707.00908 619933.3131 1727587.827 1411030.581 784659.6584 599729.4127 198229.8477 376264.6959 457363.275 688914.3249 487359.8016 407241.0745 371897.5933 466301.154 318488.2688 1530132.05 308614.1929 611294.9585 911116.3299 1179556.736 1347507.615 323668.3533 767504.7398 2058638.19 461577.5011 2271548.127 12558.95383 20202.56816 13728.56351
desvenlafaxine 19664.22708 18536.17712 15799.82438 19840.34469 14470.04042 12526.8669 90776.11377 95029.35114 101227.4735 40974.11255 20266.1079 41604.19912 63535.88112 63294.04387 31837.57606 27071.39237 13594.03478 17323.29349 13159.08925 19646.88198 12258.46283 353734.1514 99379.38111 97100.03641 30946.8298 1672031.161 97351.53621 308259.5 26895.63597 34347.22717 16114.57316 19982.42964 6506.000654 27809.17502 44268.82543 7152.634491 24546.37711 93783.55765 24355.26443 23863.63437 4254.932565 95912.84423 7737.081546 12905.35572 6786.746206 6773.738893
Dexamisole 309218321.5 416543841.8 306479354.8 158545005.5 211487475.8 104016233.4 42622346.59 69522642.26 49402961.41 327245011.8 397800389.8 451147487.9 264203197.1 274165271.1 4843881.336 204012202.1 94647611.98 204709819.4 234705390.8 317253015.3 129410703.3 313511185.7 139923996.9 272789941.1 443671495 231998969.4 395876704.5 166566241.5 138732789.9 219702406.3 80756591.68 96674486.11 79011123.95 387158028.9 451836983.5 404077448.1 468391595.5 438989755.6 307222854.7 121117152 545966213.5 298157309.2 510153277 718610.6731 267700.7587 186735.0569
Dicyclohexylamine 11124487.66 5062134.817 6002723.532 11344060.35 5048806.594 3281066.597 36251525.65 25829262.8 19827228.36 23404597.56 19050911.37 22608200.66 10851872.34 13472965.39 21448936.35 8639965.262 9644103.512 34343646.79 8291987.121 5324104.55 5723339.509 33681841.24 10075621.5 16228215.2 34386066.91 94997417.93 13560968.72 35249410.43 28465224.64 28750158.43 7256610.384 13028112.22 8262980.734 28703444.59 15032085.94 4046799.367 4393755.317 13143642.76 10307509.46 21814450.92 34543992.06 6256858.163 11869477.37 2955595.213 3498813.985 2661782.548
Dicyclomine 402421.3534 477518.4865 876921.5922 2280509.129 736460.098 387178.6292 1491486.2 3814605.677 8910156.539 4314753.243 1162766.878 5526317.884 3071062.733 2881990.184 1670853.044 2393549.633 752848.9044 636811.1644 810418.0718 504332.6442 766838.2025 2624786.177 2373313.581 2914458.895 8281270.262 2947208.469 4312375.977 4897073.8 1892158.39 6022625.214 795904.2199 937838.2098 1036649.722 2314591.576 736916.1623 367626.6077 559701.4057 4696545.573 1620456.188 437667.9787 288131.2002 405534.8035 395325.5824 114480.857 174780.2001 324398.9058
Diethanolamine 20447034.9 72346530.97 67974062.14 11914239.65 71385195.18 121868832.9 2894268.721 4046245.966 4151891.214 100785951.2 336655121 76754641.19 80087643.92 81727149.31 95281177.57 57826267.27 65733323.3 72473643.47 19068066.53 28136547.76 92448662.97 2439859.968 2605255.239 2150619.472 4583763.384 3651019.979 80151340.12 1522131.457 3766584.351 5858867.402 81523675.07 86563482.59 56679586.2 7608391.391 114001821.3 29554654.4 28824923.11 5130883.122 71869528.41 77718951.03 83762695.7 85005646.15 107499050 575327.7851 816697.4582 897260.4076
Dimethylaminopropionylphenothiazine 13212425.65 13125402.04 21096647.96 22546978.21 9572159.169 12995699.88 3482751.02 8705517.079 3231207.965 15287367.02 16137997.18 29067832.6 20931552.89 17044175.85 1759640.619 53188284.44 5171192.738 40284881.47 13275605.63 8639451.474 12526974.96 14575522.48 11331781.23 12923071.55 39279720.32 12968452.91 8566433.185 18861521.72 13615126.38 9732019.797 8896271.183 8650964.647 6327319.512 17497024.33 8170572.657 54712264.05 41812479.89 30154346.08 21652760.82 21528538.33 45661295.1 8985226.829 24332322.05 54019.84824 65254.57104 38268.4091
D-Methionine 558399.1564 5490494.431 1373649.145 715897.1893 416376.6377 513846.3673 2499.677092 2006.484847 1894.471016 3448.840514 22915.88833 6831.398776 556205.2574 1360262.222 6745.658629 228879.1283 715895.1952 484676.8208 448754.3639 1025606.636 169735.1883 30851.79324 4067.894962 3061.738308 2383.662281 2086.340217 74781.90449 6167.220891 2292.629525 1943.761235 538687.6008 704039.1831 618887.8339 2173.237124 751283.9482 801292.2644 567316.3514 1720.982922 715314.7556 1512739.873 1232502.021 546008.0425 2612485.896 711.9437642 561.7527117 516.5916389
Dolichotheline 4617499.018 3533274.093 11624898.78 7020891.716 2836487.602 1917905.868 260335.4587 567421.8706 1691490.333 16072225.82 17770099.89 13019551.02 9126466.941 3446756.312 20972451.2 4322214.082 5898358.578 2100799.392 7068984.6 10010146.41 5893178.244 2189914.969 168836.6593 150502.9366 300421.6037 369745.092 1609195.787 4045919.11 190922.3303 729832.4224 9137768.893 6955110.165 5681283.45 397429.5347 4457433.752 2706823.314 9506803.186 384918.1955 4710106.134 5647986.1 3333481.41 2638311.964 4268021.955 1232228.318 607955.428 352731.4151
dopamine 636935.5906 457557.22 145141.9414 168752.4918 115293.2118 117626.9486 31598.39485 70250.04389 18267.25791 277751.2806 77807.07028 211494.593 167838.7794 190700.4764 16538.65901 473426.6983 407499.9372 1234762.748 87596.43795 82840.48138 86693.64285 89304.96696 1463561.185 1409133.252 128465.8051 234262.7016 332938.9539 18244.92999 111782.0323 72763.8674 81557.79156 94319.25158 79093.78176 325236.7261 387899.0145 388571.2753 1286763.494 138822.2179 80208.18608 100430.226 47482.85044 69142.86999 66164.96172 2965.461171 6764.504117 4126.13902
D-Phenylalanine 127969456.1 105637915.9 90513435.72 160375394.5 86683536.82 150256609 1127595.274 1293035.907 450913.9646 2683978.396 2700950.139 1216717.197 81212458.92 43879498.72 956565.1184 112236919.8 141973527.1 199299298.4 132956001.2 66159941.94 76092292.61 698858.1597 869962.42 474909.7153 1502657.291 511948.8418 29828513.37 1319923.782 470273.651 976054.5458 36295762.77 62010376.87 23031841.39 3243411.385 62064404.98 45333999.08 79297512.72 3031030.608 79825922.69 94214162.64 75806832.49 27910657.91 50617441.41 76314.20426 57519.94912 62198.38237
D-Proline 4545794.075 23795702.05 9169209.218 1815515.281 6169831.347 7046524.347 21292.16616 20426.31199 19341.90161 148424.2209 3966799.489 293335.3911 758640.1949 4788694.013 231056.9345 132258.5089 1461012.251 973413.1247 4267038.774 6377246.082 4626346.36 193215.4314 48541.63353 30441.60759 24978.99586 25024.99073 3489215.855 48813.59595 95281.45551 18791.08805 5177951.82 9958184.601 8797529.346 88036.34602 20561966.25 23483011.94 14533945.15 59847.50601 11780130.01 9857077.607 50212096.87 21263348.97 94338904 5485.175458 5773.921134 5173.031102
D-Tryptophan 16690462.69 32084631.09 19529691 14009521.54 33685737.26 11054158.74 18461.85064 24663.83713 45314.14269 10999869.2 10169182.66 11736011.54 13347088.81 18580281.15 2093270.697 36462209.57 40684134.32 51957121.84 3656903.289 28219113.64 3712274.445 42542.57487 31018.92908 23893.06623 113693.7304 51234.87326 10495733.41 46299.97475 25752.19875 55832.96944 10305945.68 16315372.48 15086153.81 522251.1451 19883168.73 9612063.232 16680913.83 199526.9291 19887882.48 28478734 16262400.22 20154741.38 1546889.562 5701.893778 551965.6774 11470.33847
EJ4025000 103869.9554 27720.81703 26252.52972 87308.54687 24507.22946 14268.17671 35403.73725 39431.14583 122360.5335 7297.257328 209162.7693 91384.05857 29447.22973 34533.45862 79905.62791 37894.00438 20615.39367 10161.04492 23962.52292 32586.33802 104186.8086 14208.27309 19082.73032 30011.8391 55607.33451 21893.83842 8495.876769 148880.0302 48849.24132 307632.3254 30815.59499 8341.941766 51619.60019 99385.51178 29628.5329 2007.399806 8585.687543 97338.52872 7370.192275 14877.38655 5387.946628 35476.7647 46173.95393 7504.431649 7939.024931 5077.548558
ethambutol 7477963.458 6129424.556 7266604.267 13910821.33 11111252.37 9748000.904 5334365.174 9751947.058 9292962.282 3395595.821 2892492.98 2720370.346 5950754.123 9971207.273 8548698.414 16556896.82 16831816.63 10616830.76 8080311.674 8818029.27 10371865.8 37988320.77 14950228.08 12841440.73 7639819.362 5670282.729 7031343.1 22300466.6 20762124.5 19667298.3 4656147.227 4858749.261 5576552.114 8769051.037 8654645.333 2412984.2 2296514.36 10142846.36 5877731.431 8510469.908 1195828.959 6061112.238 3720364.977 975445.8045 1027202.749 534092.2125
Ethephon 89597401.5 127554794.1 61102299.59 63366751.6 90878983.76 98769208.97 43043965.68 63498225.36 23584724.65 97160670.35 405008854 124270721.2 62431458.36 52493504.41 121347664.2 72388796.03 61498194.14 48155690.23 74837059.85 78048929.44 122750458.3 81164281.43 29662946.32 54900485.32 30378798.69 61476036.26 135363969.6 76922499.62 41250452.08 28445048.89 61112020.01 95632408.45 91455475.51 39724317.51 186320297.4 62358042.63 135478035.8 28665200.21 146886500.4 78499869.79 142950421 100712083.5 197199622.9 8176828.571 10218935.21 4703781.154
Ethinylestradiol sulfonate 181264.2067 32046.7804 23361.87016 444478.4207 6892.685522 59212.12524 161484.0867 139416.3536 1175790.749 520567.6927 28735.07965 128979.0455 269220.3802 43935.32242 100719.7293 227670.5056 325924.1638 189292.8959 18941.58605 33204.97423 105627.0003 312783.944 137637.8808 312369.6833 264895.2443 373885.9187 85764.69064 250636.0641 118096.9728 830229.3489 63704.96907 115002.5222 21325.51638 325356.8798 28736.25756 41315.22614 43869.23838 379317.8827 27061.00594 41805.25395 24401.21451 92550.49681 121700.0947 34677.88025 54167.44365 41163.58684
ethyl 2-{4-[(4-methoxyphenyl)methylene]-5-oxo-2-phenyl-4,5-dihydro-1H-imidazol-1-yl}acetate 118844286.5 20907722.78 29952154.52 32264418.95 35279411.21 34208513.01 61371569.35 56639641.98 66878503.61 41671285.06 23859654.72 65224897.78 38452461.23 37411204.55 42885982.5 246271932.4 156646317.1 167835759.8 26758754.67 45447324.36 23618606.84 60993946.16 231682536.5 92712558.62 52639295.32 114185568 39390239.17 49928646.36 88856467.27 49665942.67 17072923.12 36815130.7 29844521.2 100609475.3 38432997.35 4966891.993 42069126.83 35954430.33 38718874.26 57606678.8 4076789.669 49678070.83 6708385.929 4217576.269 4279226.445 6240438.775
ethyl dibunate 1770809.244 205625.4534 251036.9867 470395.3152 195496.8119 48084.15679 543360.0867 1089002.919 946543.6717 458864.2403 674790.4525 407880.2171 819337.5302 873375.7774 572704.3264 477492.6629 508797.4397 414462.8527 184987.0651 179201.4481 265716.8654 457283.7096 794740.5176 1379618.765 3383662.567 3207752.102 938052.4404 1730573.31 567965.2635 1532275.696 132672.1299 250838.1486 156538.3812 1518774.294 4408553.979 60586.41461 180541.4972 143459.2792 251892.4283 861419.7116 79843.42668 120630.167 91544.27229 174849.8982 135184.9794 185364.0136
Etiracetam 547407.8674 281665.3514 3695972.471 1708743.988 1571951.883 4357468.811 213327.6414 1059007.166 1340922.998 8400933.907 1845634.423 840919.5925 4204306.833 5187345.588 3558152.678 245391.1081 577100.0932 1351137.825 5587410.81 3162404.971 3221981.824 38152.53548 206251.8881 81874.93287 260054.8663 228151.7995 1356396.655 46709.11051 417136.374 375937.623 3634347.165 710959.2322 2641193.593 145060.106 2985814.163 2279145.73 2729596.193 106190.8115 3494717.915 1042603.472 2667650.606 3000763.418 317015.6042 28838.9703 201519.68 596152.9856
Farnesylcysteine 228822.5187 32413.19571 64154.51865 43763.56037 239727.6215 10343.30314 29089.94855 208124.4351 157443.0834 105867.0811 236946.7714 349826.5537 85966.14038 347273.4246 329925.5207 2297398.236 429558.3112 686132.8398 115821.1195 349486.7184 47918.16401 87581.14669 1123404.018 72962.12916 207166.1885 1065035.926 218785.3084 180421.6671 131604.7478 150800.1174 17949.53738 24161.68767 26413.1783 685794.121 86253.72903 37612.88721 59793.07346 89981.03823 495011.0452 85183.158 20682.05869 95994.63049 72909.30714 10585.79492 7874.359482 9304.032456
Fingolimod 27321.39332 49641.74833 36402.88505 27730.52098 38295.55032 13604.34111 194983.8417 367506.6344 308101.8861 1699449.464 904205.9066 318632.4113 198198.3847 112546.5384 76078.94248 6079.408058 109410.6471 35232.82854 19122.51237 15872.04474 53770.37095 60574.50161 81341.60334 48158.30486 663672.4616 173491.1395 247366.6841 62737.87877 450569.1566 532798.9719 87768.99356 38283.88073 47953.62423 46407.4604 20236.6624 8494.961998 13158.98737 196508.0171 48267.29921 41818.78481 2631.785879 33717.19079 19638.25761 7609.570892 11185.65395 21191.32975
Gabapentin 312207.6922 431481.6824 523894.8522 173695.3727 193373.038 509969.2265 337975.5364 171149.5392 2484120.444 181582.0742 263706.5874 59098.58887 167593.2909 38616.2916 218124.9017 384449.4625 395638.0757 173186.1518 322341.3064 816714.897 32736.7806 598390.1668 165188.2326 485384.9879 620208.3654 1233763.168 176010.5943 2302589.52 1996916.347 1074689.011 137574.0815 65947.75728 367707.5458 90051.89332 257113.3814 118759.3725 109248.6996 793154.7858 269628.0058 454226.1717 131307.8061 492023.1045 472722.309 137181.6564 127951.5752 50012.89803
gamma-Coniceine 123322009.4 16558442.86 31295737.63 27980869.98 58446670.66 71110879.18 199802849.8 255591191.2 100938979.7 276991357 145452182.4 443096372.9 340815159.4 758123998.5 204253826.3 104529761.1 59481414.22 21899603.51 66931392.99 39590817.26 29853482.29 122806154.9 133802246.4 99046201.99 134407737.5 216913368.2 51072521.86 325518478.5 350950903.9 191366759.6 77868700.16 125339511.3 80954102.08 157225421.1 127457488.5 137168967.6 174102821.1 209136288.6 203151628.6 101295827 56236275.48 64307373.12 119090381 16218857.62 6622268.29 9185564.592
Ggamma-L-Glutamyl-L-glutamicacid 20609017.53 7637971.683 5274777.921 8818578.965 7435809.121 3014750.721 13873558.92 19649894.37 27760235.1 10838066.56 15343870.25 13510751.15 10395916.66 18873875.22 9885021.698 63702289.95 24081629.47 28514320.31 4233183.365 17974789.72 25738895.09 16450679.18 32745948.2 17812244.53 38088869.98 29355220.48 18013657.07 24700280.01 4421770.87 16680302.52 4214168.571 7545204.508 2174807.619 26517550.57 5701265.209 6690719.539 42181319.07 24683302.39 10911601.89 5434925.345 4914219.116 29294760.01 2558010.727 1111380.355 4357561.68 546804.6051
Glycerol 5-hydroxydodecanoate 6301856.667 59440217.7 26726373.4 12786766.24 7298998.87 4819221.189 14687844.68 13595148.61 24739063.84 14503265.9 19939849.59 12672644.97 12388741.77 9261400.603 14607219.98 14932452.47 11796528.58 17689843.04 9546926.264 7654273.845 28101647.82 20655059.82 16482338.85 20513974.85 27368461.92 59860215.26 11736604.44 40670552.44 20479955.33 26843678.23 4208999.765 4485793.385 14808808.91 12939487.2 23486033.32 8730763.666 7410954.083 12481270.85 7678943.832 10243611.54 7799363.152 25393429.68 16110756.72 3067989.508 2682886.749 2321930.063
Guanine 11098673 12188007.55 9790976.311 23849398.11 17831810.25 19298732.23 87309.53176 210237.25 710824.7961 323800.2131 767434.3616 424334.3682 10964159.07 9235300.761 235789.364 11881736.02 16269181.36 6473767.396 2378954.46 13359172.68 2662296.204 59043.52861 601191.4871 262696.932 1009061.214 429626.2826 3807973.155 261584.6842 177055.0517 376265.1052 4622696.794 5535860.537 4543754.668 758565.8898 7342277.429 4712473.491 6265460.1 1120174.905 6004752.744 8232912.038 5609136.272 5501034.395 6535328.718 89734.3714 26152.5937 20480.64177
Heptaethylene Glycol 56227546.71 26626666.87 22014629.68 41212303.23 8911530.412 12608606.29 26103905.35 17802283.57 13165668.56 16667038.6 7463364.671 28088052.33 21986403.18 17176603.42 15712757.43 49299588.51 98679390.36 79560060.78 9390049.101 12104522.28 24087559.82 9663488.781 27499288.81 32137815.53 34517397.77 60955782.79 31413306.69 8952742.557 82606208.07 20348446.11 7153156.992 28122712.17 5058160.059 15674268.98 25056681.79 100135085.9 16319057.43 28426920.45 3840283.719 8399425.033 124370146.7 33529329.77 7168411.372 3623681.296 7565287.193 7443745.287
heptaminol 1489603.234 79647.32297 442647.9741 342033.6082 335951.7615 285437.2679 1410718.103 2345141.297 674900.6362 94863.29034 471703.263 767862.139 439739.7665 1024050.267 459856.7466 410933.9016 357744.5822 308796.0096 644949.2599 328076.0127 575904.0415 455149.0187 506662.9758 265139.5228 641171.9995 283200.9028 179251.5842 279337.3103 106429.3763 5878070.787 422623.3892 317797.0219 150296.6094 371184.6752 301619.5012 288347.7076 168813.8067 3112850.213 692954.4296 238968.8954 359683.388 172978.2305 95835.37944 81710.35632 78869.60098 94134.36775
Hexadecanamide;Palmiticamide 10091193.66 6190795.266 15674153.13 12665625.03 13279042.05 13716068.5 12905576.9 26475742.37 20389944.99 18728316.47 22092541.96 41114908.94 17766871.03 7196931.232 30712951.88 8759416.503 8686602.798 4840781.489 11390684.34 10310389.8 7413494.219 4264517.1 20438871.76 19628192.09 50142314.7 29692869.23 34552630.01 6075957.528 46011627.39 19405567.54 11068973.65 11501635.02 10756492.81 17236634.71 17737518.85 6780904.973 5526570.364 30963985.67 11098725.68 7802731.989 9089192.161 8122744.405 5358952.694 3348574.879 4733805.955 2371618.225
Hexylamine 940275831 1971656254 852624755.6 3183331665 2168867686 2454966309 153892017.6 269345440 203598201.7 1065295999 2069795822 2242633009 2363311010 2086142454 271725595.5 1628587005 2119991318 2158300970 2136366730 1971075634 1519826870 1105286970 175536951.3 161323593.3 181942254.7 192146966.4 971312024.6 1007268208 214741792.4 243863482.1 325977451.3 243612799.5 302936542.4 156002578 1323932556 1267170552 1096486582 159639792 539168167.3 726195372.4 483591788.7 329564930.8 399809498.6 41292901.52 28356495.86 17016590.75
HO-dPEG8-OH 297470.5478 37216.26631 25863.16416 33503.18458 39296.02152 71105.96062 68557.82651 27803.83687 219468.8744 232326.7947 18387.76154 52431.78851 51294.82086 26845.99353 117704.0892 183028.2106 299076.2412 272663.0868 44474.03154 64237.11368 23295.98337 29144.70193 653986.91 150337.7675 207599.9214 27055.77102 164639.2198 74392.07542 92236.74254 22879.65736 111213.0703 268674.2833 39571.16508 577240.1697 62335.91422 50858.27182 235820.8562 21915.83278 9338.831137 339204.2429 67321.43527 164966.5043 18110.01362 33372.42809 9571.482422 1919.177066
Hopantenic acid 144621.4728 119368.237 218413.0957 267066.4381 221204.9939 231303.131 6955.407716 9019.310545 21587.564 204751.8742 244283.5025 154889.6215 170451.0743 213566.4633 833121.3046 389246.778 313524.6364 286843.4444 188623.0314 152654.4602 219119.6948 14892.20479 12297.92591 9262.071618 36341.71659 22889.78561 168353.9807 14403.01229 6850.847513 8789.599197 260005.456 980058.5207 227039.514 13131.73734 242223.1862 98477.03496 188106.2204 15309.36002 1997072.316 565458.9031 338960.6666 139250.4831 172520.0257 2973.037812 152859.6132 3152.833733
Huperzine 12453846.46 14142202.58 14877439.57 10103594.72 51560283.98 16964911.26 62084.01225 164923.8139 62882.45778 248090.3743 112080.7321 187810.9291 5072379.686 8380886.596 185417.0674 2342479.841 2152281.178 1304723.672 21298736.34 12532500.63 10743135.25 80038.31576 133388.1726 330083.2863 516728.4927 168574.9475 248921.646 1708651.318 4442966.176 4704716.962 600286.486 1114040.189 654067.6854 7472459.253 2529186.188 4339268.372 3384867.641 829206.2925 513682.0997 456428.202 105280.7549 141508.8485 126865.1803 20686.20582 10455.95728 7913.983868
IE1225000 3229564.498 1487198.267 3290510.779 4916751.82 3679026.799 3466353.112 226341.5706 209543.3888 1634853.786 356184.6335 94428.06295 695134.5701 5000088.391 1938427.438 207920.3403 1711854.105 4557983.46 2663831.006 2461954.857 3000149.256 2447525.102 173370.1036 587159.1276 426554.2293 1002168.861 931889.1922 1530892.671 550690.0406 154083.3339 2276164.547 1268558.739 1432043.829 3004436.742 510617.6929 2221148.684 1201788.933 689673.5703 202643.7789 3224911.72 5060888.612 2182364.25 3864053.169 1296683.573 57878.80798 41321.58487 15163.73669
Imagabalin 3701227.105 1198353.971 2464459.515 4747713.013 2894490.365 2702414.645 175567.0929 471726.5915 857784.6815 3386697.838 458602.5687 792856.3641 2725896.004 662590.8916 108651.0878 1882521.152 1572517.538 665571.5779 2003782.658 856274.8514 1746450.008 1185343.141 243180.4071 2368611.134 337969.1666 236911.7012 1680984.012 1221740.081 3273709.848 636784.7223 1590342.572 3801925.404 1076395.973 272676.3356 2627279.48 1016972.087 1426713.225 192329.001 5561469.539 5243940.447 1119930.406 2297498.277 1554781.733 211890.5414 417421.5283 233001.7005
Imidazole-4-acetaldehyde 2584499.206 9311986.069 40975328.99 1300473.075 60421068.67 65365577.62 684599.9118 468941.4376 316327.2915 11476952.26 1849489.069 5953644.335 1394096.557 966037.2271 896707.4231 583991.6974 1422836.347 301433.1374 33819848.6 11095321.62 13489832.66 289103.5747 1235208.726 1179213.803 1030656.653 562897.0503 2137683.971 795985.305 2372342.138 901863.1587 46051902.64 33449070.75 8495549.903 1253486.613 3728117.084 1692704.855 2727918.611 1835664.523 58601973.11 33288531.98 10623184.43 16029430.6 17929825.57 51306.12354 62766.32674 25079.7666
Indane 5193031.723 2048092.522 4771850.954 2438386.968 1540317.34 3085786.761 2796991.061 2777579.618 1196680.883 3521090.782 2141934.034 1615153.633 2333797.809 2689322.605 1466493.85 24928855.13 36255394.94 15264519.04 4604882.307 2466731.146 1190749.863 3938575.133 5930514.758 5774337.741 4418836.223 8157990.08 3452254.79 1143957.377 11683963.35 2136736.746 3126346.109 4897454.237 4447020.76 6625454.857 7095140.295 2441990.317 2719299.64 9343382.036 3357142.635 1048541.255 1619036.502 1279942.766 1270259.22 193661.3516 219061.0864 140482.5848
Indoleacrylicacid 16690462.69 32084631.09 19529691 7588149.955 33685737.26 28378980.88 17637.37655 23562.39312 43290.492 175319.1878 123435.1715 166319.1822 12131480.44 18580281.15 43225.94584 28780025.28 40684134.32 51957121.84 27290575.06 28219113.64 5512347.444 73839.58313 29633.67773 22826.04351 108616.3664 48946.81305 10495733.41 404405.1766 111549.0063 291651.5264 4646139.682 16315372.48 15086153.81 522251.1451 19883168.73 9612063.232 16680913.83 1171051.317 19887882.48 28478734 16262400.22 20154741.38 3286886.94 5447.257132 12253.17265 7474.057655
Inosine 19132344.58 15347997.55 13773969.78 40731973.69 27887799.78 32160300.26 93454.19438 261190.1956 883099.7719 402276.195 310955.9697 360967.2952 21241208.13 18672379.56 292935.1011 47733609.86 69395819.06 61820847.26 23602948.67 13289590.45 12823388.27 195653.3634 433322.808 179776.5694 202972.8568 300797.4917 3703784.493 932027.8808 585805.0578 867673.2977 17178885.1 18703700.22 16661833.2 1443044.275 17255202.38 9734889.273 14367109.82 1655267.689 16185722.97 24746973.6 16780856.91 21022393.91 19594718.86 111482.3278 32490.91711 25444.31507
Inspra 2659434.102 682571.9087 1235810.854 869687.7803 562815.2712 1276547.92 480239.4656 835104.6803 622390.0689 698300.3702 1442287.153 1677463.28 1154943.143 561206.2147 919890.3961 1227786.751 409937.2065 1364389.892 804746.8565 438319.5664 986333.1723 1345778.49 5096728.008 871662.847 4188240.805 1883585.664 939890.6348 962643.0895 1670467.069 1740747.624 1517878.123 1246489.348 1339002.023 612072.8627 1000886.379 18281720.57 905721.4592 4502460.545 1643406.353 2500450.583 29800893.7 1512040.164 2326688.767 55491.11369 38577.69542 42727.25102
Isoleucine - 6C13 336404099.6 481917011.7 232573422.3 260121712.6 181249732.9 307281130.4 448468.4333 1541104.217 555995.2043 316732532.5 605790405.7 314604575.4 238573391.5 301153968.6 1660985.652 116786539.5 158490673.6 91782533.71 206794095.3 179803426.3 270806053.4 11301081.11 3192570.901 2127280.675 2421780.118 1573914.488 206448481.2 3625886.961 665739.6498 1140600.836 215018383.6 240844365.2 141045198.9 2537082.053 499515661.7 478872348.2 266789326.8 1882460.739 304374705.9 434612397 547337270.2 446490884.5 896218168.6 65641.90995 64243.89725 46315.77053
Isoniazid 445763.2387 400959.3781 76668.62216 109989.5374 132569.1596 173782.7547 41326.71602 41584.11831 56751.60574 270564.7168 16049.00788 985903.8759 223089.9723 231122.8911 152287.1147 316587.417 37710.06507 706969.1052 333168.3825 73252.13051 131426.5957 199950.0323 24541.45052 175995.2006 144781.5099 34095.54291 67767.34926 203201.464 252905.5526 405717.0559 158021.4097 232356.2366 157963.7182 138903.6478 270273.041 604010.2197 564719.6423 244525.9534 426663.4936 228493.2604 948564.502 181003.1478 14381.88526 3793.058835 5330.536488 3679.992397
ISOXYL 1567436.167 1346219.926 1711662.521 6090198.234 1246778.31 909527.3586 38624.004 302572.6991 166202.779 5491589.451 1749171.76 3090933.254 4121689.491 1195125.338 456261.8326 885330.3788 1710403.044 2070313.169 3409377.395 976935.3954 3061647.219 62412.2376 74427.83713 47798.38906 115310.4597 116700.4704 855387.8321 236311.3077 106161.1707 265528.3256 1144667.867 4531364.121 1015908.982 109560.3332 649910.0484 1233245.843 1667578.316 130586.7388 2162445.638 1531777.958 760303.6345 845295.764 883621.6337 134114.185 190234.9396 57221.1394
KJ9800000 2910666.508 454398.4959 1601776.868 912766.4349 2805510.817 548698.2724 676489.7213 565044.4208 785593.8767 1589629.764 3168766.703 6626392.771 1652425.111 1866015.293 58379.73306 1960704.204 756051.2259 5670427.612 580646.9006 1003749.317 623549.1503 1391842.132 3310835.193 1143534.372 4680515.632 1333036.416 1189300.37 1577304.039 737867.7535 2326008.627 862779.2606 566880.3859 633772.1116 3684187.031 510216.6781 5091013.288 4857429.537 2981682.846 353099.3076 299984.3297 30541155.96 2028077.55 2803548.098 5744.789091 21286.19447 20644.2012
Korec 419809.4252 222686.963 188185.9634 207358.8016 1579727.966 1440548.67 1848973.19 2215559.272 2838192.153 202944.243 160813.2012 309248.4355 531334.4866 564840.3896 1328991.533 655983.9653 734931.617 363008.6581 192135.6313 249462.0094 157162.2904 760236.1537 10323503.54 539074.7253 2133384.867 860689.195 272811.0411 306926.9798 2468747.649 470972.7521 348825.4929 143300.5763 792610.3994 1331154.723 144720.3468 90669.96546 237394.2064 1563806.947 438712.2669 829860.8091 103118.4485 144343.8188 110827.3143 105038.0061 143563.8999 113302.1393
L-alpha-lysophosphatidylcholine 14786913.92 12837905.26 10156856.88 30659629.8 22916732.69 24113937.09 71730.18337 200474.9037 677817.7158 308764.5817 221242.1712 277058.1936 18290172.84 15924654.04 224840.5078 7306889.148 11520222 9271210.087 8825956.244 14274768.46 7693390.743 56301.84811 92462.16428 68828.63243 200294.229 231092.7449 2971124.583 254546.0705 87141.81474 320535.8978 1457781.87 1499932.099 4676356.332 812789.3289 7601515.28 4429155.764 6621560.601 167251.8855 4923829.593 6352102.651 5057055.123 7717339.672 7164281.45 94942.25009 24938.20056 21543.97913
Lauramide 8936591.23 2797618.073 3770980.013 5782669.35 2820162.286 1561428.286 17551815.69 19226200.19 30575514.91 14339653.59 7426787.911 11622338.92 7956636.713 5743371.888 10212049.15 5217077.178 3631974.194 8887115.146 6328509.655 2131937.217 7143805.194 25113773.74 6097836.35 9696966.131 18522112.75 34404752.38 8475996.074 20217010.45 9040442.373 16491926.49 8348975.36 4115655.565 3267930.147 13073646.33 10572397.05 2751823.388 2439823.946 13678574.14 9329066.294 4746068.715 1247726.275 3327602.238 6091222.012 812274.1683 1283726.03 1110844.639
Leucamine 502903637.8 97929368.23 240704701.4 309022718.1 345269409.9 246113176 1308975711 900961083.2 925219371.4 518583303.7 214521871.5 270449254.1 230801599.1 333789361.1 887975240.4 543031662.6 283072782 345076108.7 225620571.8 321719509.2 227706538.6 1174458958 791411413.9 984018758.4 701713222.2 768667581.2 425992285.2 804645299 812523307.2 1018090833 487321319.2 419974512.9 202702657.7 638352833.7 216414053.5 413577918.9 381867902.3 644951908.4 412762511.4 205024253.2 171295409.5 331488689.6 128500967.8 89115744.25 62825835.68 69350675.95
Leucinamide 10554862.35 20323958.18 31391329 19584107.21 9711634.006 9294096.958 36520961.98 31521361.71 19356178.52 27382009.81 22335897.04 49062680.17 27394137.54 29961715.58 13134335.95 29631932.98 18681816.86 36511081.4 16852412.57 8981874.755 12216425.98 243755611.2 52258378.75 63228118.91 81834788.53 86429206.08 67093653.41 132267767.6 25854003.46 88447502.16 60619748.13 16708465.23 22629251.53 14365948.61 4203422.106 26134227.43 9891999.851 49659023.86 20370139.41 33515073.32 28312929.72 15901664.95 10361771.96 3154763.68 2585284.564 4800163.771
Levallorphan 1371490.819 370841.1904 729051.7679 305321.3452 352174.9223 189480.7332 399558.7409 1816035.086 1174014.957 2087398.027 1867581.258 1007454.028 830691.6474 318222.8161 3576508.611 479585.4111 336107.0386 514679.2393 327059.5425 304790.3567 1229708.063 1022072.803 1007267.694 2794039.893 481025.2986 1391133.652 1575121.354 313718.3814 1340563.563 918128.359 794863.6801 508585.6026 817816.0578 3477036.826 484107.2528 602638.0583 713480.0009 2673738.381 1935318.062 880233.5654 291479.5809 315258.9221 201993.856 151167.8125 83942.61441 181988.6505
Levamisole hydrochloride 1197260928 347792594.6 626861927.9 572025824.3 571990888.3 313038230.6 228171921.1 199417908.3 110208716.7 831855320.8 1837401249 1934134280 612233444.5 532641011.3 13058257.19 866254618.7 299312639.9 946832329.7 639160191.6 693509998.4 462794121.5 543928827.8 891334142 572150812.4 2026307142 950408584.7 534741459.6 526345682.9 435802556 448849497.5 331218110.3 363828888.9 231266629 1082390458 569249156.9 3370962784 1668231530 689008728.5 537335005.1 468005927.4 5179880678 695237285.6 1008394421 1168663.545 677709.1251 236387.2962
L-Hypoglycin 48023.84999 45189.04373 40023.67532 70235.84627 72848.58097 49216.21041 4921.065771 6574.225252 7607.592071 111592.7368 160754.3803 84975.41183 52337.91175 158098.0399 10670.10875 52248.3305 70264.65971 80525.13214 42443.32176 35766.77494 66598.43808 10928.0548 6839.849042 5147.771861 4991.971977 10134.80366 90946.20916 5746.495502 4720.487946 8256.518805 57104.16742 478148.5854 102784.3809 14287.40722 57294.38822 79070.27484 45194.09675 6437.083177 115937.3945 95246.52037 63450.87264 48863.25038 33838.08064 1498.752815 2958.999947 2085.36282
LQ1825000 819121.0943 518903.6334 6619431.517 1429957.746 2939714.992 2650684.175 1493885.863 1859620.722 3930811.816 1082106.673 1140358.527 1683648.062 355774.811 2724733.629 1550659.938 2629067.184 1342405.885 1750440 794656.0917 2415905.291 1990144.348 6259292.126 5001927.933 2394931.516 1478731.767 1687314.21 1003724.17 4965195.212 1912525.522 4224502.93 1510321.067 484695.8809 786856.3243 1251789.155 1134218.895 7195576.584 448416.0113 3297248.715 496503.1747 4407192.272 846418.0323 411923.8717 2365166.233 578780.3361 433801.5208 274119.5313
lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 436162151.6 372369251.4 330726323.2 516336563.6 630180276.7 650918497.7 791546.9775 1391514.471 416128.6319 8175372.752 5397836.132 7388551.694 477327916 340752658.7 297644.8711 15433712.03 111198140 113625685.7 420350327.7 347713229.5 171378374.1 2952792.355 3470892.747 4591561.417 2919887.816 5994843.426 76580714.84 6865273.801 12172689.9 12235967.23 104463517.4 116895589.4 108137797.7 17168928.82 211868475.5 127016474.9 171190774.5 9177219.191 158369557.2 158692527.9 147963290.8 181941419.2 234717276.6 143377.1356 47558.33786 27804.62448
MACAMIDE 1 14506198.83 12655475.2 13569437.62 25076873.67 8185880.284 4364394.967 45232205.97 52863267.73 56626017.27 45646069.89 54878681.42 49555824.19 29223775.64 36031252.63 53750990.84 85238161.21 51148056.75 19981269.72 22338306.11 12449380.58 20706485.68 30232769.16 28341753.81 43060723.44 59252353.18 42916770.45 33172757.03 63501159.2 19715439.1 55440473.53 30509654.33 19368211.3 18333483.85 103311099.2 35449001.42 18086935.04 9028778.506 40544092 15044090.4 71217313.02 28803322.24 7145696.786 8053550.673 3937467.399 4556296.157 4067815.839
Menaquinone 8 3372430.42 28331049.09 26160483.55 698348.7692 11922996.58 15544714.83 92668.196 132178.4053 149381.9761 934751.7436 599220.7485 2363113.108 37925738.26 14041063.93 88180.50997 1454348.514 1753527.095 452039.4059 513012.4595 19561723.97 7730551.149 240629.7002 1409788.637 2104463.384 975464.6604 916341.4293 8225843.496 1510942.522 724157.4821 431368.2528 54875078.25 83920719.4 1146483.91 1716024.012 24167933.47 13621185.28 20307369.07 546027.4643 27200132.75 24326271.63 5612772.82 43524488.99 4533855.833 21953.98288 4003.969114 12967.72971
Menatetrenone 166427.3951 126474.4681 85235.43854 522906.9463 629662.6174 85509.25905 195788.3199 533244.218 48000.87133 150432.0919 297829.8532 136578.532 202265.7105 621721.0675 32939.70758 75259.57365 96652.7482 28603.78117 104127.5552 224348.2883 48824.00691 510597.6461 538464.1765 219215.62 97750.64695 345326.013 122244.3768 210453.5203 766423.2314 68828.90159 90034.8483 60074.61529 77108.42323 259567.6131 49961.55992 80711.33258 173489.6842 690924.6102 82725.47811 42931.74934 41877.656 235957.6056 89573.49913 11616.46378 7506.620125 3404.47768
mephentermine 1605970.712 4196779.669 1626001.938 3390556.005 1903158.392 622914.6798 1993863.013 3323809.166 5770367.355 2759608.688 1557378.076 1355194.722 1815469.27 2409377.933 2071721.695 2816662.073 3189174.771 2636407.096 1506760.014 1705269.667 1996447.388 3269556.565 2806907.324 3867931.897 3169027.284 3230018.167 1523305.865 5109734.56 3399146.535 5646124.049 1977368.974 1325899.952 1126538.902 3676457.277 1705132.439 1825309.63 1303085.481 2415536.37 3635706.883 1654870.498 1156745.938 1473083.798 1804017.512 397551.1662 341935.803 281472.4393
Metanephrine 623445.6477 2006893.73 1052654.156 5437103.256 4123778.9 4320296.025 60455.78 168964.6688 571279.7149 260233.5969 186467.7796 233510.7539 2320832.212 400018.7532 189500.5371 906766.138 589507.341 861418.1885 2467611.349 2709989.614 1930347.949 47452.43889 77929.15059 35288.18925 131303.7094 110619.0382 319330.8046 233870.3239 36303.41528 220973.4887 1900915.195 757695.1153 2285507.655 74864.74396 815604.231 1058243.446 1323080.804 108885.6437 1511529.486 2070145.794 1497698.596 1760421.538 1836474.826 72118.22997 21018.46525 16459.99866
met-arg 959587.9852 1183945.472 1050508.418 708839.7486 788148.9191 192470.7989 2730031.659 1662457.546 2767893.153 191190.686 1511681.72 837540.6969 804530.5134 974641.3375 552854.0908 1312940.151 1565816.277 5798341.298 398413.6804 628271.9709 485016.6595 621836.8836 973517.288 2166899.091 1066953.293 3640271.052 564011.6928 444624.5356 455916.0894 2227169.239 345884.9955 195598.8061 123874.1981 714479.1136 213908.0894 212191.658 1920093.513 2009685.769 363207.2398 80911.20571 630777.7198 160069.7052 45606.10177 216999.0477 129122.6047 32114.12751
Methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethyl-2,4,6,8,10,12,14,16,18,20,24-hexacosaundecaenoate 13151916.18 816831.6673 1462699.958 2235225.055 3818478.949 481311.9014 670180.2505 633102.368 1872290.445 564896.8383 2769964.987 3353172.184 3799069.313 1035301.982 697832.96 6638726.522 5001858.292 8946670.193 408079.7615 748931.5249 343817.4733 5659338.3 2131468.236 1289795.541 6367803.091 5054866.028 1736998.337 6168722.218 1164745.764 1731254.8 538066.4354 235961.3747 355434.462 1024716.745 182870.8582 124800.4372 3134334.715 4923063.082 475022.8183 331488.5841 122053.5925 298485.8893 1038132.446 96017.4629 43853.94146 36983.51981
Methyl diisopropyl propionamide 74092.83176 354617.0161 183877.9172 558416.9644 192098.3742 537150.5915 2682421.278 1852457.975 199807.0195 306651.3347 721558.4274 124384.8779 325195.0883 126008.4392 649836.1007 848626.3489 319272.7055 407050.3736 315343.5206 138422.6059 230986.4623 351563.2185 160455.8431 769726.9096 638515.3688 2049064.886 327894.1655 614804.6704 10472148.74 970811.7827 127232.0837 107787.6395 2243135.733 147731.0581 165549.1508 250510.0217 177377.7242 375343.4959 159203.8355 51077.62451 223377.3385 376125.6914 356085.0459 112765.152 163369.9391 72452.51633
Methylimidazoleacetaldehyde 7685967.27 3647698.106 1471558.927 13430624.63 6714038.409 4395738.174 186588.0816 3001215.711 905063.1417 17135853.62 1651402.548 18193872.04 7745544.625 1310468.344 568700.1343 7280234.271 9439705.344 8089673.862 1764979.844 3587446.075 13919443.81 35726.52833 175015.1568 253558.824 254472.0261 445779.2697 1678129.456 61472.62003 458508.2007 1222872.383 12249270.96 12864867.37 4555550.167 1106677.04 8420680.645 4862110.857 7631302.825 245008.4486 8847032.873 7063580.723 4280717.861 5000846.594 4468307.221 122291.7348 264148.8756 479291.4143
Metyrapol 2010371.119 9214827.587 1198570.118 2799145.842 34144604.09 26514957.99 140539.0488 399430.7181 59252.7933 372668.5814 261160.9284 262256.5157 2166316.648 472636.1745 342089.6302 2257403.563 1461344.832 3611768.393 16530619.66 1856952.819 7783607.887 124640.4009 101320.17 469013.7767 192104.3559 504208.57 194387.7509 654214.6205 485981.7302 839692.8542 710823.1583 574911.6639 318026.3226 3622191.37 635932.7835 2430335.685 680846.4985 722912.901 1153271.811 834302.9927 1736533.437 2206225.859 1669097.807 51086.60045 40324.1544 29600.14463
MFCD02259286 344940.6832 1205127.646 969902.7638 1506184.017 290064.1464 700636.249 77398.21048 120942.2143 152675.9835 402555.8071 350681.4852 853639.6458 711525.756 384753.8842 115762.3491 79652.39195 214570.2803 115963.2468 1426278.072 677532.3896 375089.487 42684.71413 102595.1563 121571.0401 148091.9614 133229.9335 6595731.637 41205.5739 36899.45764 74554.94163 8731011.905 7377293.153 9020016.801 92402.1193 706548.1612 934311.9706 269285.8887 17794.52892 545153.7384 668061.8387 1975271.219 1691864.742 575236.3366 60370.37371 14147.47167 9930.463872
Miglitol 5086403.984 4886315.038 5578835.018 5539928.148 2717289.459 7958714.188 4865746.298 7159339.888 12392346.05 4646101.326 12689313.48 4826072.335 6493947.256 4853872.125 15753785.7 8759414.272 2937665.313 3808732.989 6644197.462 3585894.594 4038910.525 1362145.473 12123705.28 9868724.289 17329979.89 22823953.76 9521453.367 631118.8845 25682679.67 14034766.83 4501306.34 7529776.349 13601709.53 7597739.157 9041125.945 8341105.907 29561433.57 10693556.39 11843040.41 8534213.662 11905443.46 13627613.49 7511152.868 1393043.931 1133924.494 524718.1238
Militarinone A 38101885.32 20585360.48 33701845.39 31429701.2 25305831.29 13421722.98 11039750.52 22464447.41 12534150.29 25657768.36 27627119.4 43530386.44 19851124.11 18847336.82 643025.5776 137454086.5 13445443.41 23853842.57 41099421.3 27882640.28 17868851.96 31345394.28 26228125.28 26280250.82 48637325.28 28203057.3 23813261.72 24749028.65 27552004.75 25587948.48 30474175.38 15370639.78 19519040.45 51197720.22 18269879.78 139419272.4 65414928.68 30196461.55 18330174.67 30251722.8 259591970.5 32149938.89 29932520.28 20076.95952 27583.3409 22306.36335
Minoxidil 1930542.192 107249.0658 152818.5151 3265591.613 1494333.65 1504269.23 246143.3586 138573.1036 33770.02528 234433.0344 93312.48253 75898.92736 1462846.602 2078176.466 321368.4077 3847635.2 3533882.859 1569606.137 711674.9175 854859.9438 712137.3982 189688.3187 1124004.53 1565586.637 2622427.328 1074399.155 351239.1195 1780244.443 7098127.558 1780847.725 234327.6185 744652.6447 168100.7912 3242528.897 746562.7557 133328.2444 781333.1869 1762992.541 422335.8197 152128.2252 175182.7819 539211.05 96339.8302 12249.69444 17740.60146 6441.54891
MM3670000 103572782 50472833.81 92913563.15 71056748.9 47145739.46 52166989.79 105946085.4 84906827.28 100213726.6 99120376.2 46579849.35 101667874.4 68405938.32 67965533.6 44934155.68 312419023.5 116783420.6 524197090.7 54884679.13 105448238.8 29109412.99 45182565.6 116593128.2 130333662.1 221330065.5 162550549.5 129563771.5 140648571.7 126958453.3 120400885.7 93382311.89 44416328.16 76408337.73 93599829.1 76955568.21 59063158.32 84852725.74 104512373.6 41593000.86 40765884.28 99781165.43 123988799.3 75657472.53 14006299.88 8998064.561 20255610.44
Myristamide 20732630.9 29402162.03 25879488.02 8151924.625 34221036.34 40547254.42 6047443.062 15284793.43 12576270.97 88962139.08 27877299.95 91108423.76 15799761.25 11286782.07 3161247.493 11252514.15 14584023.92 7687352.67 47418618.09 21661792.42 27799761.6 4169948.263 10749840.73 8242483.818 5497590.399 11966215.69 6574048.746 5859419.284 12360095.43 9695888.936 21553692.62 27164523.64 24614403.75 11367078.13 23732938.9 21308824.59 26242762.58 25170128.51 14812181.18 21698603.33 25948464.61 29872994.05 14420271.75 801653.4409 2484050.886 214608.6878
N-(2,6,10,14-Tetramethylpentadecanoyl)glycine 3349613.498 1094228.675 3958113.779 1966636.881 2902189.34 5614054.266 4710960.346 3249347.853 3803657.771 2628004.084 763210.4089 1481409.922 1004613.508 4408656.315 3181380.079 1372915.791 1453843.756 3180183.855 2047955.327 3836874.605 3404190.742 3908570.045 10718938.5 10250040.26 3228889.665 11790088.01 2943929.086 2222955.345 6359650.624 6762922.749 3698244.166 6714152.841 9974996.572 2915965.144 4117648.258 352048.1582 6306058.23 4673344.671 9238405.905 7053491.866 1326798.321 6142957.186 2102898.615 295188.3863 198278.6815 181944.034
N,N-Dihydroxy-L-valine 499964.9517 86055.69993 87825.34766 1089586.418 276329.8784 168599.4019 8945.545921 11599.98953 27764.37457 78180.62191 47141.87252 75272.27916 211239.3086 695916.636 59919.35749 325218.3545 258039.8468 362093.3006 432486.0195 112116.9005 231917.6007 19153.28437 15816.70917 11912.21139 46740.1061 29439.19848 82538.73875 18524.1201 8811.068096 11304.55129 576648.3306 890106.8522 123696.4772 16889.09755 228344.4543 172189.609 211400.8479 19689.79945 157086.6525 691619.1718 205145.9221 204407.1606 106173.7262 3823.707734 32991.2337 4054.948336
N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide 34688206.22 150873612.4 211924689.4 96907588.93 175768632.6 76845173.81 159959.8928 115333.8095 154338.4304 2495637.33 3727055.078 2202433.702 88781121.36 141957401.8 113881.1293 6584752.351 4831168.634 7230715.963 63939162.29 16004522.64 28594779.14 7198525.91 2417436.042 1173947.29 1587991.405 4349393.115 70540843.76 14446723.33 1813071.539 1049687.639 104010876.2 125260521.8 316874268.1 15385820.74 48578386.41 22822611.95 8309587.456 6017644.457 388062289.3 123350419.4 63666309.92 92645440.48 568725959.6 60529.61117 18762.52667 10110.99292
N_N-Dimethylsphing-4-enine 59727.17996 114226.3588 18208.81383 57700.11791 33358.47128 209749.2342 167484.5065 502786.0796 115524.6621 343613.4432 56063.78569 2450379.652 124121.193 415932.6685 217554.5049 50612.29662 61145.57685 57620.21986 143530.8651 209365.2335 69932.98614 87472.03864 280877.6547 1982990.471 562401.3186 2116477.918 176839.5955 127386.5986 70723.39078 222494.0281 181576.34 257204.1377 74145.01295 104418.1796 47788.57345 50021.4157 59868.86414 471593.8161 78931.51709 177006.8323 108784.6004 32908.36927 62662.12967 32867.04555 6917.220513 45931.86605
N-{(2S,3R,4E)-3-Hydroxy-1-[(3-O-sulfo-beta-D-threo-hexopyranosyl)oxy]-4-octadecen-2-yl}docosanamide 371393.3585 159800.031 111234.326 588961.7038 148394.2876 224615.0732 92715.30816 167429.5311 120855.1172 214406.5235 172291.0192 173013.7914 590412.112 340962.5942 225680.6614 963584.6876 418786.4346 292823.2372 211032.4598 134875.6134 111830.0623 834381.8551 350540.9396 245372.7536 228234.9923 1877150.665 121954.7041 230011.4968 173619.0816 499526.3678 182764.7482 196432.7935 182204.8774 1223836.041 74528.03137 64724.54222 89714.71496 2278228.635 170881.0749 194147.7694 83608.86679 124813.7085 99748.96289 33702.44743 26602.33176 13892.67126
N1-(5-methylisoxazol-3-yl)-2-cyano-3-(4-cyanophenyl)acrylamide 9841881.924 29954690.58 8581394.101 45548142.17 24707674.12 8578672.449 18329713.88 46399444.88 31772195.01 74031303.4 22358118.39 38075293.83 15184729.32 31466428.67 53197212.26 46343368.51 22235749.9 9507738.352 13816477.7 13560120.65 45367945.14 46994912.34 22285430.3 20045972.59 78814872.23 59001783.01 56337321.85 44125352.24 36723536.3 76303449.1 22984103.85 7783383.882 23930872 78479819.59 18535925.13 20892495.13 14567841.08 26170366.34 36039224.83 21671446.99 117423543.7 18806237.38 13324245.5 5749916.127 3086969.466 6182558.661
N1-bicyclo[2.2.1]hept-2-yl-2-{4-[(dipropylamino)sulfonyl]benzoyl}hydrazine-1-carbothioamide 93650952.49 24342824.63 46822413.84 38350092.22 34855615.86 11736511.63 52429534.97 57704088.76 36948902.99 13114057.6 6476670.474 24438808.07 38386624.56 39758341.01 20228161.74 280600013.6 144124943.3 224926607.9 8631289.134 28292961.13 6923383.929 267469269.3 234817709.8 147369766 68791816.91 46664820.35 17038547.17 20840096.92 57458821.71 33954106.73 19343009.18 19371618.77 6164988.447 137481734 27457442.99 6495545.387 40895984.51 42929822.8 9513022.539 21390768.5 1853787.253 16759528.52 5624633.279 4451165.727 3403802.987 1291256.259
N2-tetrahydrofuran-2-ylmethyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine 57291980.73 78391338.61 176278137.6 126781724.7 164992901.1 50369873.56 293634943.1 143556647.1 101688313.4 191390933.8 101531627.2 90808934.65 179124576.3 228517850.7 256154691.9 35010579.49 94394156.36 47895938.07 45539170.23 150490766.4 111745357.7 68415109.08 117039132.8 166255003.1 216202770.2 302466774.4 289477759.8 193739784.3 195225307.3 139207939.2 135143450.9 138175930 70164297.4 303489968.2 366796632.8 912384561.9 87104887.08 353592048 50782682.83 40742117.57 449281507.8 58921423.4 249703889.2 33992060.14 30542246.65 13839789.55
N5-Ethyl-L-glutamine 7685967.27 3647698.106 8879722.666 13430624.63 6714038.409 8145626.588 445839.0569 3001215.711 4362028.797 18316809.55 19380556.38 19345135.95 10296659.71 9274543.315 10475000.83 8146776.08 9439705.344 8089673.862 7796535.448 7726649.761 13919443.81 65080.63093 608186.5187 496357.1136 1440512.284 445779.2697 9531485.607 228152.3078 458508.2007 1822289.103 12249270.96 13772519.3 4555550.167 1293172.237 8420680.645 6273378.758 7631302.825 1015811.415 8847032.873 9204754.196 4280717.861 5288818.907 4468307.221 365169.3881 506814.5901 518382.0558
N-Acetyl-D-quinovosamine 10952092.55 13848956.04 9694707.685 19258699.25 10580582.19 11255506.31 659956.6847 732536.9806 1206133.882 11362103.51 10666558.84 12811040.21 17210025.16 18162031.73 6342374.522 8860429.6 13029014.32 14586432.42 11008729.7 6242570.013 9727849.287 165124.4185 486617.38 319019.3597 874068.2651 507223.7672 11517656.83 195598.1642 344504.7004 529663.5009 10979077.7 18562594.31 17683752.96 1101669.846 9060033.501 9026455.798 9651877.085 674519.8351 8925333.234 9722324.678 10295346.16 5489593.714 10342370.57 1182716.935 571363.5497 139729.4078
N-Acetyl-L-histidine 2406060.476 3157529.653 226345.7757 274284.1174 163096.2431 162222.6357 72839.25926 74497.73612 51071.94648 66695.73176 324470.3458 36894.31865 1385625.128 127235.6788 6321.355545 779070.4966 1122831.708 2157952.892 441293.4356 86303.67764 454072.1066 21482257.16 857465.1184 1348015.227 281850.8137 596211.9701 1181337.269 12354027.16 1573641.674 443854.0738 104870.6417 2039649.772 1661973.605 1034653.339 4522854.479 2086172.987 1541931.292 2521675.242 263496.8265 1435308.822 5338778.585 1360678.723 21752160.44 2886.326894 2522.664425 2920.828621
N-Acetyl-O-demethylpuromycin 1294425.214 487703.0127 508578.4154 1127718.824 725557.8717 563335.0921 2255651.321 3376470.844 2890388.7 2130376.49 534953.4987 4014354.984 1749007.917 1327893.317 2579375.99 1793166.53 1035719.353 1166091.482 1038633.513 743358.6042 768466.8223 767430.3255 3644691.99 6401546.35 2728159.675 2212509.096 1234586.242 1236519.354 1331493.552 2070918.103 823900.6682 1063864.715 473244.5566 1999296.397 1364045.823 268910.0744 1863309.665 3574721.957 1370632.777 795882.2582 256562.3867 959748.9655 353148.8081 208142.5716 145304.6546 197562.0209
Naphthalen-2-amine 219761.4402 69676.11153 48122.02346 113058.7022 145239.2132 65193.95475 88514.95556 1796083.09 406998.4397 450819.5154 2666645.197 59743.94125 126008.4216 97483.12669 74833.68983 205058.867 32973.39182 193612.0009 139179.9387 204207.9801 504996.7785 2216591.002 172878.5887 663182.9945 250086.5636 135797.1154 498340.788 903228.7818 260022.6919 183476.8886 625167.5305 171639.1088 264760.4963 2847869.637 479632.9651 1017583.936 129554.8022 204615.4698 499169.7695 333496.1857 110047.3999 124226.6307 45231.05806 24584.49325 66204.54925 214010.0382
N-benzyl-N-isopropyl-N'-[4-(trifluoromethoxy)phenyl]urea 5000594.688 1351496.452 3776532.416 12751324.26 4588593.497 4056090.868 11764509.26 10427212.32 10281013.57 9837688.844 8591510.71 12336467.79 5478995.312 5277844.604 7554054.443 14228094.84 3585371.389 62479148.61 7738129.909 9348796.469 5505331.802 7274756.875 22823497.11 7984944.632 20801507.54 9631033.511 5946598.105 23854726.52 4008321.066 7764944.316 3464890.786 12275700.13 3129351.932 12613054.18 5406189.939 6943290.777 6032683.254 13243226.19 13519532.07 6696795.231 1670539.647 5786746.644 3811195.237 2004411.723 2768397.6 1956757.326
N-cyclohexyl-1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide 44592199.91 54514197.01 60461209.28 54115205.27 68089250.5 33170997.82 95287429.8 81880350.23 143220444.3 96352563.77 80245022.56 76719216.23 46144889.69 73592850.15 124162332.6 49572515.43 43398250.48 44482534.34 52657242.41 49052169.31 96241488.88 111539639.6 112539964.2 131353152.6 78044863.01 128598170.8 98895171.93 126560080.1 110863104.2 113232405.1 73599503.46 51947191.52 75797889.63 71175635.07 29019720 84790484.48 31879970.25 99591113.08 26265619.61 69309302.3 54762953.85 47192849.28 34773099.84 11557102.97 11065028.18 12261540.53
N-Desmethyltramadol 221455.2469 726312.9477 325487.3827 379662.2713 57847.0334 322650.2742 22829.57647 46754.93757 87612.53483 981370.473 125536.1876 198656.8106 674600.3347 617777.9061 2296297.024 407413.1838 269913.4551 631230.4157 203912.7569 179232.317 51707.82953 46782.00161 41488.94034 30400.68691 132024.8076 83955.93029 289049.4981 35390.08018 20834.31763 72817.0392 433378.5488 501822.7263 585922.0825 87910.27029 218419.4844 897203.3442 154193.7942 43378.91886 129835.2142 217289.2023 1015644.557 469712.4395 604271.8481 8889.405511 100705.6653 23102.11277
Netilmicin 3418985.442 1111927.215 1084636.586 1159982.522 1392409.202 1037931.301 1101602.493 7769833.143 1181035.258 2948947.798 7307426.362 2496783.789 1648484.368 1952396.608 4238315.266 1689097.471 516238.4254 2193930.418 2282856.388 1381401.475 9912764.482 544631.5498 7652943.382 6415884.807 1673120.105 4836916.026 1152712.553 1045500.194 4713564.143 2350512.003 5377130.642 5463081.535 4192475.255 3828856.484 2597186.518 2094248.806 3351580.988 3290913.695 2723047.019 2985067.602 1046314.109 1627944.976 1442872.504 390702.1035 489646.6809 240389.0356
NFP 89173203.56 12853410.38 40403867.26 69308242.51 48761829.11 29482634.31 109094284 97951153.55 124941919.4 67193057.13 41194072.52 26226484.83 21503907.42 81433767.37 65930124.7 64734780.83 45586165.77 45058255.83 33328717.19 40768003.89 50218022.56 116003384.5 104398242.7 124160831.2 33573459.19 172525297.7 63938846.96 58977585.41 96456520.84 200739600.8 25134216.58 27969356.99 20793501.3 32012698.32 15892018.21 31881120.97 36873482.3 79707069.63 26873667.28 13847541.77 6983843.454 12834345.85 15255270.86 8836745.995 8201691.678 7694874.266
N-Heptadecanoylglycine 206889.1628 277393.1699 330462.5716 731624.1387 491695.0504 312619.5229 3050099.359 3290375.024 2190681.56 3483135.44 1836546.538 1410414.925 1617538.842 1000884.427 1308611.411 422926.956 495613.1068 615544.6625 313209.6187 871056.431 1436744.568 561313.8317 2894893.907 1493939.219 2617027.136 964608.403 1865480.893 1900983.449 2525986.663 5243345.002 657400.0823 347726.2124 510168.8111 1077229.124 403149.1005 340516.0948 884171.1266 3005160.133 936990.115 648053.7405 102574.8352 549607.9561 414282.4145 96537.32721 154610.2428 115226.3454
n-Hexanamide 273642898.7 332484861.2 240403018.5 268017542.6 172545836.1 172868231.4 60534909.48 94053448.69 85530872.73 87499417.85 100510927.8 100856702.6 255696589.7 293183993.1 72085195.36 239814615.9 297104822.9 302172672.4 182443722.5 150432001.1 141626148.7 60918165.62 59028217.42 61511332.96 87966657.01 70845212.85 175824423.8 103261611 49778209.44 97465775.41 146280069.6 158619327.7 204046891 51763984.09 201719006.8 145895169.5 186298019.5 67506568.68 174161534.4 271081442.5 152706962.6 158926892.3 222712442.7 18652491.58 7830673.829 6212957.912
N-Hydroxydecanamide 16684358.06 5314924.529 9058000.813 12450463.44 7950060.189 9886348.402 6009662.848 5567670.665 6361748.035 3312267.274 2779702.714 3934554.898 4344861.905 8306084.481 3625832.499 9478322.99 8984345.474 9762547.298 8770510.178 6514524.753 5771677.494 10709812.93 8679333.595 12105155.37 7740185.722 5348962.963 4772985.869 15645569.1 18024365.18 19196892.36 5776799.498 8816797.178 5285337.567 6726568.104 2953514.988 2051699.859 3876640.53 9678708.445 8344545.447 7796014.012 1698483.222 3762919.584 2061456.619 1302629.069 831454.2868 483926.0372
Nicotinamide 21874938.64 10713148.13 13786698.27 81214058.39 33695875.85 31485097.03 7451612.041 8148520.726 5645821.095 1308568 1151933.463 3305937.861 34296294.74 36803372.06 1668991.937 58185025.19 38583982.69 59718757.08 11891291.62 50773425.22 20871765 15086720.05 23315659.68 15551584.27 24824733.93 16639519.34 6717138.988 31414693.1 35598665.33 33347564.55 14884512.02 26977343.69 22887744.01 66008786.57 14615390.19 108279369 48560504.07 55923586.02 46759240.64 38728852.63 180917363.4 44788927.38 26819843.66 50376.13629 116845.5299 47226.08641
Nigrifactin 812703.4899 291275.3828 718093.278 645284.476 483778.1625 517803.1144 1248054.579 1649864.171 994052.1115 1767257.029 456364.297 751854.4607 406593.1971 1045956.26 1154320.535 1452286.952 684876.4423 870597.1961 663536.5493 572644.8983 350702.2034 1901621.722 1007066.587 808966.1224 939706.4843 2189920.726 1270456.05 1458034.102 4839930.858 2063322.065 493882.3359 214237.2112 1094961.923 3412404.899 331623.767 150523.0209 220731.4082 2074587.523 1035835.632 788691.4555 120877.7805 221141.4422 146736.9309 261787.9054 153298.5297 150332.3406
N-Methyldioctylamine 300275434.3 160636342.9 314010277.3 377977881.1 161499396.1 374110353.4 567233116.6 440950053.5 638460754.4 283179082 324475883.5 187299746.8 228377315.6 161940227.3 416412909.9 299313255.2 160730077.5 142462089.1 344071791.7 304175510.6 160949134.3 93692211.98 589914728.1 504889261.5 812405934.1 766868988.2 366567107.5 80935383.35 1306725504 351725552.1 173480980 378791420.2 810140153.5 391564694.1 186981569.5 308168894.1 1114088994 945326719 184779921.7 230237679.9 233518979 2054881303 224828711.8 75256840.24 81289222.66 62293832.34
N-methylmorphinan 721160.1848 225195.0183 177803.7926 768980.2433 165830.5503 919621.157 3725789.705 8978095.677 1746467.14 318284.286 185891.0144 390481.9376 104294.9359 245606.8097 795805.5139 880170.3512 442254.6916 366564.5322 963251.7715 488570.3869 243717.9644 151829.1678 662136.837 530698.1236 1159592.356 3403176.31 272566.9323 218159.2644 1038034.923 199363.0173 346505.7877 708984.3777 477156.4603 366696.6823 138759.0511 108618.7674 211051.9062 1444789.429 1532729.803 515648.9188 111481.5857 173450.6591 145257.2953 31418.13659 112840.8503 22435.76273
N-Methylphenylethanolamine 656669.1449 536392.4282 1235631.082 2251730.074 1015825.471 458380.6155 2747290.534 1039604.123 8687763.72 5969121.219 1780445.63 1807700.481 1964987.984 1428587.409 1914788.762 2453786.805 2389006.319 2624292.357 655531.3962 662937.0527 849909.3735 1846755.129 929948.2994 3283906.801 3524981.83 7054357.713 1188868.415 6581065.749 4320357.641 7000066.582 1016173.799 561697.5289 791754.8481 3247464.137 861408.778 889559.9199 721327.293 2010185.201 965360.2027 754145.2922 520377.1341 981294.4552 2143058.924 369107.0379 399792.2589 303051.5673
N-Methylpyridinium 53919562.52 83393765.59 25585491.25 50955020.04 47477600.02 25685744.09 76650558.25 78608449.31 126293141.9 79455941.32 86370630.52 67437287.64 75425739.64 71513158.69 122859599.8 54993084.71 39929881.74 44288587.94 40873257.53 42058108.57 71788380.38 312915089.2 50947462.03 58866264.14 88078394.77 74704735.94 102116390.5 559490312.7 115289954.1 168204929.4 104876212.7 92030183.64 104239629.2 67300307.92 47281340.56 41896198.92 109497687.1 143388731.1 122167993.1 47134992.86 48728855.73 127084765 50174840.7 11070938.82 16157680.04 9114475.66
N-Nitrosodiethylamine 459083.7474 3862433.137 1217375.824 1274730.322 490021.2048 1780165.179 126535.2622 130348.1786 43441.41916 1196092.799 2430120.355 1981106.344 635054.1251 1270672.065 767176.2506 1107756.405 801391.7528 1008495.616 1963792.547 1129629.425 2014401.067 87126.05306 59078.34635 54851.82479 174973.4593 61425.93571 825002.7278 42237.19157 30879.58825 106286.0957 1131064.051 622016.277 1060007.716 71965.6244 3982063.801 1554635.168 596555.3778 87181.7948 1672189.738 1129373.072 3942949.336 1071987.62 9009745.06 53124.26767 204093.9587 24158.89478
Nonane-4_6-dione 131488.4942 116040.8696 666722.0247 343098.5998 141938.1917 141778.3977 27241.05622 34934.65753 27719.18463 2563094.926 296268.7841 2261414.958 316992.1104 1726020.56 76397.07477 155741.1623 140068.0829 213752.6341 985373.4539 290755.0734 156995.2018 55275.51166 32551.5354 13040.2975 70279.34824 60025.55206 195053.2366 120235.6122 72451.93969 54905.53407 208824.3716 132392.0617 163915.373 35494.71324 332333.465 135050.8258 193409.7728 93235.87882 164794.8804 283735.7948 338940.6993 316650.4857 145864.5653 32080.37131 5925.544661 3156.287747
Nornicotine;L-Nor-nicotine 993026.9465 506704.9369 253029.2756 1584940.716 390663.2155 1621771.76 129886.5946 4125093.084 277755.1725 3842476.642 849083.9753 1685856.39 479682.3904 379861.0599 408962.0935 1663685.028 2613092.141 2609705.245 281204.0103 346270.6196 152528.7784 75321.82564 503750.4776 91675.33046 1430430.29 471954.0427 634656.0433 233550.4651 174909.6354 1895327.263 278773.3719 292154.3428 534137.7396 353526.3647 326900.1804 521126.0755 181713.2789 489928.9409 1098862.526 1048901.277 2106805.225 412657.0652 356756.2601 27369.95266 78340.43028 61676.36733
NP-008993 150640501.7 140925656.5 221318545.7 161678221.8 192855100.4 507088899.7 32187235.04 38211690.79 23578397.77 167052388.8 336536524.9 119781913.9 203127402.8 135843401.9 2664487.54 103677145.3 80780217.41 46035234.04 154481271.4 265258312.2 90839984.93 429089995.9 100352186.5 139650558.3 229604585.7 238432082.1 146992975.5 537402844.5 497031094.6 21991295.97 148649682.2 188863488.9 184488884.2 424956208.2 448426654.5 321348090.4 348171349 256466047.6 257981257.8 221585185.3 382932196.8 215638791.6 169050419.3 68085.99093 54956.30389 43789.46952
NP-009373 88282332.32 40872556.69 43119381.52 40524873.46 42434809.72 22139164.38 81797665.54 103638912.6 90393000.77 108114319 33136183.94 58272656.01 43668816 58739222.22 85564834.51 195573335.2 163592660.6 202027804.8 31838601.95 49622565.84 46450972.84 65435445.95 197601012.1 109703930.5 121151539.1 117430671.6 49064017.45 49012498.94 93625051.01 80360466.89 34731935.49 34940250.23 33711912.87 157171568.6 32237472.12 9417874.591 41983681.09 82543677.54 67738548.89 43697389.38 10082617.82 28523831.2 18943879.3 14628850.62 10956410.8 10346357.76
NP-016596 140053227.5 36744321.59 64286499.65 36377187.45 34087903.66 38757695.62 75335064.69 118557214.7 61918669.51 36276429.13 11241343.39 55857617.23 38418706.38 107913062.2 60504223.7 379361562.7 256634057.9 677171825.1 19622208.03 59959416.66 17462903 191005026.7 396684762.7 119027870.7 90181858.5 98209394.97 26930916.4 37808011.48 84435493.21 42235270.19 34887108.33 32940560.69 18417144.86 129562977.5 42513543.88 5681809.937 43340358.06 131973074.2 34332547.24 28853253.32 3430722.607 31378627.86 8550235.65 5357770.284 11317153.73 7990902.982
N-Palmitoyl-D-erythro-sphingosine 88659.79067 26916.34448 22803.68447 59076.04696 48716.81331 33352.5069 69784.95935 70219.61301 106174.1409 274399.2073 27100.6136 410560.4078 55629.74339 37191.18605 257154.4786 308563.2127 29615.54757 89174.59264 84231.9927 20134.99716 142357.6651 223536.545 41441.08924 432740.8102 163136.5096 57574.28379 50933.48479 54859.92162 137238.4427 415534.0174 368866.3033 449727.8087 1027972.653 140612.9692 92389.08426 302397.7224 107739.3357 254540.0131 241787.465 437592.2065 5731004.55 173956.404 222590.6064 6405.020339 9001.229906 6214.094527
N-Pentacosanoylglycine 17762611.92 5659514.565 10925878.86 20923806.68 9902311.128 6405486.279 970260.0249 1717919.245 1141951.032 48073041.56 5426233.689 66614312.78 22787064.46 12002810.8 658828.6613 3578219.295 5055435.642 7350381.492 11602602.01 24202028.56 3595775.729 6835198.305 30438752.99 10869816.62 25155996.41 27340500.39 22276617.98 13432773.58 7171669.214 2077749.298 13981881.64 19200421.17 5293478.239 19159861.62 18939101.69 31053246.93 22163930.16 37203444.01 43593060.16 48342445.96 51537520.21 35291307.39 55032967.96 21263.72383 38457.19504 17493.53634
O-{Hydroxy[(2R)-2-(icosanoyloxy)-3-(stearoyloxy)propoxy]phosphoryl}-L-serine 571057.7615 626239.5165 620570.8894 59747.4486 219396.5053 521534.9256 33791.22061 46589.20994 56636.61625 116103.2364 73947.69506 99086.77029 263075.4748 69636.4537 88646.94393 117887.9677 84163.82383 33604.41147 443442.4986 259487.8489 95696.36414 25716.44133 22436.04789 152508.97 17356.72842 52508.95254 87322.06925 68625.59004 36283.47302 122918.986 354055.5069 577230.9668 569725.8339 77574.42286 536073.9884 336698.253 352376.4699 64908.79189 459416.8826 460425.2001 300308.3678 385305.6573 423962.9808 22070.10926 4025.148251 13036.32298
Octylamine 22874593.35 38552477.75 47045982.53 27913282.3 42194135.59 40208133.06 97770490.37 102086752.3 83641078.31 58366926.74 43815654.9 53866423.35 74773685.05 39435752.9 39825403 36826278.91 45062731.17 37716651.8 43955540.23 38548001.35 234532679.2 55551698.53 77240668.4 62534703.95 47351004.65 103695851 34194169.46 143072017.2 45745789.94 47795667.47 45011401.71 35687536.01 38061537.54 59215042.08 100833411.4 100489138.2 61550326.33 71295355.9 24304650.28 78033273.11 52407836.75 30367527.81 12743736.14 8138594.985 6916552.616 7142494.276
ODA 17089893.27 10281996.09 19992786.76 24930076.17 39585947.01 31139544.96 8650782.701 30566239.5 26366859.65 44366173.8 26835329.96 46704967.91 10775964.19 21140823.13 28879882.94 17094181.93 22493789.12 13053280.69 25677719.95 16128146.21 21492885.15 7143927.149 31149522.71 30461338.8 16610787.1 21611918.91 54426545.84 18515688.43 8219540.218 31755415.23 28404076.77 34089936.44 28612374.42 16807069.25 20183054.33 31188198.78 20001971.67 42517773.01 63503712.93 36634716.41 19609381.68 16582583.4 11616069.72 3367127.743 5656985.32 3815034.959
Oleamide 17736.39538 10949.56568 10825.75471 61776.86095 12965.58449 3228.177879 137826.8803 95141.21753 181998.0473 20332.01881 79916.02554 286641.2933 54264.85501 24888.05688 143289.9805 8322.492758 11012.3497 4843.254461 483594.251 5563.702333 8387.082711 17778.8334 23134.3939 272472.3659 129766.0239 26811.00519 95097.51635 98326.37446 67074.89797 43219.21373 20190.07017 28478.72728 23096.2143 420533.3751 4239.689664 20924.81753 4605.154437 9501.764151 48290.73163 60595.57235 4712.348909 5663.292294 16108.48443 5862.192371 2980.085298 1120.33249
Oleoylethanolamide 10202.7553 35774.0173 61871.94449 237413.4604 10566.20544 8771.177624 251043.5985 141654.7495 469268.0875 614838.3507 89898.07251 320310.9276 72163.77046 127241.0139 737475.2424 188540.603 38579.95072 22505.12647 6944.681204 68244.56798 86702.54518 55319.47345 71420.71521 220806.7292 279116.9925 99624.15738 63063.98747 292030.5837 66048.59137 225384.397 61007.70623 56587.33544 46403.45897 60235.37459 31064.96326 15175.29752 26782.9663 177234.1097 14805.61755 79075.46246 16241.54105 54780.61642 33573.52234 8371.850737 10305.15656 12217.6934
O-Propanoylcarnitine 68779.69294 69316.09832 60195.08678 101624.6287 78507.49031 69666.72793 7047.943735 9415.596505 13783.21418 70058.02523 69267.71017 66461.59846 82625.27171 67464.05749 17273.20576 85255.86864 100632.9505 121539.845 60787.26796 59963.04002 56014.93296 15651.14529 10363.38992 9121.349192 43403.39604 19559.27989 51659.72773 10045.63626 6760.676445 19798.28745 59034.58113 68271.80339 57145.79315 29410.80684 58587.46041 31081.85864 48865.44912 12140.823 316831.5299 72872.99056 34369.86379 93818.82941 106420.5624 2176.738795 3704.035703 2986.653808
Oxibendazole 81664.8861 52393.06146 387294.3819 187103.1923 59839.1558 20786.01894 265023.0935 70127.16676 193998.3557 191578.5059 100978.7695 536899.9384 702356.1902 313110.9088 28440.52308 362733.7348 77801.99428 511202.0086 288393.5392 125478.1138 371486.3848 510702.9135 178869.4439 379815.9247 1188735.428 152691.1768 318555.1798 187708.178 163275.5201 463536.7241 285817.8068 57907.63873 210070.5586 71269.57683 34208.81562 289699.7239 340049.2098 343562.0341 414256.2566 41221.5231 350446.8662 136754.2786 32281.34512 9744.620686 18410.31676 6258.551823
Pantetheine 542825.0841 49778.41036 125921.558 399601.9612 278949.9085 68015.77133 817518.1167 909794.6664 892775.146 140090.9212 199406.6783 470921.0761 221780.2121 188568.9773 367721.9021 625362.9549 387824.8774 364596.8691 102698.9917 414162.7551 130478.2169 175112.0371 511008.0795 51679.68795 1002750.984 243368.8131 142984.4076 225496.0789 84632.49174 818249.0437 354848.9122 101099.3873 141262.8651 1326393.53 287686.0465 285149.8422 814911.7807 464184.3818 419446.8586 1190869.752 12558827.51 737102.6441 346504.3987 19441.59447 29294.74662 26225.21947
Pantothenicacid(VitaminB5) 581691.2648 519573.4589 1605156.796 784634.5864 1419454.914 923151.6031 548246.6063 298185.0638 500155.0007 1371821.598 1382905.542 430397.3614 567409.3483 345464.9238 866101.2615 1292593.052 307770.3782 2618847.339 665956.9324 660864.9963 526613.3364 779966.3228 1832319.94 638559.2097 1172238.846 649138.0883 846244.1266 689013.1642 514417.9111 2237273.481 245890.7779 350873.3424 459427.109 1113561.339 437237.4771 858731.9388 941230.1856 618265.9616 1447740.579 908653.1005 2976252.884 827660.5312 979019.412 50986.35492 45195.2871 44249.45801
PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)) 216921204.1 181241440.3 130541532 67457562.21 18975924.35 193427940.3 838026.9577 1454303.87 311300.714 549187.2304 898349.1951 521964.5149 171062223.7 59174034.31 276489.7958 11218148.7 28655815.53 14140969.42 135044525.6 124879241.5 57492503.18 595125.5789 5058604.305 10979972.39 7680465.408 8612492.451 35541971.71 14493902.33 7511046.124 1756278.981 58547839.74 278336189.5 274176282.7 20721193.75 31706249.42 65497922.93 42264164.73 19045564.73 22067699.32 281217039.5 134812844.5 155417614.4 205727448.7 41290.12539 32591.50886 23923.95799
PEG-4 122783899.9 105553432.4 109577732.7 95485158.51 66088514.91 61826606.4 133416762 77065910.81 111501079.4 151739972.4 114447749.1 143012748.4 98004815.36 106949090.3 80040636.3 128549597.9 153881626.5 174416942.7 82820780.51 92610846.72 202692596.3 96615959.07 104504744.7 82383662.14 197668333.6 172134822 120029450.8 92954023.23 77985486.3 122564761.9 57962662.18 100280502.8 93293924.73 97569365.49 84246450.71 329100518.3 88224900.23 64447873.43 70595135.78 118508877.2 502636047.5 67981846.68 140979271.6 16545053.61 29434350.05 21550971.83
Pent-1-ene 84976850.3 38960135.76 46841676.16 65347372.11 88068726.85 96400969.89 302239915.1 214963412.6 630150974 143616376.2 38948678.25 75158743.99 28425401.23 45247443.88 185129169.1 125065162.6 72778889.22 47584811.91 85029500.15 130217933.4 119370419 275863142.1 281339236.4 182977139.4 129488288 217843820.3 50178918.11 234499410.7 267021370.7 192558472.2 115836023.9 112583693.3 242703769.6 218839486.5 56952832.81 223010426 81597722.17 225809125.1 87179380.92 104130757.1 44237649.94 70572689.17 46531621.16 21209298.37 24592786.08 19399349.53
Pentahomoserine 21906877.1 31714745.36 24343683.27 36839270.02 29303275.95 36267903.2 48638.81887 99612.2264 186660.0643 16590660.19 8741678.702 33947260.97 42368017.67 35811056.54 15719520 10455641.47 15140836.2 17093569.51 21633192.78 23784963.18 19645203.59 109570.1731 88392.92559 64769.20436 281281.2017 178869.6033 18145431.84 159458.2561 161204.0456 257319.2583 31645811.91 34306486.42 33955585.2 243265.3502 10325903.79 17474140.49 15292821.09 130325.4595 18495477.93 7377442.312 27366772.34 20170931.22 17015724.43 2879244.783 513152.8962 22047.60887
Phenelzine 447615.6637 1136982.311 295581.8714 1668004.784 1111237.291 1161544.054 339128.4691 269754.2091 172588.2089 397183.0203 356999.6532 398998.5021 1924035.204 318056.1474 576219.9056 915892.7228 511134.2992 1706425.288 669979.0098 343865.3468 419394.0176 88391.49472 79290.68231 82662.44846 392175.8401 106033.7035 568678.7126 299261.4611 96318.59244 200091.6036 595394.8537 369763.3555 492838.0749 262476.9675 401645.8907 165337.271 286550.3059 195259.3396 575648.6743 1808279.959 607999.9853 300925.4707 245669.3631 15369.09284 31386.79727 43521.18893
Phenethylamineglucuronide 736496.0517 124770.1388 123764.9068 579317.17 493428.2448 136280.869 471350.7965 524554.052 46846.36131 54837.91564 61573.84003 120693.2608 261150.3395 96865.73596 212014.8874 275250.7486 198457.251 767351.0985 804585.4723 202183.245 121357.538 164983.8317 166984.1743 33069.03876 162022.4754 72299.26328 76027.63586 696164.8227 179182.1427 147448.0418 141673.4393 467460.8872 563412.691 497814.3145 138564.5494 1594751.807 580692.1698 777792.9268 111256.9048 245998.956 5168737.587 288642.9594 109308.4526 4366.908901 16890.27053 5004.886776
Phenmetrazine 550987.3192 433451.1975 726966.8463 602624.4449 1590554.133 501746.9228 3907049.614 2292180.347 3015441.308 2269814.673 856970.5018 1211944.751 3153376.314 4230957.921 589105.1306 1597227.22 1137336.074 2058621.915 1216682.762 2919611.695 1173084.008 537828.864 3635851.437 6848132.921 3848087.685 998315.3556 1485418.645 50803908.27 4120667.39 1175999.593 1389083.385 1861078.761 648663.5288 1519329.534 1817364.701 1892615.214 2027352.538 4808396.966 3256592.696 1021991.836 951155.4376 2007524.863 766976.0762 406053.8976 454434.4414 624552.3746
Phentermine 5608413.523 476025.7547 515635.0213 6113557.734 653339.7705 1067528.574 3591529.182 5392557.231 7399090.869 706885.585 848226.3404 1200711.085 1981160.435 700575.9391 663433.2185 2015068.22 4178056.795 2567987.091 2235675.106 1116406.169 4758547.902 3702079.972 1761066.842 1728693.826 5777436.073 4619014.867 987975.4163 4300563.601 2920338.217 4237611.155 1254031.049 2786547.35 2451010.593 2486970.367 4221943.637 1755277.843 783064.1067 2860444.548 2741450.498 2932626.049 1183965.423 933355.2628 605406.5119 600938.0568 588437.9641 389817.8777
Pinidine 3008125.959 4590698.589 3656326.005 807393.4223 791488.8114 361747.4758 8946528.08 22761307.19 31115349.85 2212926.324 2128284.634 1685584.323 1099045.191 1117361.305 1764466.617 862483.7947 1508156.161 373125.6712 813232.9004 588195.2985 627384.9568 1182107.378 514302.093 1036678.501 1720835.66 2471817.945 879327.3001 2395019.684 523459.6521 2825354.581 820532.1159 551865.3286 605720.424 764942.4244 2104287.387 2977692.531 2302027.626 724245.7145 926067.6435 641890.489 344370.7551 780692.0069 633881.6734 182195.7074 119972.4892 119087.717
Piperazine 325514991.5 936952054.2 536104634 352306826.5 258494143.9 904856507.6 97616920.85 76066547.28 119439984.5 966369130.9 339755182.8 906963589.1 516602997.4 219505104.1 421258575.3 256385053.7 261221863.4 374091714 693701212.9 1279589303 402931668.9 42146477.72 55927326.28 67710197.49 47913367.36 110206075.6 448532227 56224715.35 58164755.25 42521280.83 771927877.5 418832519.2 681687880.9 48191023.69 701663609.8 415892010.6 476513946.3 56468884.65 307440236 993948901.1 376053360.7 618136072.1 433600224 22108851.08 15897954.84 12536268.67
Piperidine 1654649157 941712739.2 1935459800 2004278882 1568236990 1501912607 2500793425 2668012197 3017940481 2959508935 902236779.1 1725575301 1437176626 2232444104 3230751998 2130797235 2135998841 1371653153 1647685691 1972637045 2993804877 2598039882 3567841591 3221989293 2147149587 3645885925 1986084480 2904016320 3340016507 4391717280 2662163056 1631225967 2623585628 2395490611 1631380594 1438840801 1862984538 1449590180 2923834446 1614713783 880221510.7 1811891455 1019352409 349744050.2 300625476.9 254973051.1
Platelet-activating factor 31064281.17 26994419.25 22233517.7 44530638.96 35204730.78 34848232.52 84702.71534 236731.1487 800402.2621 743331.657 281836.6277 817160.5629 38724397.57 34538463.76 265503.3158 11038818.73 15887558.82 9708230.337 26251266.54 22402065.7 3955203.751 191008.5348 617967.4267 279606.1799 783779.6004 1013599.514 7981684.575 217035.432 253622.2022 1303826.275 18882313.57 23079607.23 20250886.36 1696146.142 13753762.19 8260345.358 11931404.87 1678405.218 12450864.29 16124020.42 9284804.658 13898106.98 14651696.28 112112.7258 29448.31874 25440.24629
Pregabalin 238335.6848 417699.9791 637757.3565 2218659.61 449267.1727 2404001.675 4055194.696 1092337.41 983636.0459 805597.3531 986539.4465 1658254.43 1112542.364 933643.0786 1409463.789 802095.327 1677791.34 447494.3698 1709060.061 720236.459 1660630.558 2141346.486 1273813.075 2698240.03 3081457.88 474702.8328 1280144.288 9953392.218 1234380.504 1493701.089 770367.3943 398382.2959 2846144.261 1727242.206 1012032.899 409115.7715 311305.5997 416785.8681 2158612.547 2990972.819 316352.258 648895.068 1345817.786 469831.1758 479017.0162 167809.1885
prolintane 284857.6083 149462.9832 30889.77872 237338.0133 63355.7141 110384.5973 1965878.908 2384888.564 866426.5707 50036.48207 176303.2076 76672.50556 518147.7333 216864.2598 70738.28803 39127.93802 214439.3844 259649.5769 102664.8129 53716.28441 29698.74585 517362.1205 314887.7429 363729.3319 775005.8836 626511.7815 75077.72416 396164.0802 248102.7305 475244.9287 39631.20683 64052.93261 35272.59152 325895.4504 242722.6751 87085.04881 110531.1854 865110.8229 61890.46213 54127.46521 31929.88052 56180.59573 83691.64349 61468.01854 45808.56913 13704.52011
Prometon 73116.02906 12393.14997 27556.97655 39821.30733 27223.87255 60116.46092 16869.95422 409561.5131 37165.99996 125235.7573 75981.68337 27124.45048 38671.44541 25842.16682 76872.70835 58916.91664 22382.9514 135105.6481 277096.9879 34996.55932 92173.16596 18241.89359 24073.4911 65087.43233 17130.16863 193534.988 96259.10541 10518.27111 125920.5257 15221.8268 55794.38253 97090.17803 36435.74732 35913.45525 87169.46609 24399.61658 23379.15917 48813.62999 14540.56053 24305.90472 14519.90674 21929.04127 45721.0477 5505.80683 19772.31127 27312.95962
Propylhexedrine 212735.6176 200989.2843 304034.4475 498307.0384 270553.91 249361.2415 1455913.098 1790177.465 1214961.516 1140082.729 793971.5518 1491619.752 917010.7548 1007115.672 2380830.555 1037146.036 375842.4727 294205.3012 322146.1626 230999.6359 349512.9112 975631.6309 1835824.991 1934473.375 3132080.025 2178808.403 1029662.276 1672424.83 1263630.696 4345211.139 645599.7942 570591.9022 312496.4744 908924.6637 336772.0103 122625.5173 710442.2019 1510408.742 658037.8703 821923.8558 106278.1746 424756.0513 333973.3949 139433.6825 113221.475 163487.996
Pyrazolidine 565170.1569 682921.4137 506598.1006 3789181.045 454210.8936 635855.1353 141174.7525 183449.3997 88362.09565 5357859.57 903357.3758 1560365.82 988815.0718 619197.18 186034.5932 400502.9405 621651.0394 1112202.259 771172.566 995032.2727 3552449.455 76404.43038 62590.29701 185370.6284 146068.1899 116659.3047 3193318.682 80677.07746 68840.66184 372422.1415 763620.9169 4202422.448 763621.0778 112561.1959 659365.9736 1859990.193 2128891.933 398027.7038 1957087.606 753915.0178 2214200.307 770618.1292 1907498.053 24523.27018 101327.62 73636.11192
Pyridine 91268013.35 61441945.51 55294342.17 85937289.68 127228407 145402441.2 426667.609 851390.7758 1530141.062 67393125.92 36449904.37 53058824.4 101006177 94627532.24 49203758.88 21317787.17 44466700.34 22512122.02 63011999.42 65412283.14 54384683.59 494157.7245 271993.3123 326425.2802 714512.3902 570333.545 38535388.29 761861.5626 219044.4092 670681.0591 79815502.53 112931211.7 83021519.31 460259.0207 33893370.33 30962701.2 28540597.47 372075.3356 111022570 112588722.4 42793279.27 75171348.93 69357600.19 12080595.78 788662.276 96219.73162
Pyridoxamine;2-Methyl-4-aminomethyl-5-hydroxymethyl-3-Pyridinol 7544940.975 8376294.49 4875528.165 15663517.21 9430182.758 13750446.44 88123.291 45717.5477 142892.2067 308955.3535 186245.7279 196431.7027 5574566.831 5692423.459 74585.99848 1132215.916 573493.1834 2213438.452 7787756.508 6454020.673 3339080.727 45744.01125 65461.60461 26659.20559 129095.4657 148492.9216 290128.6432 325079.3347 165442.2244 156896.1574 2843934.53 1278414.017 526514.3721 327985.9355 2877227.941 2362327.505 2538863.178 105027.0205 1940465.032 1059002.62 777824.7949 1601182.882 1594584.747 16909.20609 130325.8073 16829.80748
Pyrimidine 185347.1152 265567.1521 277783.3462 732347.0202 213801.7924 264387.9282 14395010.99 1050231.613 6299187.927 292858.3937 318097.5241 849503.0377 393831.9507 503905.3869 320601.4277 647042.5681 184237.25 190596.9292 219777.4878 351151.7952 169712.299 4963326.524 1186363.797 885135.0029 778886.9065 12219814.38 407330.2904 1724594.753 1992786.438 608685.0426 209328.7098 248348.5503 232469.1851 505787.8785 441684.378 205514.8669 249452.7552 1121005.493 255744.2556 556032.6586 77221.19502 200152.0575 202705.7917 167317.6335 125765.0281 130568.3553
Pyrrolidine 1376689067 1718116514 2231859350 1888874212 1735852740 1357412459 3517322738 2114306984 2348057130 3442808749 1014571305 1778578446 1161348021 3313679919 3225058057 1147948285 2041775983 1610241748 1661340957 2254567435 2968088424 3555264515 2711994218 5334855824 1746832865 3002177923 2457033718 7908894704 4801167399 3830249341 2279433668 2782676208 1274052933 2296057178 1555309827 2127054206 1982475434 2307268089 2390644910 1138107190 1183744107 838118537.7 968177918 265691480.8 214152157.7 293973260.8
Quwenzhi 170250.7603 22853.3736 85562.47471 125306.5104 14208.14504 24136.40147 282814.713 138049.2916 542160.8834 50787.53384 81954.3071 33384.03647 66132.57997 176619.4836 202072.1384 21761.50673 67973.87992 109815.8627 26057.97867 75231.43258 43727.92475 213095.4149 74133.56584 329883.3173 43015.90476 737818.0839 20054.84164 26436.14516 33889.15891 526987.9949 183909.2193 578325.6473 10483.94205 117658.3916 23380.79781 114207.1344 361075.899 336493.059 266950.3173 25619.57436 357742.8739 36957.58301 49769.49021 13031.47096 17736.88142 2426.912096
rac-Etomidate 60180.63694 83150.24345 26777.89818 49597.32515 132793.3419 70597.19297 108745.9371 323179.9934 125658.0533 106944.4166 72923.22059 161918.9725 34690.68923 136904.8926 237910.5962 275108.5627 54720.42306 158115.19 35128.98077 317454.4333 37052.87435 23789.30436 139770.5127 96951.49127 184430.6798 100316.1587 84298.53899 127803.3021 520732.9646 57523.58936 32862.87481 43996.86728 42716.18733 189978.5998 55467.22696 38177.3186 82437.55033 107725.0731 160502.0261 38071.94618 32115.53506 122880.9048 56054.13665 16437.84464 30537.02094 19082.3029
Rilmenidine 5390332.464 3029684.026 901744.138 2358158.971 18678462.23 18708131.26 850094.5948 791770.1796 1701711.497 1025643.764 289002.5286 337567.5294 8004472.772 1339058.35 289733.005 236113.0343 322513.2196 446286.8888 2792199.07 1020430.752 4558942.4 481049.7664 240329.6922 480292.0065 741426.658 1081891.224 636320.0094 976772.5682 5595087.854 2927214.474 422416.1322 334977.3338 601175.7163 617493.9838 2991866.003 677939.747 508936.3086 571481.7602 411491.8328 1196564.898 177673.5517 480790.4326 1699226.686 106002.9319 84114.41924 62995.18872
sedamine 44976.82716 203563.2107 52050.72366 126620.6008 120559.3323 68470.98928 443603.187 490158.3071 25593.97196 45828.42678 16192.88505 416860.7021 48656.87559 329839.4085 36268.82752 99402.65617 126440.1451 111793.0274 36918.11458 152463.1045 184291.1803 407049.9389 342221.8785 115556.3441 1035933.984 84130.93344 93291.63132 239365.277 264732.0675 272522.5063 40473.39372 65228.17397 40623.08479 20850.27998 41019.41292 18041.01926 1234201.125 177293.2083 1654391.96 40322.59234 20838.43722 363663.1683 9167.868459 2833.829853 2570.329878 1006.565571
Selsun 862761.7132 8840997.19 565529.861 2572142.27 2157003.3 2048786.411 8410.638761 8026.205697 41852.35048 42649.88719 70348.04696 43428.04432 1339005.419 1738087.42 24928.59985 3439159.088 1114039.207 1619662.856 1277615.647 1286887.259 657060.6532 64667.03593 67056.87197 28403.69174 40265.26837 18856.78309 147704.8097 12252.39965 101299.5396 30845.63457 749619.0541 752679.7076 592931.7046 145417.8259 2574439.594 1362208.059 685344.6635 143293.5218 85914.58344 1188184.26 1718461.226 1087225.225 594252.5665 2342.975097 2067.998319 2053.147679
Solasodine 3098887.347 338238.4239 953700.3313 5372091.488 6375651.411 2212967.54 265061.1589 322973.7622 274296.4257 554107.51 168064.8559 504282.33 1233499.992 3541727.237 538964.321 1006388.197 1174479.182 1125486.037 516457.3029 792323.0393 258124.1545 2740325.983 8041014.518 5331387.083 1597533.336 3104897.228 428910.5643 1489541.175 1160531.248 1303124.876 786635.5359 5471790.676 348662.6352 3906590.571 1676866.621 120539.9731 1244035.862 6709709.227 1277128.288 3923607.47 1051801.995 1757414.681 886361.121 480699.593 53405.23373 23068.8659
solenopsin 1897215.778 26121.86288 44505.71467 961624.358 92532.55518 117903.5962 3051657.477 3489497.694 228164.6609 692696.0316 2690706.61 181129.2414 415632.1439 108627.4668 39601.92078 959271.5155 53396.25227 1271737.447 40062.83388 984936.5586 239455.0615 79657.44272 2263426.5 230548.5868 5616524.578 204459.4054 384834.4034 164423.4569 140153.839 118428.5678 138702.0915 2367834.06 52109.70452 1749729.559 45363.91135 29889.06011 995991.6059 645146.1415 1146269.587 1818325.426 39286.12074 564136.2242 172840.1923 58563.14574 116528.619 58266.52252
Spermine 1754142.115 22286847.15 6862432.688 1954890.803 2836377.378 2774681.052 1807220.71 1634028.156 3453470.627 15411682.66 137620875.7 21462514.9 5183460.006 4363401.17 43306118.71 2155195.478 1647192.654 3066097.981 1599836.522 6129714.031 4342514.123 5261223.648 346902.661 143918.6554 184018.8365 97223.1616 5391540.032 611996.809 139503.4615 130651.5816 16184311.16 9968130.624 4446176.933 64183.00479 5824926.179 12266809.65 6101804.027 104208.0489 9416156.909 9846365.802 10274472.33 3045418.979 13888984.05 110913.2981 129196.0167 128072.0107
Stachydrine 252323.5767 375410.6784 253707.2992 214662.0254 163517.0739 275732.8923 164094.2691 53193.83993 316218.4238 861004.3404 1480576.407 5318478.327 384484.687 650905.2972 4273296.049 448673.7601 148737.4968 885146.9897 310590.557 394784.5771 282040.8701 248984.0401 237234.586 201007.9124 320626.8013 776767.8812 381246.8726 114104.3749 124171.1232 514927.6158 1631088.194 464510.3176 519170.1246 116443.7054 1005756.785 382903.6841 851155.6382 648675.1261 185207.0951 327910.507 1286913.428 276299.4942 465666.0031 26000.85358 6948.813871 35966.92951
SteroidO-sulfate 1571199.126 404851.9381 1707482.042 5275154.691 2021983.934 698766.23 8141043.715 6066404.156 9652601.012 2655292.642 3479439.993 4073701.599 1937929.293 1896837.546 5836530.206 3606602.961 840547.428 5196042.846 2035191.154 3505509.703 2798970.629 6769456.961 1524375.248 4782211.162 5364547.361 3539329.431 1389364.498 9085192.271 1258822.032 13578699.72 1574266.816 2270350.91 359866.8633 1419962.719 400109.4283 529516.4029 2173206.021 2552480.103 919433.7828 420405.882 178810.3091 118308.8421 480699.1762 552819.8117 820060.203 310297.5824
Temazepam 18187.83115 67233.63148 116087.9427 526181.3554 5572.194206 18219.09351 38862.34256 49521.82819 264633.1282 280708.1039 53437.18903 106453.1676 30182.95794 152746.6417 2693157.465 623855.2076 199249.3581 56830.51102 16236.57101 18461.4155 36790.08832 76495.77065 107821.3463 451327.6692 465654.8913 152866.3131 857572.2126 239578.6204 44673.28492 55314.13477 75534.66019 151192.8125 75041.47466 499008.2807 26912.57342 92319.51977 55224.35528 347275.6156 35060.47329 130591.2197 19449.67489 22809.21304 1506.424612 32014.40219 78633.68819 47749.24511
Terminaline 89392.62335 460422.0167 353609.5286 408950.033 134219.7495 157764.9445 103352.1042 101019.4547 217555.8731 291179.2569 299546.2299 87363.04344 497848.1778 42550.33661 105089.6242 2402112.493 1388705.275 454431.0994 280064.5112 139025.2609 130491.336 54362.39996 74912.17038 508505.9352 148946.4472 349536.4893 69570.44376 189453.2088 107183.8991 106402.8017 176910.3761 293642.5682 142299.7534 1041168.235 137233.8211 680628.4427 234336.5911 111369.8486 81699.29897 166483.9125 175832.0522 263884.6703 61252.20218 14749.43938 7214.458791 8606.136461
Tetramethylurea 19165.14347 72836.64572 21584.47498 272678.7621 23360.98394 9199.639305 62206.88069 171782.224 24103.83068 119435.6283 410237.6894 41980.64806 41546.61073 77786.33002 267715.2132 97996.81426 35673.1013 5624.155678 132343.0763 82629.08856 123406.1266 80987.87688 130760.821 59864.73574 232568.0693 510349.2974 100945.1636 91150.36468 139072.7976 1800822.928 22081.23512 101844.4306 99984.29883 251668.8389 20154.25279 19465.33575 24858.33239 52933.5713 27672.81189 55589.41121 858631.4956 41166.48316 37744.02501 27418.76532 26443.12696 23220.70002
thenalidine 71030.6513 38161.45824 67287.48753 27714.13465 52434.15051 28083.57471 38730.16775 94027.3133 24238.93946 33908.44983 236063.4377 83073.94667 139957.9949 276747.6406 17520.1391 199217.1277 17286.21329 86340.60412 92269.57026 16144.50174 62792.0277 85364.86076 21827.20279 17110.36687 83832.61504 16613.67739 29060.8347 54491.87672 7308.57936 60527.4279 17434.77211 6269.590901 30801.12644 113755.5819 41854.85969 57907.82542 137126.258 15530.83622 55774.6288 18916.52863 317960.4531 32379.82026 103845.4533 2259.49759 4386.489582 1251.665394
TO0127900 4899029.161 52498484.97 37977028.93 2157792.191 1161032.338 2089535.632 28008487.98 9890107.207 6754458.451 2792289.648 2146137.052 1891114.661 1025299.269 340126.8728 698330.2903 2793376.921 3223248.369 2164591.716 1465870.486 7870266.207 9795786.42 3828314.921 3586664.625 4640433.218 3387187.241 5460230.055 6367778.235 1516721.015 8626017.959 3760480.555 17006912.71 2300111.885 15962899.73 4065408.511 20312654.25 45791837.48 19839129.09 2230975.98 14201322.75 9578990.294 9819126.617 11168437.17 1072003.85 130041.469 339048.3444 136970.2135
Tocainide 1195534.443 2745552.426 1628375.637 8501998.074 788488.9272 566845.8441 1955046.053 10328209.28 3941435.225 5288123.463 4603706.914 5463776.827 6761656.215 2693060.651 12355684.64 918662.625 2427607.962 2590030.411 1599860.129 503647.2615 1477651.561 14964078.07 2308292.449 8690807.362 6113174.745 12377679.27 3648624.57 28847916.31 3568568.818 10739013.48 1681563.191 2537393.179 1675498.521 8579647.566 1934607.621 1327239.158 858279.7708 1268909.023 2457079.184 1142784.682 3244818.669 1139434.906 1595923.803 1085984.583 1132399.955 939127.6051
Tridemorph 109570314.9 82409945.61 322315755.9 335471662.3 227863859.8 178808722.3 303626054.5 314297484.4 524564651.8 187747468.7 165894751 333365985.4 198953311.8 209950996.8 359860493.7 204322808.6 138400607.6 139500045.2 119079471.6 192289461.6 174319821.9 206388771.9 337461390.3 375196160.1 740345268.4 408524193 430469545 204183399.9 278020869.1 416240696.2 710878401.2 162208042.3 407763707.5 362547304 125189449 300300598.2 564358012.5 315173908.9 146744056 102970009.2 92407122.01 120900454.1 156112222 45637603.39 41573755.99 40758772.4
Triethanolamine 880986.3505 459668.6776 902039.8245 443992.9556 767373.8104 1489803.599 8222.334521 75460.66133 57840.58878 3817744.536 394008.3829 1558260.886 376595.329 480897.4451 63014.04806 1229531.346 2515525.801 1683899.291 586976.7517 1287889.147 184219.7065 18259.07769 13418.45707 8601.125092 50635.65418 25172.53327 588647.5293 10576.62542 7887.200213 13795.3571 159850.8094 1064113.074 277997.1638 51730.30221 298495.7518 475484.8705 865791.9895 18603.39361 353511.6191 1022724.573 2009721.066 414082.7582 440833.5324 2539.446286 60072.69124 26555.46285
Tris(hydroxymethyl)aminomethane 2364457.768 13793092.9 7236570.34 1956854.225 4315298.053 2205099.757 295512.8588 353324.9011 327750.3808 3464767.853 132787242.1 5367027.011 478572.9026 1482640.219 3658419.463 327850.3492 2688843.454 1467786.338 1726244.339 1769912.718 4470376.116 2694956.835 471832.147 157911.8764 301016.5806 1107179.058 8222045.861 796640.5816 144902.8851 171172.5918 7597125.731 6349701.498 10336428.09 294741.2598 33888716.43 19706789.49 15768138.3 148639.0675 16635985.52 11396534.36 31310586.83 11018706.21 57559301.81 278325.2075 273522.4862 232805.5263
Tropinone 552222.4482 703784.9973 1031777.147 559212.1808 931273.1047 483476.1082 474140.9781 654810.6957 1953152.899 1585442.73 852898.8319 835028.6486 966041.1945 1121316.521 3858947.16 1704548.601 1081293.296 830495.3728 845979.5503 950557.9371 974712.8382 889763.0527 570513.2827 2225982.392 564274.0475 649728.3276 1098448.322 1082979.583 855639.662 1129085.732 2668190.799 5162317.807 689029.0546 476776.3671 1043906.321 853495.4549 1440054.364 546396.5017 1536865.35 803849.5822 716645.3751 2217147.316 803497.0204 126307.3113 354273.7592 42812.82065
Tryptoline 18663136.86 3844699.572 23218967.34 8502176.504 10819893.75 4811064.6 27627113.63 27535814.48 18014605.47 15531459.28 20469225.15 35050108.31 15565447.01 26184621.41 4790356.893 20517280.51 9694930.572 22155276.82 10569301.84 7491127.68 9552339.6 16414790.41 18340096.98 9056020.605 16381657.67 14786280.42 8022987.844 8879357.755 6583440.208 13009954.96 4684838.622 8938016.639 3640586.861 30880889.31 7886390.748 124095269 28707644.85 13195776.58 13787990.39 10802148.8 189460594.4 29955383.21 21899028.84 262112.9371 256393.3447 189073.6022
tuaminoheptane 1925870.683 1162624.04 2167705.664 4942686.554 1818364.112 2043752.631 9350519.441 21001955.82 16396745.75 9440707.474 7966097.595 8629546.051 5523668.56 4861976.547 10648248.51 4955606.557 3667816.869 1876339.159 3922104.126 1519238.717 2258106.73 8280039.974 8693162.713 10605907.08 12516429.42 11135008.9 7903260.506 16121655.64 5783011.254 11347253.62 5423594.943 3934980.996 4578157.122 15827003.96 2128500.482 1304228.079 1642308.536 5257399.395 6466590.347 3618526.144 1068305.606 2018925.272 1377319.743 1036329.2 1273720.133 1078351.216
UNII:6S7S02945H 856738.9971 401608.0749 1326601.774 1562471.128 821794.5386 817043.9417 1617503.393 3354398.37 4922321.759 4104728.108 1126429.882 2973383.38 2159466.035 2088691.548 2505250.146 2823014.881 1205277.432 972695.2044 719330.0918 1182410.741 1055498.007 1844941.572 1826897.069 2214532.901 3563793.156 4629177.825 2527480.335 1924912.132 2519636.311 5468812.515 2193076.937 1217886.665 778018.0623 2413408.872 1210742.205 759369.1775 1139601.661 3306322.106 2590350.435 1375482.877 625240.5537 566333.5672 722065.2742 271069.263 246422.3141 251956.9822
US4056000 36368235.18 36254278.4 23568104.16 1065685.512 40028843.64 42708653.46 2892094.917 653132.758 1283684.429 9717170.7 15867278.65 19036789.53 12721662.18 14996795.89 3745979.772 324585.5492 613903.9389 626113.7704 24887047.77 22803439.57 19627539.74 449902.5234 108240.2142 278086.6826 309106.7566 277055.8918 5422770.214 341953.4175 509418.5537 1225836.711 11734758.28 13119431.95 12449828.68 335477.941 9553150.007 9661469.831 8402992.416 404844.6364 26912755.52 39715277.7 6787282.591 9223749.905 880605.8043 3376720.473 592260.0697 120683.3415
valpromide 6935851.339 932253.2541 6066738.912 1898802.482 5578965.586 6131470.662 3733634.772 2157200.623 3471006.584 51344022.57 43977928.98 55258277.9 114221598.3 167259558.2 3964708.508 750135.533 2909140.208 4272337.283 6956380.235 1186657.832 3309135.588 1504090.324 1223863.859 1718188.935 5545026.911 4347197.287 16680227.75 3907414.067 2029814.313 1331676.693 7777864.821 2316531.94 7084234.335 5368864.995 10800792.86 27704653.68 39049278.67 10434104.27 22095836.34 2151317.329 3574188.796 791424.3815 2001146.395 669548.4219 145446.7963 125987.1791
XZ3018855 731612.5426 229401.3958 327145.0659 982595.4349 488888.2549 345217.9199 257709.9979 105455.5612 68229.11194 185463.0892 37961.27343 72060.53793 253424.475 152327.626 19845.93036 288151.8059 664895.3023 383746.728 431723.6212 336231.192 593253.0415 44255.53172 102713.7532 77097.00975 116642.1647 583185.5049 222505.7638 75757.09794 707527.0179 255251.3777 358233.1101 209754.689 256360.4047 167696.1801 314966.964 141240.962 211591.3732 120147.3883 398109.1054 312295.1426 246334.3973 329125.4417 735837.3596 2043.750245 1957.985805 3414.156743
Zizyphine A 49761.28701 11956.39367 41886.99888 106717.1778 95971.666 21338.31329 89283.4284 488669.9143 74590.41123 150069.4625 87863.1976 166552.7544 23401.08282 48123.70657 427057.8601 36167.05125 16608.38859 221119.7534 38038.45655 18434.94239 20497.64443 103249.9439 71070.40262 203598.1399 67349.39287 90985.95943 18495.7262 11418.66336 33141.76157 81509.22638 6846.974912 29335.18286 70108.94495 187698.9005 21071.34255 34769.30537 20694.01116 67085.57379 152804.8543 78621.2368 36392.91257 7818.815755 29460.17367 12901.48707 6230.503589 15745.85665
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Calc. MW m/z RT [min]
(-)-cassine 297.26604 298.27331 14.344
(-)-Lupinine 169.146185 191.5042717 10.086
(-)-Salsoline 193.10988 194.11716 5.434
(+)-N-Methylconiine 141.1513805 146.962633 9.0324
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol 183.161822 209.79007 7.7571
(24R_24'R)-Fucosterolepoxide 428.3642 429.37147 1.695
(2E,4E,16Z)-1-(1-Piperidinyl)-2,4,16-icosatrien-1-one 373.3332573 374.3405341 5.530909091
(2E,4Z)-N-Isobutyl-2,4-decadienamide 223.19294 240.21332 14.429
(2E,4Z,12E)-1-(1-Piperidinyl)-2,4,12-octadecatrien-1-one 345.30198 346.3092556 2.666111111
(2E,6Z)-N-Ethyl-2,6-nonadienamide 181.14597 198.166415 7.5385
(2R)-2-{[(2R)-2-{[(2S,3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoic acid 364.148935 365.1562107 9.013928571
(2S)-2-Amino-8-hydroxyoctanoic acid 175.120635 158.11722 7.777
(2Z,4E)-1-(1-Piperidinyl)-2,4-icosadien-1-one 375.3490747 377.95515 6.8132
(3E,5E,7E,9E,11E,13E,15E,17Z,19E)-5,9,14,18-Tetramethyl-20-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3,5,7,9,11,13,15,17,19-icosanonaen-2-one 456.34111 457.34839 1.106
(3R)-beta-Leucine 131.0944358 132.1017153 7.484736842
(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoate 245.1617967 246.1690733 4.4
(3Z,5E,9E,17E,19E)-1,7,15-Trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(4E)-6,7,9,11-tetrahydroxy-4,10-dimethyl-4-tridecen-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione 844.53324 423.2739 2.876
(3Z,6E)-N-Hydroxy-2,4,4,7-tetramethyl-6,8-nonadien-3-imine 209.17717 242.21065 7.6375
(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime 195.808912 196.8161836 1.66228
(5S)-5-hydroxy-1,7-diphenylheptan-3-one 293.1578642 304.242495 1.120833333
(7R)-7-(4-Carboxybutanamido)cephalosporanate 386.0784 387.08568 13.202
(cyclohexylmethyl)pyrazine 176.13088 193.15129 2.7335
(R)-2-Methylimino-1-phenylpropan-1-ol 163.09941 175.4577133 1.986666667
(R)-6-Hydroxynicotine 178.11003 203.643675 2.238
(R)-Acetoin 88.05246889 98.17678 1.518888889
(S)-Carnitine 161.10471 162.11199 4.352
(S)-Nicotine 162.11528 195.14879 2.541
.alpha.-Naphthylthiourea 202.0560067 208.7388933 1.045
[FA(16:2)]N-hexadecyl-ethanolamine 299.2814157 300.2886414 2.353
[FAamino(5:0)]2S-amino-pentanoicacid 117.0789008 118.0862525 7.975416667
1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 747.51779 748.52507 2.804
1-(1Z-hexadecenyl)-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine 725.53531 748.52462 2.962
1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine 727.548555 728.55617 3.171
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 567.3303 568.33758 4.094
1,1'-(3,5-Pyridinediyl)di(1-decanone) 387.312582 388.31986 2.4974
1,2-Dihydropyrimidine 82.0533295 91.853435 6.404233333
1,4-Dimethylimidazole 96.06895313 97.0762825 5.6588125
1-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine 545.34808 546.35335 3.788
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine 493.31491 494.32219 3.88
1-[(9Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine 831.57478 832.58203 3.26
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine 731.5438 732.55107 3.412
1-[1-(1-Benzothiophen-2-yl)ethyl]urea 220.06631 221.073695 1.2085
1_2-Diaminobenzene 108.0686233 119.7514333 6.637666667
1_4-Lactone 86.03674 190.1069067 1.121333333
11-Aminoundecanoic acid 201.1723473 202.1796245 7.522318182
11-Nitro-1-undecene 199.158 200.16527 3.427
1-Aminocyclopropane-1-carboxylate 101.04777 102.05505 5.304
1-Heptanethiol 132.09746 133.10496 4.436
1-Methyladenine 149.06966 150.07694 4.352
1-Methylguanine 165.06461 166.07196 2.995
1-O-[(3alpha,5beta,7alpha,12beta)-3,7,12-Trihydroxy-24-oxocholan-24-yl]-beta-D-galactopyranose 570.33908 571.34636 3.857
1-oleoyl-2-linoleoyl-sn-glycero-3-phosphocholine 783.57715 784.58182 3.485
1-Oleoylglycerophosphocholine 521.346545 522.35362 4.013
1-palmitoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine 755.5452 778.53516 3.329
1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine 805.55928 806.56655 3.258
1-Phenylethylamine 121.088885 130.609515 8.0525
1-Vinyl-2-pyrrolidone 111.06822 112.07569 4.415
2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl-1,4-benzoquinone 446.37476 438.37679 1.6855
2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol 177.0994 178.10679 4.413
2,2'-Iminodipropan-1-ol 133.10995 134.11722 4.463
2,3-Diethyl-5-methylpyrazine 150.115318 163.933092 3.9838
2,3-Dihydroxyolean-12-ene-23,28-dioic acid 502.32764 503.33342 14.366
2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol 252.13608 253.14332 4.345
2,4-Diaminotoluene 122.0843267 128.0914783 3.751166667
2,4-diaziran-1-yl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine 295.356114 296.363436 0.4588
2,4-DIMETHYL-2-IMIDAZOLINE 98.08448 99.091965 0.37
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline 161.1201675 162.12734 10.9225
2,5-Diethyl-3,6-dimethylpyrazine 164.13088 165.1382733 9.888333333
2-[(1Z)-1,2-Diamino-1-propen-1-yl]phenol 164.09441 165.10174 4.025
2-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-Nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaen-1-yl]-1,4-naphthoquinone 770.59891 771.60619 3.177
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-Dodecamethyl-2,6,10,14,18,22,26,30,34,38,42,46-octatetracontadodecaen-1-yl]-1,4-naphthoquinone 974.78761 325.93648 14.214
2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycero-3-phosphoethanolamine 503.30162 504.30665 3.615
246I1D7TDL 207.16184 208.169195 1.402
2a,7-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate 452.15845 453.16573 0.743
2-Amino-3-hydroxy-15-methyl-1-hexadecanesulfonic acid 351.244704 352.251978 1.0934
2-Amino-4-[(3-aminopropyl)amino]butanoic acid 175.13183 207.643365 3.014
2-arachidonyl-sn-glycero-3-phosphoethanolamine 501.28356 502.29084 3.617
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 167.1053 168.11258 4.3425
2-Ethyl-4,5-dimethylthiazole 125.08383 126.0912 1.381
2-hydroxycaproicacid 132.07834 133.08554 1.679
2-Hydroxyphenethylamine 137.0838033 138.0910367 9.781333333
2-Isobutyl-3-methoxypyrazine 166.1101763 167.117455 5.414375
2-Isopropyl-3-methoxypyrazine 152.0945033 153.10178 3.516
2-Methyl-6-undecylpiperidine 253.2761681 256.2851094 5.2821875
2-Methylcholine 117.1153992 118.1226492 8.11525
2-MethylpropanalO-methyloxime 101.0842558 102.0915616 3.493032258
2-Methylpropanaloxime 87.0685955 94.2299895 8.87905
2-Oxo-3-(phosphonooxy)propyl formate 197.9932133 199.0005 2.833
2-Pentylpyridine 149.1200113 152.255725 6.020875
2-Phenylcyclopropanamine 133.08889 134.0961 0.309
2-Pipecoline 99.10507 100.11235 5.162
2-Piperazinecarboxylic acid 130.07406 131.081295 2.4475
2S-Amino-tridecanoic acid 229.203648 230.21092 7.2502
3-(1-Piperazinyl)benzisothiazole 219.08259 220.089865 1.4675
3-(3,4,5-trimethoxyphenyl)propanoic acid 262.080815 263.08809 1.1755
3-(4-Fluorophenyl)-2,2,4-trimethyl-2H-chromen-7-yl acetate 326.13262 327.1399 4.154
3-(Isothiocyanatomethyl)-1H-indole 188.04033 221.0738 1.085
3,4,5,6-Tetradehydrospartein-2-one 244.15675 245.16402 3.025
3-[(6-Oxodecanoyl)oxy]-4-(trimethylammonio)butanoate 329.21904 330.22631 1.92
3-Amino-3-(4-hydroxyphenyl)propanoate 181.07369 182.08097 5.239
3-Amino-5,7-dimethyl-1-adamantanol 195.1616875 199.6729425 11.533
3-Dehydrocarnitine 159.08901 160.09629 4.41
3-Dehydroxycarnitine 145.1099269 146.1172024 7.344965517
3-Epihydroxy-2'-deoxymugineicacid 320.1229367 321.1302067 5.709666667
3-Guanidinopropanoate 131.06917 132.07651 5.944
3-Hydroxy-4-methylanthranilate 167.05775 168.06502 1.756
3-Methoxytyramine 167.09408 168.10135 4.344
3-Phosphonooxypyruvate 183.9777183 184.98511 12.86366667
4-(1,2-Dihydroxy-2-propanyl)-1-methyl-1,2-cyclohexanediol 204.1355867 227.9598867 9.389333333
4'-(2-{[3-(9H-Carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3'-methoxy-4-biphenylol 498.21319 499.22046 2.306
4,6-Diamino-5-formamidopyrimidine 153.06464 149.569225 3.0465
4-[(1E)-1-{4-[2-(Methylamino)ethoxy]phenyl}-2-phenyl-1-buten-1-yl]phenyl hydrogen sulfate 453.16214 454.16941 0.892
4-[(1S)-1-Cyclohexyl-2-(2-piperidinyl)ethyl]cyclohexanol 293.2712389 290.27617 5.899555556
4-Aminopyridine 94.0534475 95.0607275 7.75675
4-Hydroxymethylphenylhydrazine 138.07888 139.08617 4.404
4-Imidazolemethanol 98.048385 94.55295625 0.631625
4-Methoxyaniline 123.068194 120.2767 9.4438
4-Nitroaniline 138.0426 139.049875 1.904
4-Vinylpyridine 105.0578862 106.0652646 7.197230769
5-Aminopentanamide 116.0946757 117.1022643 14.693
5-Methoxy-N_N-dimethyltryptamine 218.14113 219.1484 3.625
5-Undecyl-1,2-dihydro-3H-pyrrol-3-one 237.208575 254.228935 14.4705
6-{[2-(2-oxo-1-imidazolidinyl)ethyl]amino}-2-pyridinecarbonitrile 223.78027 232.1148533 5.278333333
6'-Apo-y-caroten-6'-al 442.32565 443.332925 7.8835
6-Methylnicotinamide 150.078955 142.08107 9.5605
6-methyltetrahydropterin 181.0958629 182.1031414 2.823285714
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane 308.2189333 303.22256 5.427666667
7_8-Diaminononanoate 188.15206 189.1594 14.701
7-chloro-2-methyl-3-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazolin-4-one 278.0842159 279.0914978 7.569740741
9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 346.12212 347.1294 0.147
9,19-Cyclolanost-24-en-3-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate 588.4196 589.42687 1.03
9-fluoro-17?-oxa-dextro-homoandrosta-1,4-diene-3,11,17-trione 332.14382 333.1511 1.201
Acetonecyanohydrin 85.05279 171.11232 4.228
Acetoneoxime 73.05306 74.06049 4.365
Acetyl-L-carnitine 203.11546 204.12274 5.737
Acmimycin 346.174736 336.375662 4.0366
Adenine 135.0541457 136.06143 2.454071429
afegostat 147.089185 148.096415 0.8795
AL9450000 84.06896571 98.80175857 7.509857143
Alfentanil 416.25322 417.26046 0.917
allopurinol 136.0380633 137.0453611 2.988222222
Amide C18 283.2868167 284.2941767 5.623333333
Amide C22 339.3491375 340.3564175 2.0675
ammodendrine 208.15681 209.164135 3.366
Amorolfine 317.2709655 318.2782391 9.387181818
Amphetamine 135.1044767 150.3005342 9.707666667
Anatabine 160.099645 177.12002 14.322
APM 175.083945 192.1043825 2.39225
Arachidonoyl Serinol 377.29353 818.60279 3.273
Atagabalin 185.1417389 231.0756056 3.113777778
Atipamezole 212.13076 213.13804 1.28
Atraton 211.144345 212.151615 4.4275
Bamethan 209.1408 210.14808 3.627
Benzamidine 120.06871 121.07608 0.633
Benzylamine 107.0734292 114.6294723 7.153538462
Bis(2-chloroethyl)amine 141.01076 142.01804 4.238
butoctamide 315.2035294 316.2108069 2.426
C18-Carnitine 427.36434 428.37162 3.355
Candoxatril 515.28667 516.29395 1.202
Capryloylglycine 201.1363333 202.1433 0.732666667
Capsi-amide 269.271098 270.2783752 10.59156
CETABEN 361.2969422 356.3007011 3.038333333
Choline 103.099848 104.1071111 4.868618182
Ciclopirox 207.1253 208.13258 14.471
clocinizine 402.184925 419.205415 7.9645
Coniine 127.135836 129.845856 10.0878
Creatinine 113.0589013 114.066225 5.174875
Crotono-betaine 141.11501 155.8478343 6.953857143
cyclo(dehydrophenylalanyl-L-leucyl) 258.13588 259.14316 3.61
Cyclohexane 84.09382 126.12761 0.925
Cyclohexapyrazine 134.08404 167.11747 1.69
Cyclohexylamine 99.10490765 100.1123376 9.912764706
D-2-Amino-hexano-6-lactam 128.094865 129.1020275 2.71725
DD9275000 132.068495 133.0757713 1.644208333
Deanol 89.084355 90.0917 14.2555
demethylmenaquinone-8 702.53654 703.54357 3.398
Deoxypeganine 172.09952 173.10679 2.824
desvenlafaxine 263.18759 264.19486 13.168
Dexamisole 204.0715891 205.0788636 1.778909091
Dicyclohexylamine 181.1826076 182.1899253 13.35582353
Dicyclomine 309.2656967 310.2729383 5.257833333
Diethanolamine 105.0792111 102.0841078 6.538777778
Dimethylaminopropionylphenothiazine 298.1131667 299.1204383 1.1445
D-Methionine 149.05088 150.05816 5.247
Dolichotheline 195.13675 196.144025 4.7905
dopamine 153.07797 154.08494 4.456
D-Phenylalanine 165.078508 166.085822 3.3446
D-Proline 115.063378 116.070666 5.4844
D-Tryptophan 204.08923 205.09651 4.472
EJ4025000 158.14169 159.14883 14.718
ethambutol 204.1833825 205.1906567 12.07708333
Ethephon 143.9745458 144.9818208 5.956333333
Ethinylestradiol sulfonate 402.18495 403.19223 14.53
ethyl 2-{4-[(4-methoxyphenyl)methylene]-5-oxo-2-phenyl-4,5-dihydro-1H-imidazol-1-yl}acetate 359.404325 363.1593413 1.568375
ethyl dibunate 348.17499 349.18226 13.635
Etiracetam 170.10495 171.11219 4.302
Farnesylcysteine 325.2086 358.24191 1.654
Fingolimod 307.25025 308.257545 14.5935
Gabapentin 171.12563 172.13281 2.469
gamma-Coniceine 125.12009 133.9728348 8.74296
Ggamma-L-Glutamyl-L-glutamicacid 276.096715 277.103985 1.3135
Glycerol 5-hydroxydodecanoate 290.2083121 298.00437 11.58764286
Guanine 151.04888 152.05616 3.957
Heptaethylene Glycol 326.1931175 331.4569525 1.74925
heptaminol 145.146455 128.143235 0.57
Hexadecanamide;Palmiticamide 255.255385 256.262677 5.3552
Hexylamine 101.1206941 102.12797 4.145148148
HO-dPEG8-OH 370.21908 371.22643 1.446
Hopantenic acid 233.12545 234.13273 4.308
Huperzine 242.14106 243.148335 3.3055
IE1225000 103.1106367 104.11791 6.598333333
Imagabalin 173.14121 174.148495 2.449
Imidazole-4-acetaldehyde 110.047705 131.56835 2.829
Indane 118.0781125 123.3420275 5.18775
Indoleacrylicacid 187.06268 205.0965 4.467
Inosine 268.0797 269.08698 3.98
Inspra 414.2029867 415.2101433 0.952333333
Isoleucine - 6C13 137.1144663 149.2555719 7.0964375
Isoniazid 137.05831 297.10485 0.868
ISOXYL 211.1320067 206.1357967 4.41
KJ9800000 398.24264 399.24992 1.146
Korec 438.21362 439.22089 2.335
L-alpha-lysophosphatidylcholine 467.29941 468.30669 3.916
Lauramide 199.193125 196.3409693 10.42814286
Leucamine 87.10514436 88.11243923 3.075820513
Leucinamide 130.1106875 164.12869 4.5965
Levallorphan 283.19435 284.201625 1.18475
Levamisole hydrochloride 198.5709859 205.0788841 1.755363636
L-Hypoglycin 141.07846 142.08588 4.439
LQ1825000 127.0993933 163.1329367 5.541
lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 525.28351 526.29078 3.641
MACAMIDE 1 345.30214 346.3094175 12.3744375
Menaquinone 8 716.55204 717.55932 3.392
Menatetrenone 444.30442 445.31193 2.07
mephentermine 163.1357247 166.4132573 8.155533333
Metanephrine 197.10455 198.11184 3.932
met-arg 305.15186 306.15918 1.226
Methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethyl-2,4,6,8,10,12,14,16,18,20,24-hexacosaundecaenoate 472.3364 473.34367 1.226
Methyl diisopropyl propionamide 171.1619 172.16918 2.544
Methylimidazoleacetaldehyde 124.06333 157.09677 4.492
Metyrapol 228.12543 229.13271 3.231
MFCD02259286 702.56486 703.57214 3.695
Miglitol 207.1100733 208.11736 1.276333333
Militarinone A 459.26061 460.2678871 1.367
Minoxidil 209.127345 210.13462 2.903
MM3670000 282.166962 291.687559 1.7928
Myristamide 227.224125 228.231405 3.256
N-(2,6,10,14-Tetramethylpentadecanoyl)glycine 355.3077157 356.3150029 3.232285714
N,N-Dihydroxy-L-valine 149.06842 150.07564 4.303
N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide 805.5591 806.56637 3.616
N_N-Dimethylsphing-4-enine 327.31288 328.32015 0.104
N-{(2S,3R,4E)-3-Hydroxy-1-[(3-O-sulfo-beta-D-threo-hexopyranosyl)oxy]-4-octadecen-2-yl}docosanamide 863.61179 864.61906 3.26
N1-(5-methylisoxazol-3-yl)-2-cyano-3-(4-cyanophenyl)acrylamide 278.078365 279.0856475 1.701
N1-bicyclo[2.2.1]hept-2-yl-2-{4-[(dipropylamino)sulfonyl]benzoyl}hydrazine-1-carbothioamide 452.2009667 453.2082411 1.696111111
N2-tetrahydrofuran-2-ylmethyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine 278.0852675 279.0925475 1.4055
N5-Ethyl-L-glutamine 174.09993 157.09665 4.392
N-Acetyl-D-quinovosamine 205.09446 206.101785 2.76
N-Acetyl-L-histidine 197.079485 198.086765 6.359
N-Acetyl-O-demethylpuromycin 499.217092 500.224366 1.2868
Naphthalen-2-amine 143.07416 350.16571 0.495
N-benzyl-N-isopropyl-N'-[4-(trifluoromethoxy)phenyl]urea 161.08406 255.620235 1.445
N-cyclohexyl-1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide 256.6424765 264.1150882 6.169941176
N-Desmethyltramadol 249.17202 250.17926 4.401
Netilmicin 475.29809 476.30537 0.487
NFP 113.083785 146.1172675 8.085
N-Heptadecanoylglycine 327.276356 313.875234 6.7108
n-Hexanamide 115.0997227 116.1070305 7.5125
N-Hydroxydecanamide 187.156816 194.974705 6.8238
Nicotinamide 122.0479233 123.0552089 1.456555556
Nigrifactin 175.1357125 176.142945 4.42075
N-Methyldioctylamine 255.2917222 256.2989989 2.553111111
N-methylmorphinan 241.18205 242.18933 2.727
N-Methylphenylethanolamine 151.0993517 158.9444467 8.013666667
N-Methylpyridinium 93.05798773 105.6743041 3.206136364
N-Nitrosodiethylamine 102.0792833 116.76202 4.567666667
Nonane-4_6-dione 156.11456 157.12184 4.124
Nornicotine;L-Nor-nicotine 148.09956 165.119925 2.5315
NP-008993 336.2320671 337.2393429 2.514285714
NP-009373 348.174904 349.182181 1.3258
NP-016596 408.1749185 409.1821962 1.818692308
N-Palmitoyl-D-erythro-sphingosine 537.51044 538.51771 0.873
N-Pentacosanoylglycine 439.4011317 440.40841 1.773833333
O-{Hydroxy[(2R)-2-(icosanoyloxy)-3-(stearoyloxy)propoxy]phosphoryl}-L-serine 819.60085 820.60813 3.391
Octylamine 129.1515571 130.158815 9.239928571
ODA 269.3073644 270.3146411 5.910333333
Oleamide 281.27096 282.27851 14.047
Oleoylethanolamide 325.296905 326.304175 14.608
O-Propanoylcarnitine 217.13054 218.13794 4.436
Oxibendazole 249.11104 250.11811 0.828
Pantetheine 278.1291 279.13637 1.144
Pantothenicacid(VitaminB5) 219.1099925 251.6214425 1.2775
PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)) 779.5437 780.55097 3.259
PEG-4 194.1149082 206.8379782 8.049178571
Pent-1-ene 70.07853182 93.56919909 1.879545455
Pentahomoserine 133.0735 134.08078 4.459
Phenelzine 136.09961 137.106985 9.163
Phenethylamineglucuronide 297.12032 298.1276 1.087
Phenmetrazine 177.11502 189.4733233 6.080333333
Phentermine 149.12018 150.12742 10.88775
Pinidine 139.1356845 140.1430427 10.79527273
Piperazine 86.08466667 87.09201208 8.879583333
Piperidine 85.08950136 86.82466886 5.287772727
Platelet-activating factor 523.36184 524.3691 3.93
Pregabalin 159.12592 160.1328333 14.20466667
prolintane 217.18245 218.18974 2.96
Prometon 225.15775 473.30553 0.5
Propylhexedrine 155.1669883 156.1742883 5.271666667
Pyrazolidine 72.068995 73.076475 4.322
Pyridine 79.042535 80.04987 4.075
Pyridoxamine;2-Methyl-4-aminomethyl-5-hydroxymethyl-3-Pyridinol 168.08931 169.09659 4.42
Pyrimidine 80.03783 81.04511 13.204
Pyrrolidine 71.07363769 103.0282692 5.346461538
Quwenzhi 215.1518 216.15904 1.25
rac-Etomidate 244.12009 530.27259 1.634
Rilmenidine 180.1257 181.13298 10.447
sedamine 219.16273 480.36092 0.78
Selsun 111.88847 112.895745 5.1155
Solasodine 413.32777 414.3354075 2.2555
solenopsin 253.2761 254.28338 1.325
Spermine 202.2153475 203.2226225 5.386
Stachydrine 143.09433 144.101605 2.6185
SteroidO-sulfate 336.13829 337.14555 1.213
Temazepam 300.06706 301.07439 14.41
Terminaline 363.31296 364.31992 3.072
Tetramethylurea 116.09435 117.1022 14.581
thenalidine 286.14954 287.15677 1.07
TO0127900 155.13062 172.1510125 8.21125
Tocainide 192.125974 193.13321 8.6496
Tridemorph 297.3022342 298.3095067 5.844583333
Triethanolamine 149.10466 150.11197 4.416
Tris(hydroxymethyl)aminomethane 121.073882 122.081134 6.9598
Tropinone 139.0994 152.917114 6.9188
Tryptoline 172.09981 173.1069563 1.26925
tuaminoheptane 115.1360644 116.1434 9.2923125
UNII:6S7S02945H 211.193017 228.213484 6.3677
US4056000 135.10436 136.11164 3.566
valpromide 143.13074 138.1345233 6.155333333
XZ3018855 197.12854 198.13611 4.714
Zizyphine A 611.36934 612.37661 0.999
METABOLITES_END
#END