#METABOLOMICS WORKBENCH RCMDIPAS_112_20240712_040510 DATATRACK_ID:5004 STUDY_ID:ST003333 ANALYSIS_ID:AN005461 PROJECT_ID:PR002072
VERSION 1
CREATED_ON July 18, 2024, 2:29 pm
#PROJECT
PR:PROJECT_TITLE Urine Metabolite Profiling in Indian Male Population using Liquid Chromatography
PR:PROJECT_TITLE –Mass Spectrometry: A Longitudinal Pilot Study
PR:PROJECT_SUMMARY People who visit high altitude (HA) for work, pilgrimage, recreation purposes or
PR:PROJECT_SUMMARY deployment are subjected to environmental stresses such as low temperature,
PR:PROJECT_SUMMARY atmospheric pressure leading to hypoxia, high radiations, dry air,
PR:PROJECT_SUMMARY non-availability of fresh food and vegetables, etc. These environmental
PR:PROJECT_SUMMARY stressors pose significant physiological effects on the human body. Among these
PR:PROJECT_SUMMARY challenges, hypobaric hypoxia at high altitude affects the aerobic metabolism
PR:PROJECT_SUMMARY and thereby reducing the supply of metabolic energy. These alterations could
PR:PROJECT_SUMMARY further lead to extreme environment-related maladaptation as evidenced by
PR:PROJECT_SUMMARY changes in metabolites and metabolic pathways. In order to investigate the
PR:PROJECT_SUMMARY variation in metabolite prfile, urine samples were collected from 16 individual
PR:PROJECT_SUMMARY at base line (BL) and at High altitude (HA, 4420m). Untargeted urine metabolic
PR:PROJECT_SUMMARY profiling was performed using liquid chromatography–mass spectrometry (LC-MS)
PR:PROJECT_SUMMARY in conjunction with statistical analysis. Univariate and Multivariate
PR:PROJECT_SUMMARY statistical analysis revealed 33 metabolites based on fold change, (FC >2 and <
PR:PROJECT_SUMMARY 0.5), VIP score (>1) and p value (<0.05). These 33 metabolites were primarily
PR:PROJECT_SUMMARY associated with pathways related to Phenylalanine, tyrosine and tryptophan
PR:PROJECT_SUMMARY biosynthesis, Phenylalanine metabolism, Biotin metabolism, Cysteine and
PR:PROJECT_SUMMARY methionine metabolism, Tyrosine metabolism, Alanine, aspartate and glutamate
PR:PROJECT_SUMMARY metabolism, Pentose and glucuronate interconversions, Vitamin B6 metabolism,
PR:PROJECT_SUMMARY Citrate cycle (TCA cycle) and Porphyrin metabolism. Further, ROC analysis
PR:PROJECT_SUMMARY detected 5 metabolites i.e., 2-Tetrahydrothiopheneacetic acid (AUC: 0.97266),
PR:PROJECT_SUMMARY 1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline (AUC: 0.92969),
PR:PROJECT_SUMMARY Abietin (AUC:0.917), 4,4'-Thiobis-2-butanone (AUC: 0.917), and
PR:PROJECT_SUMMARY Hydroxyisovaleroyl carnitine (AUC: 0.910) with a high range of sensitivity and
PR:PROJECT_SUMMARY specificity. In summary, this present longitudinal study demonstrated metabolic
PR:PROJECT_SUMMARY changes in human exposed to high altitude, via utilising the potential
PR:PROJECT_SUMMARY application of LC-MS metabolomics. These findings will shed light on the impact
PR:PROJECT_SUMMARY of hypoxic exposure on metabolic adaptation and provide a better understanding
PR:PROJECT_SUMMARY about the pathophysiological mechanism of HA related illnesses correlated to
PR:PROJECT_SUMMARY tissue hypoxia.
PR:INSTITUTE Defence Institute of Physiology and Allied Sceinces
PR:LAST_NAME Meena
PR:FIRST_NAME Ramesh Chand
PR:ADDRESS Lucknow Road, Timarpur
PR:EMAIL rcmeena.dipas@gov.in
PR:PHONE 9868784269
#STUDY
ST:STUDY_TITLE Urine Metabolite Profiling in Indian Male Population at High Altitude using
ST:STUDY_TITLE Liquid Chromatography – Mass Spectrometry: A Longitudinal Pilot Study
ST:STUDY_SUMMARY People who visit high altitude (HA) for work, pilgrimage, recreation purposes or
ST:STUDY_SUMMARY deployment are subjected to environmental stresses such as low temperature,
ST:STUDY_SUMMARY atmospheric pressure leading to hypoxia, high radiations, dry air,
ST:STUDY_SUMMARY non-availability of fresh food and vegetables, etc. These environmental
ST:STUDY_SUMMARY stressors pose significant physiological effects on the human body. Among these
ST:STUDY_SUMMARY challenges, hypobaric hypoxia at high altitude affects the aerobic metabolism
ST:STUDY_SUMMARY and thereby reducing the supply of metabolic energy. These alterations could
ST:STUDY_SUMMARY further lead to extreme environment-related maladaptation as evidenced by
ST:STUDY_SUMMARY changes in metabolites and metabolic pathways. In order to investigate the
ST:STUDY_SUMMARY variation in metabolite prfile, urine samples were collected from 16 individual
ST:STUDY_SUMMARY at base line (BL) and at High altitude (HA, 4420m). Untargeted urine metabolic
ST:STUDY_SUMMARY profiling was performed using liquid chromatography–mass spectrometry (LC-MS)
ST:STUDY_SUMMARY in conjunction with statistical analysis. Univariate and Multivariate
ST:STUDY_SUMMARY statistical analysis revealed 33 metabolites based on fold change, (FC >2 and <
ST:STUDY_SUMMARY 0.5), VIP score (>1) and p value (<0.05). These 33 metabolites were primarily
ST:STUDY_SUMMARY associated with pathways related to Phenylalanine, tyrosine and tryptophan
ST:STUDY_SUMMARY biosynthesis, Phenylalanine metabolism, Biotin metabolism, Cysteine and
ST:STUDY_SUMMARY methionine metabolism, Tyrosine metabolism, Alanine, aspartate and glutamate
ST:STUDY_SUMMARY metabolism, Pentose and glucuronate interconversions, Vitamin B6 metabolism,
ST:STUDY_SUMMARY Citrate cycle (TCA cycle) and Porphyrin metabolism. Further, ROC analysis
ST:STUDY_SUMMARY detected 5 metabolites i.e., 2-Tetrahydrothiopheneacetic acid (AUC: 0.97266),
ST:STUDY_SUMMARY 1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline (AUC: 0.92969),
ST:STUDY_SUMMARY Abietin (AUC:0.917), 4,4'-Thiobis-2-butanone (AUC: 0.917), and
ST:STUDY_SUMMARY Hydroxyisovaleroyl carnitine (AUC: 0.910) with a high range of sensitivity and
ST:STUDY_SUMMARY specificity. In summary, this present longitudinal study demonstrated metabolic
ST:STUDY_SUMMARY changes in human exposed to high altitude, via utilising the potential
ST:STUDY_SUMMARY application of LC-MS metabolomics. These findings will shed light on the impact
ST:STUDY_SUMMARY of hypoxic exposure on metabolic adaptation and provide a better understanding
ST:STUDY_SUMMARY about the pathophysiological mechanism of HA related illnesses correlated to
ST:STUDY_SUMMARY tissue hypoxia.
ST:INSTITUTE Defence Institute of Physiology and Allied Sceinces
ST:LAST_NAME Meena
ST:FIRST_NAME Ramesh Chand
ST:ADDRESS Lucknow Road, Timarpur
ST:EMAIL rcmeena.dipas@gov.in
ST:PHONE 9868784269
#SUBJECT
SU:SUBJECT_TYPE Human
SU:SUBJECT_SPECIES Homo sapiens
SU:TAXONOMY_ID 9606
SU:GENDER Male
#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 - DR_MEENA_DIPAS_SAMPLE_B1_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B1_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B2_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B2_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B3_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B3_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B4_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B4_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B5_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B5_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B6_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B6_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B7_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B7_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B8_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B8_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B9_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B9_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B10_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B10_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B11_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B11_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B12_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B12_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B13_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B13_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B14_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B14_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B15_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B15_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B16_N Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B16_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B1_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B1_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B2_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B2_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B3_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B3_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B4_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B4_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B5_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B5_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B6_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B6_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B7_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B7_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B8_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B8_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B9_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B9_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B10_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B10_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B11_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B11_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B12_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B12_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B13_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B13_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B14_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B14_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B15_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B15_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_B16_P Sample source:Urine | Altitude:Base Line RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_B16_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA1_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA1_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA2_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA2_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA3_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA3_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA4_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA4_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA5_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA5_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA6_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA6_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA7_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA7_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA8_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA8_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA9_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA9_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA10_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA10_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA11_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA11_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA12_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA12_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA13_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA13_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA14_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA14_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA15_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA15_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA16_N Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA16_N
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA1_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA1_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA2_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA2_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA3_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA3_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA4_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA4_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA5_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA5_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA6_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA6_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA7_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA7_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA8_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA8_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA9_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA9_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA10_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA10_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA11_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA11_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA12_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA12_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA13_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA13_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA14_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA14_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA15_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA15_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_SAMPLE_HA16_P Sample source:Urine | Altitude:High Altitude RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_SAMPLE_HA16_P
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_POOL_P1 Sample source:Solvent Mixture | Altitude:QC RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_POOL_P1
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_POOL_P2 Sample source:Solvent Mixture | Altitude:QC RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_POOL_P2
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_POOL_P3 Sample source:Solvent Mixture | Altitude:QC RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_POOL_P3
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_POOL_P4 Sample source:Solvent Mixture | Altitude:QC RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_POOL_P4
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_POOL_P5 Sample source:Solvent Mixture | Altitude:QC RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_POOL_P5
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_POOL_P6 Sample source:Solvent Mixture | Altitude:QC RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_POOL_P6
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_POOL_N1 Sample source:Solvent Mixture | Altitude:QC RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_POOL_N1
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_POOL_N2 Sample source:Solvent Mixture | Altitude:QC RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_POOL_N2
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_POOL_N3 Sample source:Solvent Mixture | Altitude:QC RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_POOL_N3
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_POOL_N4 Sample source:Solvent Mixture | Altitude:QC RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_POOL_N4
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_POOL_N5 Sample source:Solvent Mixture | Altitude:QC RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_POOL_N5
SUBJECT_SAMPLE_FACTORS - DR_MEENA_DIPAS_POOL_N6 Sample source:Solvent Mixture | Altitude:QC RAW_FILE_NAME(Raw file name)=DR_MEENA_DIPAS_POOL_N6
#COLLECTION
CO:COLLECTION_SUMMARY First urine pass of the morning (120 ml), was collected in sterile urine vials.
CO:COLLECTION_SUMMARY The initial sample collection took place at base line, denoted as BL (210 m).
CO:COLLECTION_SUMMARY After the BL collection, participants travelled to different altitude
CO:COLLECTION_SUMMARY (9000m-15000m) for acclimatization and reached at high altitude, 4420m (HA), and
CO:COLLECTION_SUMMARY final collection was done after their stay for on month. Within 1 h of
CO:COLLECTION_SUMMARY collection, all the samples were immediately treated with Sodium Azide (2.5mM),
CO:COLLECTION_SUMMARY centrifuged for 10 min at 4000 rpm for removal of particles. The samples were
CO:COLLECTION_SUMMARY immediately distributed in aliquots of 2 ml each and stored at −40 °C. The
CO:COLLECTION_SUMMARY sample were then transported to BL, stored at −80 °C for further acquisition
CO:COLLECTION_SUMMARY and analysis.
CO:SAMPLE_TYPE Urine
CO:COLLECTION_TUBE_TEMP -80 degree
#TREATMENT
TR:TREATMENT_SUMMARY NA
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY 200 μL urine sample was combined with 200 μL of acetonitrile, followed by
SP:SAMPLEPREP_SUMMARY vortexing the mixture for 30 seconds. Then the mixture underwent centrifugation
SP:SAMPLEPREP_SUMMARY at 14,000 x g for 10 minutes. After being vacuum-dried, the dried powder was
SP:SAMPLEPREP_SUMMARY dissolved with 200 uL of 2% acetonitrile.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000
CH:COLUMN_NAME Waters ACQUITY UPLC HSS C18 (100 x 2.1mm,1.8um)
CH:SOLVENT_A 100% Water; 0.1% formic acid
CH:SOLVENT_B 100% Acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT 0 min (2% B), 0–2 min (2% B), 2–5 min (2-20% B), 5–9 min (20 – 100 % B)
CH:FLOW_GRADIENT , 9–13 min (100% B),13-13.1 (2% B) and 13.1-16min (2% B)
CH:FLOW_RATE 0.35 mL/min
CH:COLUMN_TEMPERATURE 25
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 480
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS The mass spectrometric data were collected using a Thermo Orbitrap Exploris mass
MS:MS_COMMENTS spectrometer. RAW files generated were analyzed with Compound Discoverer (CD)
MS:MS_COMMENTS 3.3 (Thermo Fisher Scientific, USA) software, mainly for peak extraction, peak
MS:MS_COMMENTS alignment and compound identification.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak area
MS_METABOLITE_DATA_START
Samples DR_MEENA_DIPAS_SAMPLE_B1_N DR_MEENA_DIPAS_SAMPLE_B2_N DR_MEENA_DIPAS_SAMPLE_B3_N DR_MEENA_DIPAS_SAMPLE_B4_N DR_MEENA_DIPAS_SAMPLE_B5_N DR_MEENA_DIPAS_SAMPLE_B6_N DR_MEENA_DIPAS_SAMPLE_B7_N DR_MEENA_DIPAS_SAMPLE_B8_N DR_MEENA_DIPAS_SAMPLE_B9_N DR_MEENA_DIPAS_SAMPLE_B10_N DR_MEENA_DIPAS_SAMPLE_B11_N DR_MEENA_DIPAS_SAMPLE_B12_N DR_MEENA_DIPAS_SAMPLE_B13_N DR_MEENA_DIPAS_SAMPLE_B14_N DR_MEENA_DIPAS_SAMPLE_B15_N DR_MEENA_DIPAS_SAMPLE_B16_N DR_MEENA_DIPAS_SAMPLE_HA1_N DR_MEENA_DIPAS_SAMPLE_HA2_N DR_MEENA_DIPAS_SAMPLE_HA3_N DR_MEENA_DIPAS_SAMPLE_HA4_N DR_MEENA_DIPAS_SAMPLE_HA5_N DR_MEENA_DIPAS_SAMPLE_HA6_N DR_MEENA_DIPAS_SAMPLE_HA7_N DR_MEENA_DIPAS_SAMPLE_HA8_N DR_MEENA_DIPAS_SAMPLE_HA9_N DR_MEENA_DIPAS_SAMPLE_HA10_N DR_MEENA_DIPAS_SAMPLE_HA11_N DR_MEENA_DIPAS_SAMPLE_HA12_N DR_MEENA_DIPAS_SAMPLE_HA13_N DR_MEENA_DIPAS_SAMPLE_HA14_N DR_MEENA_DIPAS_SAMPLE_HA15_N DR_MEENA_DIPAS_SAMPLE_HA16_N DR_MEENA_DIPAS_POOL_N1 DR_MEENA_DIPAS_POOL_N2 DR_MEENA_DIPAS_POOL_N3 DR_MEENA_DIPAS_POOL_N4 DR_MEENA_DIPAS_POOL_N5 DR_MEENA_DIPAS_POOL_N6
Factors Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:Base Line Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Urine | Altitude:High Altitude Sample source:Solvent Mixture | Altitude:QC Sample source:Solvent Mixture | Altitude:QC Sample source:Solvent Mixture | Altitude:QC Sample source:Solvent Mixture | Altitude:QC Sample source:Solvent Mixture | Altitude:QC Sample source:Solvent Mixture | Altitude:QC
p-Cresylsulfate 18861072213 5259670258 21540580359 31375334413 16572037011 64335960421 18137883012 6960667428 3825949468 4885806669 2535393192 83013305938 85496286214 37946157756 2.39202E+11 54099790103 1.30446E+11 3045780070 33197562764 60715748189 4145653339 33771517335 7772452069 33676279594 5817375705 63916747163 1175383938 22552611360 24461034737 1638731458 1.58187E+11 59088226220 40890094929 41994264842 41019180164 40884592833 41144810848 41664012537
3-Indoxyl sulphate 11735718099 4843623176 10576374440 52366234162 56814720886 18684176341 38785593960 81533848774 19420906360 8054479770 32193357307 40994625933 31208723362 14236635371 91393854899 63620417576 1.01492E+11 1985143879 41131353545 24652075027 20753183664 27729594270 11577109955 33064732309 13424361506 30371792208 11764712844 19522211924 28378292673 11102921507 49066606874 14803197603 35188671920 35747658771 35435420330 35115639025 35246895379 36123333170
paracetamol sulfate 1125661.596 731296.4205 66424285343 85498531.06 6237679.327 302074644.6 85729018.69 113517821.4 3888270987 11054189475 1154692776 986263925.4 668321762.1 7735336.895 320601106.8 622010930.7 5895352137 4.69029E+11 3333512078 78519245468 347261.7333 1.35176E+11 6333069614 4314399.532 71491018979 16912830311 5389874.545 44517457462 626540.3514 2108500.209 28478389892 2270711.087 23499340056 23645528963 23762659380 23549959308 23786414504 23511006549
4-Acetamidobenzoic acid 18396564270 15008766168 33455082493 19482109869 10049670730 43265453567 23118472963 8589484284 27256692213 27529163060 17667718143 35988690867 21866363496 44535389372 1.03019E+11 21342353495 26913720935 6939224226 27017263611 43201808159 23814770670 35090991937 29793700714 35443370560 8665162431 31032563096 20093956141 41261299917 39050517269 34946792294 9365035691 36894425404 19586988245 19754673728 19548337294 19596300751 19641881566 19157262875
4-Phenolsulfonic acid 13366763983 8463272323 22315267152 8197648949 24253893675 21793719463 21925651356 34691830736 18811322665 23695572087 15139532054 24587972612 33068277998 38827050958 1.15353E+11 24739608753 26142877618 22520881431 14930335640 21940779856 7534481037 14223660008 9478551061 12618956656 14273669005 19612802580 5233797191 12973166071 12125020960 8301696568 40603596394 14279989012 16290909987 16319712840 16371824129 16070704789 16277062100 16216993872
N-Phenylacetylglutamine 9099194354 8446480398 10121171785 16690695363 8410297087 21347648737 11588292890 14790001356 15646749740 7956046194 13918850542 27648834294 13916056538 16383437003 18113175082 9874606525 30843021446 30494336214 7739315206 25021329354 19204401695 10921818351 8296027626 19478961772 14873822514 20054084742 11689744077 13670302438 13946379683 8308775270 18564292555 22895456503 17624232248 17244395686 17489485807 17195415154 17426982018 17401548294
3-(3-Oxobutyl)phenyl hydrogen sulfate 4071567601 1849283132 2162649135 2351185983 4152674273 2404598214 2345990596 2884399324 2512169625 2123362314 826690681.7 1181302097 1552359973 5693943559 344152186.1 2483067482 2772063640 22389669458 732597849.8 13374969877 3027031055 3857759034 1636567613 2266108118 268987636.8 13368159020 2211579485 2204172211 1108366531 1410876738 3436401501 1332163078 6240639133 6439240454 6318209356 6258541456 6286460895 6409786203
guaiacol sulfate 7674230585 2334044595 8598571518 19595075960 790389601.7 19384820.33 6263705801 1700966778 10116349528 4915725152 18353843782 8778667341 14673519043 8112928049 71988473783 54644553.99 17866741158 180280355.2 8988992907 9167494091 5794378170 121269523.8 33921273.51 12902612879 85348410.12 6069370810 5607415873 13787957970 13415161100 3873876740 35252600.03 21197700074 7543210270 7907587949 7726428225 7708196459 7636582174 7893981451
Ethyl sulfate 297359942.6 261152084.4 89439763.74 163237508.1 232251573.3 474028366.8 62695882.69 133121990.3 206386056.5 1456655467 322571135 319621322.4 62291923.17 7435355994 154564763.5 16774247.7 106427958.4 74540755.16 62037981.18 130704461.5 417560730.7 361863501.3 94426915.67 297511806.2 4720303593 124872086.9 677507676.4 332340816 9327954456 254837112.6 16545343756 868723181 133940445 128494186 136097019.4 115656326.1 137698961.9 114249637.5
Dutasteride 1585278337 1756000916 2280271715 5213410395 1482550259 6294576538 3046372298 4480885681 4870399918 1529093771 3709082746 10288348150 4209074069 3359667496 78579216.05 2425905404 10442630309 10499902897 1526084558 8342774825 4340630930 2307085198 1785322625 3814587403 3518396077 5812414863 2276631432 3618374536 2941112106 1408534635 5134013871 6314483499 5756830745 5545234632 5601326535 5589533397 5633400311 5754333903
3-[4-Hydroxy-3-(sulfooxy)phenyl]propanoic acid 3038696029 2703066087 1247598500 3068005164 1750608391 1855006338 1173301976 1410280236 1309233617 2074950124 3568087401 2305150871 1397527480 1064471912 2697284130 2617920104 9954595709 2470921614 3356352483 2446424101 6036837711 4670753606 6429181972 2914711890 3442970737 1966763138 3438409479 7609148220 3111634991 5803489699 3325775412 3884708783 3370460993 3432003625 3395362855 3375023581 3460192445 3450647323
Ferulic acid 4-sulfate 3053987260 4226502027 4983173322 2887302532 6774136556 3589273777 2407584952 2357473403 2730101439 3142944572 4273237202 3436352945 3148386165 2968753228 300861982.4 7804915505 5932320239 10093033771 4948872888 2222825147 3006310835 5179580369 7870307562 2936624432 1994961313 3285092926 3939300471 3413321767 1478703705 5710453225 1896741590 1223975377 4164001793 4263428689 4227564049 4254666829 4110647185 4247039594
Indole-3-acetic-acid-O-glucuronide 1819197638 1370664649 424629283.4 801178949.4 888733023.6 1169947325 544827104.5 625753355.9 651856145.2 2044991246 5302680342 1232832895 834100612.5 5861423851 45382073.06 807963657.3 629050133.7 7634590877 1131482999 1560343711 3359837678 1865621411 1279790776 2468685841 1613189041 1105391070 2041124820 1746006178 1518757576 1833618045 614662231.8 2425413815 2273190146 2232282507 2248838556 2191107995 2234317079 2180868815
4-Ethyl-2,6-dihydroxyphenyl hydrogen sulfate 298290337.7 925987893.8 550248673 252579783.7 182211646.6 368166518.3 12199092410 184203216.2 314585776.4 147548090 281721690.6 520656343.6 11451405628 185877690.3 138151539.6 9539016104 520742061.5 480254927.3 302568992.4 94519256.56 143921433.2 437669604.9 509733907.6 384989132.9 175231219.5 1080044624 201052683.9 264955971.7 256368507.2 233680220 101564093.4 160751972.3 270449775.1 275773989.4 271115435.7 269820431.2 258980480.6 278576894
[3,5-Dihydroxy-4-(sulfooxy)phenyl]acetic acid 153934228.9 2358258138 1638562786 120501465.2 435956925.1 678993814.6 353558300.1 4583386998 100039501.4 12447413555 261381003.3 196110536.1 186246562.9 1351180522 134853364 74754516.31 325706735.3 912721911.7 3353594485 1976701832 922333179.5 2196770997 1257829987 4756588393 1580079605 5442213493 693199385.6 987446018 1976402971 2612847485 812281177.7 261410441.5 1036544058 1043853860 1039164596 1002321332 1061985952 1013515141
N-(3-Carboxypropanoyl)methionine 3497248057 1092288012 5018955196 3416301834 9603631212 5977748360 6612831623 5503594973 6363017574 4430114546 2903719972 5861959549 5963405331 7801382103 1086734576 1401728671 1161592793 7629115575 2610366881 5323634653 3999976272 871374257.1 541609546.8 525662348.9 693446980.9 3156404675 457230238.3 486711638.3 842580880 586709713.3 5799237548 639769068.1 3818888875 3982968503 3975848651 3937596154 3926423182 3950284692
2-Hydroxy-5-[(5-oxotetrahydro-2-furanyl)methyl]phenyl hydrogen sulfate 3458683599 1584672701 1072433395 414120906.6 2449354466 2242866268 9417801409 3386021652 645631654.1 885733343.4 434415075.4 5993665533 3649810581 1215437737 39461730.59 88920202.26 3446253140 41978426.21 4160607969 2402909900 2531926560 5255470894 4026003071 3595663076 3143374861 2084787325 3647667087 7859874652 2200764589 3976538807 1867393817 738646447.2 1469116543 1478674487 1479183113 1455387265 1467908724 1488314935
N~2~-[(2E)-3-Methyl-2-hexenoyl]-L-glutamine 1460746457 763191958.8 1448386901 833709753.1 492544318.7 186625303.4 592616325.5 5415711347 961332442.4 1346595114 776829905.3 624526246.4 343399867.6 631266817.1 1222036768 635421804.9 3290408089 2534327959 1310941072 1625471070 5163154669 508688593.4 2854313555 2364173991 11938352730 971177560 2497463013 1761953630 6044654267 1464200558 2171877480 6037464846 1775922085 1750175932 1700163368 1697392719 1724811091 1701992681
(1aR,5aS,7aS,8aS,9aS,9dS)-5a,7a-Dimethyl-5'-oxoicosahydro-3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-furan]-3-sulfonic acid 1402225119 3489295212 2366975749 3943936761 3350646109 1111125147 2785375862 2413446324 6979287110 1220521759 3015032373 3644482776 1639859971 4137528955 102837585.9 2154576657 2844280261 2425150957 4963718157 1832767500 1512061785 8811183936 6287525700 538876915.6 1646915672 3362685127 5429863338 4259172971 2685711857 5000322760 1035955646 2403076466 3125068669 3149000416 3077517098 3094369338 3139866686 3128894894
trans-Aconitic acid 3555090260 4738237902 4702297540 3905407669 5967489472 4104665680 7226783183 4942626982 4445757449 6592784695 4886957051 4153103460 8409326599 8651579619 3754206524 4087606616 2254140905 4995031697 5839755490 4583189669 3922659030 2800538930 4040809444 3749609526 5190031968 4529083116 2799565663 3680494007 8642711504 3911536692 7853863805 3969744376 3813961084 3872316832 3766898698 3759693535 3745323034 3803020872
Mesaconic acid 3867377873 3542971047 4036698249 2944678130 4522353911 4829124393 7258471638 4122792234 3605190808 4314938115 4085620738 4194466934 6807731721 9065020027 14465659260 5054338356 1543336868 2858542693 4348395989 4417382476 4088605277 3344691257 3516068447 4076187865 4575707913 3565705576 2814351769 3510438374 7045041241 4130320650 5885035349 3931821886 3185642046 3302404120 3365943993 3200803620 3298922295 3200748289
thr-pro 2952793865 1890192462 2451502810 1641325667 4849787610 1090542629 6444825339 2810762704 2983472948 3355379088 3658298678 3050269848 6476622427 2821948360 1435791353 1204058974 3489564938 3846843929 4160764145 1610245390 1562346038 960182725.4 1741702528 2509064216 2473578119 1774119897 2457807660 2725745866 2886671324 2693522541 3271103233 1946505479 2487873156 2553201891 2503801038 2497439678 2501604609 2546219231
Androsterone sulfate 1147631040 1485894851 2261121273 4151186601 2009003231 2580111356 1124473062 6471343045 2448711840 849681710.7 899755413.9 1677760892 3738443018 2100411865 3.06626E+11 5523884035 2228157277 4469256679 2201435493 476240648.9 1885351838 513033497.8 1175149877 2241580451 860482086.9 2972235096 674965801.4 2437913752 226180539 584217063.4 3378097684 2565929232 1956479955 1995506040 1957228948 1947514598 2000577278 2044526525
Sinapinic acid-O-sulphate 241808189.2 543651138.5 727846636.7 310016719.5 1544440512 583877975.4 533065801.9 404363521.3 477414435.5 2418914549 606709906.1 371245635 416085879.4 692490750.7 25034740.4 945312546 404839714.8 3957164064 714936493.5 382474798.8 288952775.4 366595978.8 1343665269 270660612.3 418890951.8 774995649.7 617996587.5 201078372.8 344701035.2 994133859.8 290803186.7 116731024.6 1005051351 993494512 1012802983 981340260.8 1007038004 987227033.3
Uric acid 3070337971 1113526608 3697635524 1893379172 2013259925 1805696886 3686947006 4622856003 3639143298 1661322427 4045517239 4948291080 2385668350 4297937144 5.77611E+11 4821277915 4597849851 3516137496 3040269823 3256799493 2449433352 4555862820 2214173685 6779179362 5684462587 2893451908 7395020838 2635833922 2482328331 2538796307 2399473035 2655950983 1701083208 1745464347 1755210600 1706003505 1723152170 1711128367
promazine sulfoxide 965959764.7 722127857.3 732942700.8 1757845189 764014191.5 116896520.6 668342121.3 1736196224 614881197.9 476496959.4 562381887.5 558539823.5 596348997.7 183473106.5 2233992813 584851813.8 3746600255 2937212509 681932514.6 2167950042 3030361275 1417900893 930734649.2 2737724068 2314287972 1601397451 2478483562 1830212768 1905757119 1402377693 592378517.1 4426102159 2280384703 2288155754 2189525604 2194634540 2245981151 2243972513
3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid 3442759892 751710651.2 351788647.2 814868001.5 3088640691 1306472013 1049826197 1253995399 451471371.7 1006531620 1569242276 476390620.9 2069803882 1807801516 1551761299 4735278247 3500899139 476276123.7 1978481926 441137238.9 1049904904 3520654798 2698780522 4853320027 815616975.6 892333021.3 2022483709 1259781810 421384192 1911033483 810671556.2 490008860.2 1227967617 1268033134 1270277986 1238541677 1258107826 1269619136
2-Hydroxy-6-methoxy-4-vinylphenyl hydrogen sulfate 2378107844 1229577219 641456046.1 1215231662 1953781715 1477285585 591474649.7 1315574776 811787975 1015227399 1376089335 887825012 2604728523 3733583599 1737446619 2213631333 1619740067 374225925.7 3122123295 3314774463 1485074995 2123217055 1289025541 2146136424 201972843.6 3855864583 2606913465 4537877992 2895161441 2871020631 5494899841 1183159261 1261215785 1301016311 1287629621 1282414866 1285901826 1329497890
1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-6-yl hexopyranoside 337190635 531584646.1 287712391.2 520676448.2 706983704.9 420272864.2 717777461.1 2031653052 376031057.2 2391461670 446410817.2 300306527.3 105238047.1 574613928.1 102215442.9 224208958.8 2029464755 455468883 966725931.2 1162503487 9522941243 965263272.9 1680370425 6624314688 916586725.3 1909907509 1164470922 1171623038 5230943718 2686981324 1239982437 6033506131 1139470428 1158677321 1114904739 1141697766 1132360880 1169996063
Etarotene 1148088979 1411882806 2101846666 634645077 2210856765 908655091.8 3282162921 1023870082 1998744978 1277469375 1081557757 1425588632 2426924131 622281624.5 1428329632 1460950828 1326290168 3520071103 2104162856 851242483.5 232886732.8 1485628856 1356249705 334550938.9 523920325.8 673439585 864873634.9 2037205729 772572935.7 1237196380 1177308979 497895491.6 1765722401 1805266434 1795154414 1777015611 1781305010 1798187866
Azelaic acid 2345408594 3570399085 3990513596 3212536743 4653641967 3935239038 3276721364 3289573676 2970526903 985180019 1894370660 4601119787 3374767417 1712733143 18354055375 5350167462 1525095909 1222003832 2244523608 1520162494 1030511823 2954697645 2306367125 881892394.2 1353512700 1640598407 2462050958 1353971688 970751975.1 2510074245 996742331.6 1490841166 1962238635 1978990642 1989701525 1975373967 1970281294 2028227968
ecabet 861130308.8 1250363336 1199731652 1503597756 1312149868 619326903.9 1392205353 1546797230 4522381281 907216051.7 1778428261 1137074230 838788770.3 1489420507 60882056.42 710307672.1 618283774 1192112549 1634846721 519867088.9 857798013.3 1204488906 2291534017 116660984.2 953157521.3 932592072.6 1378288049 946221871.1 614325640.5 1375017535 223028848.7 663077553.7 976126717.5 988055340.2 970771608.7 952914652.3 986808624.3 1014780534
thymol sulfate 1687157152 1921556470 877107269.1 3167810223 1032914806 416005527.4 2386686576 1816264141 1920304256 922006450.6 544229254 350524632.7 1849143548 238228721 12191919636 2744376303 2250020130 2071412903 2006699684 1658854617 437097130.7 5277066051 1301407564 444410659.2 353031152 2132315461 601187918.8 1309786085 712913928.2 1494525757 1358998302 1081732097 1570115289 1653577240 1659907633 1619282920 1618386738 1648681513
[3-(4-Methoxyphenyl)-2-oxiranyl]methyl hydrogen sulfate 477723215.2 1395911681 422724212 3225417373 821262388.8 160477726.2 748402592.3 240188905.8 445147247.1 1023044942 122064162.8 85489814.01 136196184.1 367665997.7 125393083.9 440491614.5 1277439941 598734315.8 858459163.5 744001319.3 252073120.2 2071902805 205681249.8 132845693.7 339467258.2 713747486.5 385105108.7 455297319.8 151721307.4 345078775.5 272297638.8 525116103.4 1020916035 1052873805 1029667001 1036685476 1012983317 989307048.7
1-Methylxanthine 146096163 558913532.6 95063456.97 77022602.16 319242008 2112250469 1516673990 2345383540 993602896.9 650226710.9 156279447.3 1309477603 3120673521 5336539216 4957475260 246346871.8 483202180.8 295803614.1 1570457015 4511893211 3789339341 1804138321 1194360909 3007642603 2894827332 4216368132 2781730652 1274207705 3163976349 3606406623 800422599.9 607496273.8 712849718.5 713737452 723388037.3 725774822.6 710735596 728566218.8
p-sulfooxyphenylpyruvic acid 487072138.4 1237025808 1199982427 746128166.7 1786626092 746838954.3 932048378 858416076.8 1031474917 589635416.5 430271819.1 528341720.3 658324830.2 525161138.4 466186450.6 529700066.5 166829792.3 2821988348 1418345063 285796083.7 1639311890 178047338 2797446395 1051088077 1235014035 575190305.2 882408197.9 1658073632 1126224955 1891357574 1398318222 1042461497 920767203.6 961081318.3 974810334.3 942506427.3 939748967.6 944947518.7
trans-isoeugenol-O-glucuronide 427002906.3 484628287.3 452268968.2 342607494 983712963.6 577204517 341485920.6 474313388.6 227927130.4 1042019958 89971436.14 231668033.4 295857909.2 1304344226 26356364.9 474667111.4 212251241.7 3077577351 1009369031 3000132208 282142725.7 681615131.7 199648902.4 564605485.5 387800997 1810758527 616520484 204061298.1 247699037.8 1170082881 319570020.9 156659824.2 1101380437 1093339315 1083628268 1081383429 1093234090 1090528361
2-Acetyl-5-hydroxyphenyl hydrogen sulfate 1002319243 800374943 642903781.9 977020574.9 762428784.8 383032127.4 751014806 2004477461 762790553.3 624705914.1 1553760561 865073987.5 754802178.4 821122457.4 386502578.1 517500194.1 777836759.9 2430333816 792838090.7 544358547.1 870345803 507154720.4 628459887.7 453597768.1 503210771.9 654032898.5 590029597.9 606287988.5 653489298.4 743840802.5 833678330.3 552918050.5 860416622.1 876176643.2 869551337.4 861251610.5 881237433.3 883454616.8
2-Hydroxyhippuric acid 4600223237 3291313409 2237401877 1479226117 4732280704 3138717663 1969075502 3130178605 2066753715 2380404598 2553915737 2342187613 1853754891 2161355760 1321318808 1613516002 1651890332 1202355748 1070711430 2054784842 4191197977 2236952767 1417853086 2466454686 1799329679 1534651774 5143927024 1246992980 950184922.2 2049199280 2746668980 1214628117 1734861371 1744256503 1768156301 1719913567 1718547570 1799555535
16alpha-hydroxydehydroepiandrosterone 3-sulfate 349282012 66635756.41 307866570.3 531031058.4 437709826.4 523651925.4 351643642.7 709824296.4 363941396.2 403492165.7 94035960.86 622338358.1 751507912.4 237262776.4 2895496882 1162477571 1782237624 333136270.1 777624848.3 52628975.85 349826364.5 127455839.2 316496357.9 380302344.1 225133002.9 776268489.3 280363822.4 326033390.5 510862854.5 387638559.8 429024118.1 607627803.9 640193869.2 663466554.6 697182319.8 632783029.7 664139333.3 629436293.8
2-(2-Carboxyethyl)-5-hydroxyphenyl hexopyranosiduronic acid 721396072.7 1711193842 1110695967 1064634035 818226752 1298534681 588260283.6 2089614607 1036078777 2085266559 2301204063 873116544.6 667516364.2 905943821 1265553995 665427040.7 2432104723 1596900683 2775944744 1412536528 2057835984 2460236486 3020887859 1789746366 2390597925 1173679317 1214854573 2236745035 2582504012 2183833715 1013829160 3620829486 1171871973 1179012997 1190327003 1166662108 1180601448 1171873821
Benzylformamide 1163279162 1339301850 2570222966 1171422669 763912584.7 2617193823 2362763364 668831390.5 2253778941 1945024883 1446507465 2244678337 1762636231 2835828237 5731090623 1345650967 2382319330 517713420.5 1838798688 2693728289 1216688860 1808965338 2127973664 1999347674 492842034.6 2229397661 1007419071 2322431661 2510424324 2182954995 730600498.7 2123647118 1494253783 1502032970 1508785278 1511843726 1450146221 1509187460
Decenedioic acid 1476847560 2376772473 1812658751 2642270389 817358303.1 1204368045 2045640377 2036535885 1902157171 971300280.2 1196713398 1799902929 1362004338 1003547937 3351605274 2283129764 2326246042 783697161.3 1566926817 1037935607 822466072.7 1551522571 1220590029 924333675.7 1371798825 1001163246 878767890.8 733763240.4 959681374 1632911070 926289759.8 1341271746 1205645766 1243981786 1288042320 1043043039 1113607875 1289833400
(2E)-3-(2-Hydroxyphenyl)-2-propen-1-yl hydrogen sulfate 652296572.2 323984693.8 1104006239 774775170.8 916517420.9 370842792 605348713.2 504656447.4 674429632.5 1558186690 457726420.3 258562092.9 559720923.6 223101548.8 1469802285 683080315 702604428.2 668343899 456579459.8 1344237777 559674032 423193841.4 313734130.3 443301359.2 53065255.2 951323253.7 184478122.8 3539449690 634233785.6 171484687.7 740257339.9 188924119.1 584020882.9 596117790.3 581184253.4 587041088.2 586977426 596403298.5
Indole-3-acryloylglycine 3719362217 1037620322 2174949076 2492288858 629270927.9 1053620756 1767384778 1312828750 1720203116 697660270.1 1192195866 2789347272 813530472 916885568.9 539324857.9 1503672182 737257908 1511733.103 381881474.4 1772773562 1146696114 754018320.3 330619556.5 1624377481 413422131.3 563963436.1 1976689422 531514879.2 648619164.5 634140982 203530549.9 620489498.5 957224602.4 996063498.2 999750537.2 981356752 971345168.5 1000178876
Glycoursodeoxycholic acid 3-sulfate 3921222043 761549109.9 2163340097 2260401537 454363300.8 750850409.6 631709975 2208848665 1779725711 1509600551 1789335350 485278973.1 1796580300 970427696.7 14816856149 1155575962 954972853.8 1047312006 1110310334 1226021284 663198245.4 353207597.4 588604421 1004306805 546549501.2 1720666332 620976240.9 920049829.1 583599340.5 688073393.2 956159808.7 1674268921 1114660884 1128819258 1120943764 1112345987 1126098385 1182803502
4-vinylphenol sulfate 397211856 385097227 393591869.7 604480159.5 557875049.2 1586885280 671389938.5 524368237.7 1051516387 498816181.9 886556433.2 465769778.6 755693637.4 677203394 9796987132 371231484.7 197227842.3 440631709.3 375756572.7 160104278.8 191506047.9 308684052.8 321706954.3 262101045.4 174283146.9 2803438304 125168563.8 337124333.9 174656365.1 191860699.8 972536607 295360800.2 351896677.5 357736459 348634104.3 352652856.6 344491497.6 367762154.2
3-Methylazelaic acid 1454848047 2097593244 1142923696 2164746946 1712249824 494484237.6 1112761333 1575231771 843529098.7 447839119.9 575943492 854501906.3 540938276 701409072.4 1538205425 744063407.3 1179646515 1879700923 1942514360 1373581803 1270395432 2449050038 1507201718 861648820.5 1293807613 1548859131 1915805411 1378771996 1097072420 1470126806 1441816921 1061102821 1512594465 1533705438 1585899937 1541896496 1506604599 1558482406
Gardoside 529567605.9 631225929.9 460229035.9 864780852.2 755762294 415992242.7 679050292.2 837050328.2 896212237.6 924550028.7 3035267621 603305284 302298404.3 272328580.5 40015445.35 566707685 375310967.4 454741840.1 313001991.2 265352990.2 665364370.6 128297910.3 258892322.9 161857532.8 575460794.9 320898786.3 365986481.9 312175650.9 180007401.7 315024886.4 294726548.1 365406840.5 456883697.5 444571659.5 461022519.4 444689517.6 452173214.3 465158137.2
4-Methylphenol 289478098.4 112373734.2 330832514.7 500316583.6 236769576.7 940303456.5 319111773.1 132814871.2 142718568.2 61808978.93 143816245.8 1259121286 1640613267 494381681.3 163403311.4 812522546.1 901317896.9 201075570.3 573191980.7 731321685.8 153712629 394172219.4 153074007.9 437263634.5 109164501.5 822006946.9 82397266.11 332336482.9 316542116.4 103929987.5 2428504821 790529373.3 580776584.2 587866524.4 580777478.5 579299123 586457766.5 570914843.6
4-Ethyl-2-hydroxy-6-methoxyphenyl hydrogen sulfate 244065484.3 411283398.8 384631502.7 751782465.1 440061053.6 955798958.9 2619661848 65281568.87 926501251.4 291746255.3 390057994.3 465663900.6 1575315806 2273682622 76382511.72 272911226.9 959927849.7 169936383.1 327167605 351672852 156091202.7 196834277.4 487716244.5 201208674.5 2584758.999 605473350.5 77785186.36 577218909.3 429294171.6 242762653 174173142.4 205879332.5 462973556.7 482283054.4 467888204.4 458998776.3 470634342.3 475512058.5
Abietin 1169609560 536272887.8 554490501.4 1246231662 1030448836 233559963.7 289573792.6 979715642.2 502642220.3 579385069 2745135864 779426477.7 376560705.9 172208915.6 200862893.1 872982404 2071892270 1856608797 1152337169 2319267304 3078160971 1658094092 1431472499 1578157676 2606520637 1244888847 3319519490 1328884032 1139870989 1865373852 2665025616 1167860838 1626179953 1647929167 1634425918 1629113989 1649004243 1654406194
Capryloylglycine 716455164.6 1269937481 867798736.4 512904609.2 724993902.7 777175041.2 799234368.4 953344729.2 536857365.7 532946409.7 694511150.1 630991929.3 601035322.9 1093166857 253705634.5 683667459.5 2176075112 702019525 447512995.4 339593414.1 804699904.3 342302690.3 877950118.4 1046205691 1159903268 417168613 1133753368 624018992.6 836708802.5 784827718.5 879082960.3 743168174.9 854899814.8 885193614.4 866313323.4 871661249 877305107.9 875846932.5
4-Pyridoxic acid 1124757996 1800592635 1469704033 1574481606 1526648600 1669080025 1612932267 1581153466 2411737089 1092105844 1392148309 904656712.2 1576823230 591155254.5 613803472.3 1312026065 1924524612 1297985523 840828091.2 657881746 1048888868 526898574.9 993739672.3 728494931.5 754059857 686266139.4 998809031.1 785041416.4 302584227.4 481984560.5 1310422037 747551868.4 1124797936 1163689440 1136862642 1132466399 1150745660 1172712841
Nicofuranose 128911372.1 290349324.8 209309730.3 108917638.9 132906425.1 103335877.9 281401214 255156842.5 377438846.7 304091870.2 108127326.1 197812636.5 270757091.9 222393586.1 654723316.7 159804283.1 280346757.2 1322387258 337828111.7 69169915 86586270.4 319974645.3 293386229.3 135010264.8 262894813.9 86013109.72 153767449.8 306043169.1 373615292.6 314459315.2 105413809.8 177580327.2 407859797.5 395254496.8 402182807.5 398136094.9 398862751.1 404406452.1
HHL 671321453 444476945.4 413697950.2 861847678.7 639057457.6 103922541.3 287317930.8 623175823.7 354219863.8 366936699.5 452298093.1 256954973.4 735311351.8 306887465.9 474322254 347354571.4 750195418.7 1916617130 399540884.5 947298340.8 1094327766 713737712.1 662980955.1 1872360743 522558484.1 752769236.9 1311800319 409321985.3 523131948.1 655976807.5 954130184.4 480080039.3 762357631.2 783698777 776013277.2 770925029.1 771444436.6 793516093.2
loganate 894872240.1 614662252.8 676876211.8 842958514 770444981.3 709072394.8 575969235.4 1465543881 769520615.8 1378210659 606511355.7 625351052.2 608145320.6 719266276.4 279574820.9 871593914.8 1398472958 1954253055 716986233 783269539.2 1141343172 603182087.9 973330993.8 497456012.5 1332764151 741252856.6 1236418471 869715263.1 509016057.7 798001606.1 462144077.9 639055248.2 1055423399 1067169274 1072954384 1060178390 1067062845 1103008425
Suberic acid 964145832 1932246275 1462727439 1765074575 2781720427 808012659.8 1691171912 2199995483 1662613941 1638772363 1041070311 854453470 1672211972 818504548.1 9361233905 1822206719 1421106824 1278925520 1382591932 704780427.9 804629985.5 2249855257 1662177093 773246804.2 1149433867 682088807.1 1478569096 1326503028 1010868615 2292732838 575522631.8 1026094668 1056526083 1103862086 1052593836 1053903451 1072327737 1054742622
phe-asp 291099272 256077062.8 326174002.1 592971272.9 273573872.1 701764094.7 205242504.3 1277337177 405064814.3 671905156.3 1231395756 2319103779 356948174.2 940990240.6 149067020.1 488829994.1 817377615.8 1686872458 423221604.9 400928369.4 739280598.2 299167105.9 265131111.7 447715564.1 643949168 452860421.6 426155470.3 324418856.2 663885491.8 247181746.2 795967957.9 307574230.6 682234710 705216688.6 692868731.3 686785647.2 696024808.1 699003259.8
UF7990000 1221907540 1399682947 1672111386 1665798633 1520898480 1473503577 1430953463 1926554089 1933986584 1411876253 2267363563 1250919417 2216338192 1169413123 783482903.9 1222049942 1667512584 1066437509 161672240.3 1140143971 994018812.8 1064194071 1331278039 941244534.2 1583783586 1062648742 940431869.5 1206871469 936073747 766123829.4 1658222665 1242605302 1172212701 1196289968 1217935215 1180358111 1223413887 1244064836
Nigakilactone N 514079502.8 398660614.9 765203249.7 279646519.9 941914098.3 335092142.4 1441259035 572606524.1 578435932.7 534596706.5 377695747.7 607287925.6 714426466 255010324.1 247296103.2 346923401.9 426985756.7 1696343935 756931508.1 323782065.5 86842642.24 573788140.8 572212214.4 143715010.2 291646282.8 120766420.5 363512115.1 880436366.1 529180093.1 712668326.5 637636279.7 232495555.2 801679586.5 821479825.7 808906614.5 804799907.9 816483233.4 820548065.7
(E)-3-[4-(Sulfooxy)phenyl]acrylic acid 169074629.2 17443061.1 88003335.3 76621690.94 182959080.1 45093457.56 18028804.26 82891853.95 44547331.47 149200270.7 67678021.29 77884974.51 123997391.2 833234250.4 248251274.5 126750522.2 356872957.7 43442577.3 255069076.7 256299933 217052840.1 119137099.6 124099298.3 302538145.2 29488050.64 284107329.1 416524882.5 157513247.2 438215916.6 297380079.3 2194047493 89038497.72 104038591.2 102897074.2 107114472.3 104473278.3 104878531.5 103911457.2
2-isopropylmaleic acid 579529849.8 541138888.4 500786735.8 531064523.2 298183452 645777536 370012244.1 1045801102 647020540 843373904 502385167.9 544163496.9 310375413.3 463355768.4 1086112486 735815679.6 1192954527 601519247 593056898.8 724815357.5 1107625026 223616860.3 675737356.4 803728726.9 1145089708 352104893.1 652548654.8 560320735.1 568530789.7 490453633.3 359441441.5 1920500701 629189874.5 652775053.4 635415254.4 646366633.3 645314000.4 635003433.6
N-(indol-3-ylacetyl)glutamine 365684484.5 491529133.1 575774779.5 505613905.9 575768582.5 1366417466 506699176.3 700581174.6 689843357.5 861128083.4 2332511653 1974642681 878489752.2 2098529287 90012294.95 493234820.3 402607138.5 1207486648 187604083.4 137384008 664661760.4 134481723.7 481851679.5 579633649.7 487411041 336320210.8 221546493.2 205224500.7 497638496.1 201989102.5 924106673.6 317269384.4 505042657.5 511788230.5 516759244.1 502814284.9 500724333.8 512986212.8
2-Furoic acid 2503546468 1269572142 2215026720 1567147156 2508756348 2723902991 1702844412 1143556105 1340845697 2090855029 1637164681 1121215100 1753357348 2895227242 11169557684 1244603502 1002428457 1829864035 1610831710 1307774039 673828977.8 657355967.2 1150495446 606872467.9 2380363551 2006573401 813682774.4 1182257593 2391578848 1377440096 2213139933 636581741.2 1779575390 1804402750 1485252275 1762239018 1761183535 1853008681
Gentiopicrin 740313658.2 362253222.9 226317855.3 672016130.5 396342103.3 626229409.5 561721689.9 442859829.3 460947583.4 1091734258 190778449.8 308629578.7 248147874 337992867.8 29747466.78 369585563.5 332458439.9 1363529914 666275891.4 1100483374 471002119.5 1853759744 439785612 715273098.2 186508289.7 1234465629 514688880.5 481707627.4 466249711.7 892366063.3 394079203.9 733257542.9 656355513 693232366.6 676255703.3 687511789.6 682009922.9 686310482.6
Trifluoroacetic acid 445431949 821891913.1 602402376.3 369125723.1 461340021.4 477942042.4 2170791072 352617413.6 513667891.7 577884351.1 740353055.4 936201698.4 444777439.6 1283875904 2.22142E+11 2093395411 803012250.9 389246129 513861482.7 992154677 1139297595 965209024.1 326421812.8 1703869593 1127076352 635533835.7 762900966.9 776269671.1 1995499837 771983521.5 481272622.9 553652528 490876528.2 487261122.5 483396644.4 460568460.6 479277542.6 497352896.2
ixoroside 801029126.8 683439092.9 398053245.9 922530392.5 911700852.3 356728061.2 686022130.2 761355092 572322701.5 570072069.6 2121613316 243527410.4 545520048.9 361514671.6 57290128.38 323361972 761460886.5 1474196390 519062780.5 428684414.5 1105353094 321927343.7 699056422.9 574226058.3 1104176798 550240016.7 940115790.4 686474595.8 569786988.6 1113768766 290310377.6 595831438.9 716838950.8 724615186.7 708807154.3 733357545.4 719564550.1 802300967.5
(6R,7R,9Z)-17-Carboxy-7-hydroxy-9-heptadecen-6-yl alpha-L-talopyranosiduronic acid 438851701.8 595746120.8 407832902 537596352.9 267427850.5 265925952.4 411114754 608978390.1 536348285.2 359845238.8 203606155.6 311512329.9 376198755.5 457498231.3 100320231.8 412819271.6 313724141.5 978416368.2 1419672082 264162285.4 92316052.98 814005125.5 874451184.7 27394715.34 209374732.4 858163085.4 683368363.7 674207476.5 126288402.3 314145226.8 300578864.6 245989518 581829683.3 587133459.5 575116932.3 578943558 574206101.5 579991041.9
Pseudouridine 777407466.2 653740407.4 672577119.2 637463090.1 628651825.7 824823730.9 501473904.6 745457840 657503557.9 1085882721 911307171.5 756278579.5 786154328.4 823004859.4 7281425116 415423317.1 1719247819 1483736487 963859147.5 791775683.4 943465949.6 546836375.9 1122356541 1841533273 624384578.2 513095962.5 930103829.1 826560360.9 1254321178 834522501.9 848599133.8 1324605497 714593871 702665443.3 700104826.9 710879974 694201264.9 477416787.4
2-Furoylglycine 540211534.6 1073529402 968422407.4 636529071.8 2510559796 671078379.3 1377868766 698002580.3 1700866330 349450829.4 1254866718 1146445701 937029343.8 933372752.1 2366158439 1185261130 1437899803 304604389 1443059246 775173131 1129770351 1264403435 1368140218 593565269.6 301148007.4 1553594804 778568712.5 915213365.1 829329179.9 1020538675 421642006.3 797660328.4 844017685.2 819097398.4 859832970.3 858662273.4 829910879.2 880901282.2
D-(-)-Glutamine 495788353.4 488751154.2 552544508.4 799875293.9 444287618.1 1019475621 615418273.4 735413828.7 746008296.1 452227467.8 662201519.6 1346180198 666773236.6 892376922.4 1151807700 514378886 1601633269 1486714138 451970364.8 1206865068 940029218 634688573.4 551559815.4 987104433.6 973075541.3 1071663865 628765293.8 732072972 762089537 469748418.3 1153433586 1113479919 876678366.3 867681278.8 853272933.4 851934192.6 865726243.8 848764758.3
Valyl-4-hydroxyproline 441646216.3 49946102.48 73743581.46 243607326.3 949099384.3 65084021.33 1812249247 162043995.4 137008051.7 71983752.45 332778721.5 570253042.7 1508458969 71647916.5 157171491.1 56977168.36 77269578.4 50428120.08 106361781.4 34967351.6 69442432.9 164099276.8 109270259.3 87266155.86 167385348.7 44734669.13 160587673.7 95197988.64 162902119.9 96789835.96 82604514.7 62093262.49 155866609.6 160324234.3 159193588.6 152749490.4 160323758.7 150536924.2
5,6-Dihydroxy-2-naphthalenesulfonic acid 36182455.17 9186050.198 268433354.9 14649978.81 5867973.695 170741881.4 74936549.58 224309951.1 100150609 900293620.3 105126426.6 226863621.8 64029279.13 49642983.15 721916201.8 123571090.8 912834077.3 753528588.7 292004575.4 121048177.4 811680870.7 377701591.5 1134357397 1117643551 86377902.32 667382239.1 306366609.1 613551132.4 126793972.4 274308257.6 613631057 828608740.9 339311000.1 339642918.8 346635732.5 338964359.7 335329839.1 344538996.6
DL-Cerulenin 865848729.8 800708264.5 566110013.3 860649768.2 972445887.5 137506478.8 348113148.9 731240473.3 801742414.6 245051720.6 354026472.7 294035673.2 570744306.9 177941406.1 1505945410 709006035.6 1231538919 1393986396 885875878.1 1313086980 1839417475 924672826.5 592862618.5 1442794342 1240155366 1066547039 1547897177 631378059.6 589484365 1039189019 1953896439 751723034.7 1077476088 1089897184 1073544238 1089959509 1092869552 1102824076
(8Z)-10-(beta-D-Glucopyranosyloxy)-8-decene-4,6-diynoic acid 1026703742 283712572.3 850039818.4 729106424.3 496458890.3 1022838791 592971493.5 602002085.7 734891582.3 1111943966 217507255.4 413998042 335576457.4 338485555.6 41277017.61 496881917.6 406241650 1216008383 1064269993 1465828054 752690346.5 2684868778 492147716.7 1144878761 364282625.9 1082421846 943132794.1 773861269.7 717814603.3 1238662821 422122708.5 1149161493 772466093.1 787321277.9 789703847 782947806.1 764919039.4 796175412.5
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 746658573.4 824529589 714050811.6 410413930.8 552765632.1 410440760.1 530249787.2 419152961.3 600866479.4 488993586.2 793683309.5 559129673.9 652658566.4 307007779.3 1060715416 1160394800 999024418.2 1105661818 386205062.4 449282070 714777305.2 458667124.3 1055688004 953081066.6 566569690.8 454569762.3 351662784.8 695946316.5 279540515.2 591813143.9 422965626.5 306705875.1 503347996.9 518531409.5 509903936.3 496796983.1 503011506.7 504807141.3
4-Hydroxyprolylleucine 143927096.5 1114010628 707340842.6 810919569.1 352685444.6 426736315.8 448290058.1 855671868.4 614673815.8 1329279266 563986289 93182454.41 195630739.2 356746269.1 433396127 563466736 1332312143 638289476.7 501840563.4 168104157.2 576226192.1 267177927.9 663112909.3 224817338.7 2223798895 642787506.9 492802185.5 362169973.7 517114846.6 426886722.2 1608047127 471912446.2 765629193.3 794693808.5 799592029.1 786949551.3 785879204 799232241.3
4-Acetamidobutanoic acid 529773346.7 667138892.1 498118999.2 654126899.2 622504549.9 778247350.9 604761883.9 572824868.8 657644360.4 773277400.4 656793929 618111693.5 935678678.4 742149033.3 4281671819 623342165.4 866687146 1132583349 806297803.2 661558014.2 647195876.9 661587116.9 677996445.5 721416626.1 988936639.6 583797876 533107679.5 618056343 737808558.2 484851571.9 746264067.1 908145036.6 584707097.1 587023562.1 601708367.2 584835186.8 580065640.6 616451183.2
Sulfosalicylic Acid 122909576.8 179153248.2 35218149.64 262318229.7 283141674.7 372332544.8 94609841.62 54029379.55 60643142.99 201896820.5 169804453.1 103265178.6 1527841811 994879144.8 1007712970 88987243.82 99692264.03 36306377.84 890814281.3 1253023766 185859472.8 317765202.8 119929510.8 162531169.7 22294019.82 1261606208 140985414.4 758284880.6 779741411.6 511256854.3 1157623990 207493247.7 272311616.6 287736400.2 277956492.5 273777699.2 278783225.7 292561489.5
2-(3-Methyl-4-morpholinyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one 800014893.8 370581227.9 451259756 420319401.9 364920216.8 162447126 279821413.9 545712979.1 244678773 301561783.4 445811676.7 400599929.1 285143965.3 158621671.1 55700761.03 659499344.2 1240090884 1129587719 738170573.2 1818517459 1539822610 584265626.7 515547322.2 1149378445 1264571140 787035408.9 1313593750 873841955.7 455537861.8 792714423.1 1004589882 1146684985 918946675.4 912775163 948598883.2 913614646.3 933134322.5 930863774.1
N-feruloylglycine 753590767.1 562408464.1 537611057.5 420415642.1 1890150812 1751354527 534176896.8 1227485641 572649205.3 713614467.8 968161549.2 411489162.2 616982029.9 2019359303 150154082.7 1179714402 377231756.1 373775774.7 532706054 402106294.2 615211336.4 850127708.6 926511705.9 3876180820 1065767788 328039979.2 1083880717 328379296.4 438565694 529782227.8 185383554.2 380297435.4 469986264.7 484160022.7 481095397.7 481543371.8 479706980.5 486881466.1
Theogallin 208746466.9 278958866.3 264066612.3 237124578.4 584059007.4 463748887.8 599969921.3 509566163.3 697652910.7 355645413.2 498333414.1 533952482.1 633375615.2 670262670.6 131907464.8 930875464.9 304098456.4 625774205.5 480679507.3 564566452.3 748407881.9 702479206.6 973886657.4 1012034400 621585669.6 328460050.3 725413276.2 709633957.4 657648002.6 575342218.5 292891254.6 644207565.7 400198294 404778772.4 408110429.8 398758807 407940802.8 384908208.9
Sulbactam 1248372532 1653038886 549712347.3 666187881.5 476361609.8 1069055061 273189184.1 191704643.9 546346485 541860805.9 613086938.7 414040648.2 361882716.2 314640278.6 149553392.3 476227787.5 443127678.6 652960611.4 323228038.4 495819034.9 361110515.3 617779750.3 284235115.7 200924050.1 391890978.6 301601112.8 520507747 450251967.9 395933749.5 460602559.2 265111721.7 363343304.5 588352628.1 577403965 572305564.1 572015341.2 575970583 565541954.6
8-Epiiridodial glucoside 315970359.8 291888822.2 403028555.3 418383678.4 1128897785 139506219.4 697118642.3 322438623.5 370464731.5 302490961.3 517226285.7 398297408.8 266931001.7 478661401.6 83414182.98 411101392.6 817777561.6 342833505 513796676.4 247467875.2 583462016.9 816094137.3 495614230.7 1438669646 523385705.5 941277902.3 691116279.6 507479728.6 2026639065 465783840.2 438731795.1 2737742864 535227349.8 550183520.8 542683920.4 536514817.9 540412620.7 542534276.5
Cediranib 716680495.4 1317087500 1245891026 1439275378 1016471542 635816913.7 1016569368 1191481361 1106053223 751289046.9 1256589494 1137263019 668908942 845021632.9 142587162 1103600438 605178746.8 394887652.1 901484604.5 101444024.1 190987952.2 1485894745 1073650334 277965046.4 495545388.2 721800712.6 998189846.5 620804474.9 343179522.4 888914338.4 226574601 471425879.2 786971037.2 788459756.2 787144489.2 758743734.2 779273569.5 797541926
[3-(Hydroxymethyl)-3-methyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl hexopyranoside 95740931.84 122223650.4 174596030.6 73560243.41 1430051276 200946864.1 986442470 321654808.7 65273807.86 478605629.5 1558585262 178005258.3 336269218.3 276632043.9 46061777.68 88131701.63 81009161.6 521755919.4 294322455.8 470965958.2 1292512445 345851013 234601179.8 820344773.8 99791302.05 503100421.3 166024064.2 183648847 701511435 439799655.4 198862230.6 330057220 351671934.1 344708197.4 350709303.5 346059412.5 355431741 357278196
2-(4-Hydroxy-3-methoxyphenyl)-7-methoxy-4-oxo-4H-chromen-5-yl (2xi)-5-ethyl-beta-D-threo-pentopyranoside 54010106.37 29616250.76 3649964.29 699499073.1 49453512.22 512707443.4 1050881949 15958151.47 376496378.9 126375109.2 301265734.1 1244686541 1137265637 249101988.9 223020941.8 467815863.9 950941654.3 2127869.085 104304172.8 661140033.1 16830238.17 35555401.02 1159326863 222487723.9 2580002.976 908102536.8 1888441.231 936775537.1 357187640.1 3231808.107 152129798 1066203188 297136769.9 298960320.4 294736570 293502771 293023905.1 298124396.7
N-[2-(4-Amino-5,8-difluoro-1,2-dihydro-2-quinazolinyl)ethyl]-3-furamide 606856292.5 831427698.5 698706994.8 1106791055 731225534.3 509299264.9 677622656.9 1055253354 640916051.3 998561339.6 893536859 440947361.6 624818283 873965933 296476895.3 301899113.5 792513937.5 870256055.3 899877925.6 944113691.8 935796564.4 877646647.3 915178805.5 361427732.6 980967524.2 1124259490 622112496.9 401508258.1 868411190.4 470574694.6 1590865062 417644975.6 725113227.6 739363201.4 726191472.3 727178057.2 730718748.4 766669370.9
Methyl 5-hydroperoxy-5-{5'-[(1E,3E)-1,3-nonadien-1-yl]-3,3'-bi-1,2-dioxol-5-yl}pentanoate 932941992.2 512383452.5 649112305.1 325196152.7 1372046489 648851863.7 1123813312 440836939.3 521415920.6 931442741.5 666975383.2 767257440.5 877723214.8 512674480.5 91642308.46 396445504.4 463056763.4 1099089072 679541438.7 733419283.1 230052130.7 505421191.1 450653457.3 151598898.2 286023677.2 428431303.5 401351647.9 745281912.7 429840557.3 812653289.6 1077955959 187544578.2 724232916.7 737545686.7 736381826.7 723408351.1 729449961.7 738922750.6
(1S,4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl alpha-L-gulopyranosiduronic acid 195705889.5 444706328.4 528449064.9 347260497.5 289582668.9 58392520.01 511138875.6 491266665.1 509627133 295747112 243228962 223431154.6 335583426.9 93821825.19 55636572.09 122745992.1 236796875.5 1420279034 282476943.5 119400379.3 82447441.69 529170532.2 919356785 106052631.6 280664236.4 129745914.1 471659481.8 311505525.9 258832114.5 653276532.6 50661357.79 197465825.4 328248360.8 328871850.6 299883700.2 323317984.1 329683852.8 327253055.1
5-aminosalicyluric acid 781947553.6 576181348.6 289649049.9 518399308.4 415449412.3 216601601.2 921187126.4 657545133.3 837606695.5 951070433.1 853995256.2 1630090277 1276300813 106286934.1 43901694.86 129062108.2 362982239.8 47350031.24 363067903.5 503646167.8 398063986.4 468029662.4 303357649.3 159470987.3 142935538.9 464489947.5 318800607.2 1273159831 202310922.3 279579690.6 849793252.3 391353482.8 392144085.9 393448804.1 400493621.1 397420576.1 396035574.5 409786096.9
4-(4-Phenyl-1-buten-2-yl)phenyl hydrogen sulfate 446372832.7 742481025.2 951492079.3 744831178.8 1654856440 701495350.7 744044293.7 741596466 823321233.5 440211767.1 560954865.5 586338672.3 495762974.4 1264796697 115286652.2 728204558.2 483242652.4 643531648.8 678646343.9 435301967.5 532623972.9 1172612136 664378247.1 341610261.7 210171093.7 625843124.7 411404849.2 367744599.7 467077219.3 904802062.2 367523730.5 452855810.2 665228910.2 666854641.9 667814296.6 665100631.2 662125795.2 686236499.5
3-Hydroxysebacic acid 706542370.8 687848969.1 789473749.9 323568996.4 265437003.4 104171672.5 239030193.8 1403576956 299183022 690145709.7 539823043.5 181025792.5 132632854.8 421839497.3 350388026 482992229.6 447068862.1 252490926.3 369966227 982654978.7 500778807.6 342075491.1 565506719.5 297984318.2 1506583349 387648736.6 592939702.6 276767797 450077025.7 497176080.1 220312242.6 963491082.8 311556654.5 318041104.1 309035510.7 307509802.9 314465806.6 300631674.8
3,5-Dimethoxy-4-(sulfooxy)benzoic acid 182563194.2 255590255 220987207.3 151035314.1 551853560.2 148244072.5 169117731.1 63131085.04 106918354.1 246271605 280218720.1 159072690.3 226762010.9 178737269.3 36630355.78 378040127.3 198226133.7 228805182.9 745733205.4 150381560.4 128601569.8 222915029 679130065.5 114522572.7 203690148.6 245798077.1 184449380.2 150681687.8 329128834.8 534587353.5 138331377.5 70804657.87 232722970.2 239201739.8 235712650.8 230658697 233586496 234876029
6-Methoxy-2-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside 1104057660 393371333.6 549765218.1 440748390.5 298327510.5 684748658.5 818389618.7 214346441 546563443.8 503728626.1 179125929 343807129.1 588902343.9 248650100.3 123478743.6 776586573.3 95615091.05 396319789 180934805.4 378119563.1 219201872.5 1835759700 180922006.7 529131690.2 62491768.8 459307378.9 199381422 266667280.2 264969820.8 564733504.1 44298217.05 129416455.7 299009949.6 299546775 298620032.2 296388793.2 292426764.8 303696093.6
porphobilinogen 510455957.8 589199295.5 352542252.6 426898343.8 550776807.4 556153783.3 407264092.7 461838688.5 435339700 490932033.6 954573812.4 540102114.8 585846678 638622031.9 428349231.5 567679824.4 833902738.5 113313765.7 731411436.1 331326809.1 498512728.7 520394052.7 1003595250 472189332.2 618740243 475899945.4 529278982.8 559979062.6 589959926.2 463129891 578310946 719671617 305805773.1 307569403.4 304963280.2 297587214.6 304056643.6 293869080.8
12-O-β-D-Glucopyranosyloxyjasmonic acid 840717903.9 1150620174 1368222935 1006060250 1353201925 999768599.2 1391718040 644677618.8 1311222771 699801618.6 1388295637 1324942834 814109205 1417362637 38947320.39 1039244617 489901730.9 375523161.9 1034152227 464605892.7 390256610.2 867404146.7 907368498.4 513486048.7 814101522 350892483.3 842494897.1 801145392.1 824887721.6 913236049.8 491358280.6 566595002.3 708759088.1 739770391.2 726141834.1 716292060.1 724351628.7 735693892.4
Gluconic acid 656974172.7 506196958.5 450774835.8 554368751.4 608911557.5 1277135055 890133697.2 499221606.7 368967548.6 686433136.1 1214743403 1183459072 281002511 1625467988 817060910.4 1688475247 263793894.2 225024659 219450662.5 833045884.6 890380514.5 817339060.4 333497954.6 595660223.1 763262456.4 519426397.4 994088418.2 886239782.7 1034191228 695840142 256752650.1 2342949751 426381250.1 438865724.8 427226853.2 427575541.9 425495600.3 439165544.1
O-Sulfotyrosine 396116167.4 210289318.5 334436946.7 459325357.9 174307271.2 226596166.2 85739468.62 231703128.2 200591346.2 148415917.1 416426263.8 324524639.8 237937640.9 205607497.6 186900192.5 229476384.6 720503615.5 166356552 545470422 308502544.6 349712217.7 335363954.6 951092345.4 536108461.9 271975340.8 128000105.3 280195850.1 696387356 188469790.8 447693130.6 86518344.25 399837843.8 445143941.8 429532985.3 413693978 422251322.5 433343504.2 411897521.2
D-PANTOTHENIC ACID 638349807 312208920.1 553434804.3 400672054.1 614505908.4 865929655.7 275295696.9 578143553.6 721284442.6 1264882466 1210661074 1023461990 516177652.2 931914342.9 1999409501 788571937.1 1104547754 620179427.3 626427332.5 255661886.1 769913211.8 237439159.1 925073463.6 615498563.1 1042727604 725055245.6 775175431.7 409093461.2 1443143228 577443756.9 893127994 657555605.3 403499522.8 414419317.3 416360357 410441815.5 418273613.8 411816507
Dihyroxy-1H-indole glucuronide I 68588877.14 100438191.6 191853228.6 954329529.8 860768378 1182286640 413222614.2 752783337.8 284895757.5 99067503.45 507817106.1 711851160.3 347464386.2 437728017.7 312840244.6 1083505908 706911261.2 17524484.75 328899480 979092723.6 280755212.8 172632766 117005587.5 525330370.8 142081538.3 1303760466 176832743.5 592842469.6 894597270.7 118306826.6 620838708 535277716.4 385413401.8 392228514 385630570.4 381788277.9 385650422.4 384939898
(25S)-11alpha,20,26-trihydroxyecdysone 632257446.7 603280425 749676951.4 966195391 616729153 627419436.3 1189598229 963688491.6 812318633 217006398.6 857393904 897800114.3 1240606600 637386560.7 5395416368 1157840676 826753422.1 314232525.4 212174100.7 392631900 837004772.4 187249842.1 375423024.5 614283043 1001197474 831582177.5 492017211.8 467146418.5 1108609088 358350186.9 488176854.9 621094228 598107615 606622340.4 606020595.3 587746675.9 605612486.5 600970894.9
4-(2-Carboxyethyl)-2-methoxyphenyl beta-D-glucopyranosiduronic acid 172168643.2 122528954.2 322769020.3 70990909.24 438615576.5 2025974287 56237515.43 187657877.1 76260713.13 187920449.1 280744433.9 121366983.9 79952177.4 361394348.3 196449734.8 202853276.8 115941699.8 95053218.19 286713074.4 72920480.4 308725008.3 424913142.7 439880447.4 588686185.4 372603968.2 74244921.63 515914418.6 185814001.4 74626554.46 259088112.8 70595353.81 119865433.9 144802661.5 147664770.1 153594540.7 151902612.6 148446878 150203885.6
(4R,5S,9S,10R,12S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecan-10-ol 347596151.3 495712077.1 789133055.9 294538548.1 445640747.2 190336500.2 456058992 423198084.2 465654309 312625577.3 237757014.8 677030017.4 658002781.5 124453074.8 63570048.84 383843284.4 274550967.5 1035500477 459787031 285352412.1 87399353.81 699619820 436712444.9 124431206.6 199063078.1 247203985 620474386.7 555958112.1 270545846.6 735393876 257382164.7 181090376.4 486097356 491160354.5 503560052.4 494017677.4 489438017.4 513779898.9
5-[5-(2-Carboxyethyl)-3,4-dimethyl-2-furyl]pentanoic acid 1721735479 1114314281 944898181.2 815412589.5 1145054149 355267271.6 843913134.8 746390179.9 923193854.5 301449521.6 671733352.6 590880439.8 921335212.9 348718328.9 57491224238 1414303054 864198499.7 580395280.6 944834256.6 313024692.2 175078321 261574215.4 551118388.5 242401057 652104368.5 301070181.5 931997268.2 459192171.1 1198477004 348027548.4 906760736.8 362886765.1 720315310.1 736567032.5 734285467.5 719465051.8 728994992 728496026.2
Methyl O-sulfo-L-tyrosinate 570096489.5 1406729033 544095500.5 1259337836 398278613.2 987777546.8 377444274.2 291688423.3 797144834.4 671533437.8 809059978.7 261030271.5 771106534.7 132603118.1 45766539.48 409481484.7 763155719.5 493360611.4 680853376.3 258894289.1 231815746.8 393131537.2 506962529.4 198495409.2 284127778.4 258993667.9 320287828.1 221462572.6 244922898.5 214057631.3 200311516.7 322164550.8 560970222.6 572478036.8 564941614.5 561834719.8 571668640.6 594642874.7
N-(3-Hydroxy-4-methoxybenzoyl)glycine 366913835.7 650458521.9 325860895.1 348159548.6 504854741.8 553318291.4 525066699.5 1090380429 1150028088 242234301.2 788552620.5 169531498.4 740989200.3 426527586.3 77552277.12 430639367 85740327.34 377195627.7 206547715.3 258663615.7 338515729.1 700605998.4 207459695.1 921699026.7 332547412.3 151062416.6 468355990.2 386677726.9 234912185.6 276603919.5 41074537.6 247070675.1 265668545 271249917.6 268899743.5 263812372.5 272268594.9 253645625.8
4,7-Dioxooctanoic acid 495358764.7 591079095.4 415339237.6 633955155.9 376816509.1 385136416.3 327936930.8 776832383.2 335695897.6 693368644.3 246258145 353910909.1 274602362.6 295824876.6 2496094734 583242315.1 919036377.1 837547330.9 420055044.5 492308137.2 486380094.3 332319184.8 498686262.1 401057646.3 730803226.3 423800507.4 451269870.7 355862425.6 317386798.6 321147073 446987701.9 598965451 546218987.9 566518972.7 574330282.9 570857034.9 537222089.2 564611918.3
Pyrogallol-2-O-glucuronide 347659744.6 527989606.2 481462041.7 130797770.8 764620876.3 395139585.7 645957846.9 390921565.3 568051318.1 261050149.6 301826142.7 466518660.1 669954048.9 402969679.4 56260061.24 250595743.3 263724272.9 375690852 348019709.1 714685065.7 252829331.4 271870110.1 631373680.8 212383585 201984424.7 1020158825 582389002.8 467260693.4 342506466.2 349035335.9 52544040.85 124310398.8 461876058.5 469062314.9 466144326.2 463800449.8 474071563.9 475833846.2
(5-Oxo-2-sulfo-2,5-dihydro-2-furanyl)acetic acid 178407806.5 247910475.8 305336943.8 289172349.1 665738051.9 299221467.5 852471527.4 257437723.9 260773836 186185338.2 343409093.2 336825652.3 562896231.5 181797327.5 34561591.97 503441428.9 338086901.8 317341901.1 457915558.3 167701716.7 170867808.6 350467746.9 529595328.9 122861774.5 125880088.6 361165920.2 140455154.1 231274538.8 140814779 229844189.7 102907797.1 189444203.9 241958978.5 253089826 254588304.3 245858547.3 254380409.8 277001724.3
9-Methyluric acid 16428400.99 198602847.7 4295172.977 20416077.89 170961209.6 331475423.9 1129862551 646235093.2 576569079.6 143196437.5 81636765.75 981509553.5 1051749242 251678156.8 277470581.4 65571965.25 89710714.41 312539304.4 561007734.7 646034653.1 932712251.6 366273547.3 92942252.55 270452199 937623782.8 671735341.3 701392302 139226842 222066214.1 1152647897 137890760.2 195765279.8 197839807.9 205735370.9 194014450.5 199856954.7 198472520.8 199031768.4
salicyluric beta-D-glucuronide 112771314.4 186591741.4 119859456 284170382.7 223406686.4 136314181.6 459437085.6 1091462516 150835705.5 344954712.7 82576280.88 56917903.93 180152146.1 57430307.85 21492090682 94716476.77 76800831.93 180623068.3 276872240.6 255802641 73737036.64 187071191.2 195339886 139067584.9 174760467.4 203195969.2 152417128 278411191.2 249777605.5 390046390.8 241609053.3 118957069 170829541.6 174283881.1 169689038.5 166030804.4 170251617.6 163563294.4
N-[(3beta,7beta)-3,7-Dihydroxy-24-oxochol-5-en-24-yl]glycine 216284373.4 54135189.19 24163996.86 146142978.6 6591865.629 1124253527 331990910.6 57944538.85 282905528 126348704.9 182355381 397813424.8 995354424.9 569532905.7 547010994.8 560407638.5 89004465.14 1797548.52 85893358.48 594966309.7 10703752.54 148334845.5 75161930.02 210268367.6 19657962.35 256877484.1 1668473.264 204919743.9 103789625.3 80657822.27 293819666.7 163849398.1 76601385.16 81415277.61 78624704.08 78328181.58 78156807.79 80145169.01
Paeonolide 848909756 797164668.8 500703865.9 656413085.1 580136204 456445249.7 496899641.9 738208278.7 562333821.2 790299776.1 542214115.9 387349400.1 421165366.4 406305743.3 958097342.4 515984810 623121463.6 783631251.3 563471382.2 912049248.6 1244639915 401624378.1 487917469.1 575173022.4 849443844.7 845197288.2 747296720.3 335705403.3 408054232.3 368668689.4 545634654.9 611521418.6 663250749.8 676742359.4 689408241.5 664787431.4 667499157.4 692645204.1
Aniracetam 236359913.5 57747865.76 185470502.9 211430928.7 291368455.9 254070029.7 279522095.5 131705214.1 362301918 384141852.5 1175876435 76670161.81 845681683.2 205406166.3 25787802.2 165013044 29463100.59 260070173.8 146085211.9 286229782.3 132337414.9 422236289.5 43752730.82 203530549.8 41280652.15 314717582.3 76090039.63 79418224.29 117346731.4 160215747.9 126810477.5 100199660.5 133758322.6 144464788.2 138479014.4 141081606.5 143953272.8 143967776.8
3-[(Z)-(2-Hydroxy-2-methyl-5-oxo-3-cyclopenten-1-ylidene)methyl]-2-methylene-6-oxoheptanoic acid 233036389.9 306748259.9 337620808.8 178514851.4 356496820.5 139301240.3 212548809.2 350166806 244955229.5 434726694.7 95967638.51 391913967.8 267725270.1 231587778.9 390975329.8 211498843.3 360247321.3 663909625.8 380150970.8 345228264.6 143295139.9 521010006 426580410.5 210387233.4 323797120.7 277715619.5 545585166.4 567293579.8 512538215.5 687247517.9 356333214 367392857.7 329836709.7 337174433.6 347598974.9 339364012.7 340579633.5 351207135.3
Ethyl {2-[(2E)-5-(hexopyranosyloxy)-2-penten-1-yl]-3-oxocyclopentyl}acetate 265485745.4 341466801.6 278790121.9 434820625 485601845.2 259692678.3 277916188.1 409134766.8 329503989.9 362463029.6 396958068.2 387205326.8 292664495.1 485805182.7 451851507.1 435113285.9 286856165.2 759816279.4 382161526.1 330427300.7 246207586.4 470749277.8 507880078.2 157220998.1 320953090.1 320460973.8 315723027.3 277901082 308805381.9 277458831.5 222991278.4 310850636.3 359148265.9 337569185.5 329242460.7 322694620 354511306.9 327795843.8
3-[3-Methoxy-4-(sulfooxy)phenyl]-2-oxiranecarboxylic acid 114659650.9 85576139.7 212452388.6 189113686.8 177081332.8 413078681.4 237492354.6 109274172.1 207882139.8 338304499.2 105428064.8 153780971.5 73125907.6 91005115.37 33777590.93 393468658.2 159535008.1 675219969 128505485.5 274887382 84627529.19 166348208.2 182793544.8 109766471.8 54849555.71 153726013.4 74569469.17 92650268.66 37958770.72 133932536.6 59165531.94 68625811.47 210391066.2 207825795 216773016.5 210189866 211336652.2 215567875
5-(3,4-Dihydroxyphenyl)-4-hydroxypentanoyl hydrogen sulfate 111991884.3 18688376.57 27532379.34 41005346.11 21283752.68 26653448.43 838141143.4 37267767.95 46126708.21 75730280.25 78140308.78 93291119.15 368127508.2 164863687.3 400381309.6 732460345.5 278740741.6 46600248.26 209543222.3 101677725.4 271573416 152995377.9 199893579.1 191661899.3 108536489.1 45727784.62 261035962.4 118346996.6 83144851.31 121455523.9 231012945.2 42753073.83 100605062.1 104787551.1 103491442.7 98716439.48 105604571.1 104458025.5
N-[(2S)-2-Hydroxypropanoyl]methionine 276034156.6 88295843.36 764531721.4 208538079.7 766934299.6 661646795.8 867840763.5 577812712.9 734667385.2 359948267.1 194592331.7 465507073.9 867669739.2 861251155.2 117944049.8 266029054.6 553272062.6 723765852.6 540126136.6 342706061.8 411856709.8 224729269.9 65145577.58 43237107.5 22325629.65 307352493.9 69427122.79 149067172.3 5100209.378 141011489.8 499526387.8 105386632.4 429664066.3 446195937.4 446395210.4 437654978.3 432034932.6 456315517.2
MW5143500 558747397.5 357723883.6 214270564.6 564406723.5 746220008.7 279028298.5 255519716.8 645853041.7 481446395.5 571983003.5 1075527604 562568816.8 487958080.3 1799986634 12838374790 292590312.2 393190396.3 791530819.7 553779830.7 439597050.7 1149693614 328870478.4 471371374.9 1770184876 412665650.3 333305869.5 1046996662 205608347.4 619358955 574628584.2 924989891 793275059.3 335152608 332485249.8 340960864.3 337553497.7 340301234.3 349766177.5
12-hydroxyjasmonic acid 424667761.9 462357205.5 449953506.4 584960402.8 496610219.8 300523514.7 359923758.9 624473539 513986017.3 100262353.9 445786860 753792918.7 474956738.1 447220248.9 2987301041 999516090.2 789940578.4 328657145.6 372237508.7 308957810.4 321442976.5 461722129.3 496807981.6 759036874.4 743035307.2 323267864.9 757072363.4 889512051.9 313735729.4 569297983.9 598552634 382005559.3 389005867.9 385149032.4 384002082.2 384815224.4 387177436.4 386324979.2
N-[2-Hydroxy-4-(sulfooxy)phenyl]acetamide 138886124.7 117477591.5 101408585.4 125619461.6 111972821.8 90862560.25 19716300.21 53595646.33 66034232.01 48865960.98 129947199.8 105073979.1 95849802.05 55778262.67 274017474.5 107689529.5 683858157.7 204227543.3 609944134.4 129984135.3 231407756.6 476482266.8 748454485.6 486165876.6 108173647.9 63106821.59 472430785.4 722947486 238190284.9 491663948.6 138428742.6 240921492.5 246055004.6 250303144.9 252380118.5 245738820.9 254186271.9 258845222.3
2-hydroxysebacic acid 848798355.4 739685454.7 568555497.8 827279840.6 524660929.5 530738492.7 337688431.6 1053338954 469024145.9 480835939.9 878371024.9 569665895.7 477164408.2 343582381.5 639483209.8 379193630.1 539624086.8 536128730.9 433579543.4 450881942.7 734245245.8 475688593.6 660714253.5 185436296.4 629109826 312527161.4 627607529.3 339692730.4 259917200.5 636275265.5 214063628.6 269372624.6 501294493.1 507474379.2 517680807.5 500347989.1 511558547.2 520473510.1
(3aS,5aS,9R,10aS)-8,9-Dihydroxy-9-(2-methyl-2-propanyl)dihydro-9H-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione 74253575.97 7399968.15 153816886.3 99750194.13 147755976.2 124692679.8 105798921.1 159505712.3 85527396.07 48390094.67 70812593.92 185280331.5 131764049.9 177819633 26206659.62 69064181.41 582130514.5 281870094.7 339732549 280126470.4 514738737.6 344586024.7 535279961.3 1261900207 246687152.7 488416275.1 625996743.2 562861879.2 646497434.2 445410156.7 209268892.1 1727394239 260700336.6 268593532.6 262974044.5 265302258 260498483.4 268181138.1
Octanoyl-β-D-glucuronide 318495431.8 261866777.6 368644048.6 223043137.9 89362547.71 111771063 455894295.7 975159693.1 246212900.7 268394556.5 425960484.4 248822241 445022375.7 95476587.35 46688905.61 1094258796 90055767.24 122684672.4 272600133.7 179552055.7 125059195.6 72221493.78 184520817.7 94566194.94 143311157.7 101220126.7 55313919.82 35177222.32 175676142.8 65624641.69 116244978.6 255238126.1 178617368.3 181739750.7 178727478.2 174269612.6 177824729 183896242.1
N-Acetyl-Trp-OH 563166362.4 445726320.4 517571929.2 842621734.9 131443412.5 276532936.3 380062123.3 285362956.3 493068937.6 205417998 412302507.7 290364063.3 363609109.7 390424738.4 191687473.3 184143748.1 155959703.1 42080353.37 87651840.3 228185504.4 222223374.8 240706479.9 77987391.34 581366567.7 72258330.02 154616867 360249282.6 158927873.2 138569350.4 93166225.33 65768809.97 164160864.2 275030282.6 289791532.2 283742200.1 281082563.3 280079928.7 283931744.4
Secologanate 124837683 141816771.7 151901421.4 212787960.8 233113729.2 155090819.1 174186594.8 172092332.6 95645461.98 126553659.2 194454760.1 141860008.5 394903529.4 273109981.6 149080734.6 390367369 167666900.1 669941653.7 116319800.9 867898315.2 175986211.7 247504660.9 140098634.8 237675533.4 48025451.22 625790290.7 207194936.6 144380997.5 209698173.1 140383835.4 99819042.77 190409287.7 295914827 292579055.6 296751162.5 290811005.7 291587343 302476925.9
2-C-methylerythritol 4-phosphate 136054451.8 227054980.3 102584992.9 134573049.5 386155406.7 177711360.2 167715415.2 105192998.4 193568356 197900086.2 138485999.1 148094183.2 125216712.3 282464020.8 1.02247E+11 98071044.16 103906439 100421357.6 77743384.15 113212136.6 192409413 195878333.7 163633779.8 200885084.7 102370851.2 114449957.7 109948874.7 126178606.6 170799264.4 173875224.8 74561673.09 227177370.1 136454484.6 133399563.2 134365061.5 136131298.2 128114760.9 132380969.6
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid 606736885.1 748718585.3 428763777.3 455219767.7 426100604.7 435755001.2 435417942.1 629494631.9 718910126.3 576845201.5 333539635.5 291999408.9 328099056.1 365685726.8 1519566083 547952471 688459101 412037253.7 389898396.9 375097103.7 556648010.3 608106949.7 414907648.2 388169892.8 983593751.8 284058547.5 485602042.4 308622766.3 183208932.6 700018134.4 501766884.1 415111862.1 441855406.4 417689508.6 426953684.7 427161709 414296598.2 437986865.8
Glucozaluzanin C 315451812.8 299344894.2 459929986 197766175.2 562902471.7 238402819.4 613958829.3 502799845.1 298618847.1 278656592.2 236726208.9 438275605.5 562567547 275066123.5 71412526.93 299704069.2 213454841.6 673372205.4 458264780.1 155748390.6 5377332.267 658207596 366042885.4 161761363 296189820.3 85029883.77 419864093.2 602759043.8 450434755.2 517486426.9 232866061.1 198145173.4 423071138.8 382596857.5 397928652.1 386271326.4 394195566.5 398171008.7
(3S)-3-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-6-carbamimidamido-2-oxohexyl 2,6-dimethylbenzoate 286586143.9 106939061.9 146612740.1 239108923.4 207380537.8 521588407.5 107570293 2079438.969 390566165 274267275.4 54474680.9 157382724.4 2060143.544 523191820.9 193016096.5 331519068.8 525078451.6 250680555.7 300729950 281855687.2 272162099.4 123429171.1 271357259.8 243226184.4 681705237.9 261489412.5 223561503 240311225.6 2462750.282 372658491.3 233929028.9 391697492.3 228334790.6 222929539.5 227621471.2 221290057.3 223162319.8 225213831.9
3,4-Dihydroxyphenylglycol O-sulfate 509659947 563071222.2 296858566.7 257749913.8 210256622.6 235535462.9 108797725.9 224519685.9 198191557.4 172321442.9 498119605.6 300070420.3 291350500.1 177775863.2 43046335.14 226075874.8 552547870.7 229194388.1 515267494.1 170329548.3 364859089.8 216113030.1 533351950.2 425904131.8 211590622.1 208945139.5 322463728.1 559152474.9 223228204.7 323211124.3 251985420.7 212461341.9 281408055.7 290309005.8 289918078.1 284172411.6 286527869.8 291945777.7
YK6000000 419484971.3 333970183.3 384376575.1 501404984.4 297068577.8 225644058.1 160134726.8 620115433.7 532611289.3 387498958.2 117201087.1 315047384 134138669.7 196654813.4 271720153.1 314316103.4 190209628.9 296442230.3 363719264.6 354579733.2 572894273.4 372970524.2 650359393.9 280850532.8 280172101.3 236003146.5 590343290.4 612468907.2 172203726.8 631918901.1 145116170.9 484167222.9 391904031.5 406689371 392039840.9 398026299.3 396006979.4 418495898.9
Xanthosine 377997267.1 313889055.8 345873541.5 287618252.6 240342831 350456832.4 562640674.9 421280264.3 377466631.4 1086603816 560288882 288948587.3 557152713.2 499853413.6 335613235 336779551 454536403.8 121788116.4 299190964.8 267337863.2 238956270 149369453.8 311958125.7 301799981.9 455426729.7 405381442.1 319055157.4 279511504.6 308458803.9 232723864.8 425970049.5 293406511.8 314406662.8 318334953.1 323074224.2 313636399 316083874.8 323054992.4
4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-hydroxy-3-methylbutanoate 427433719.4 297199255.9 255614528.8 506299394.1 182152647.2 325698617.1 237561990.9 214297439.7 299020431 174253308 406709848.3 444671511.8 390775913.8 600631655.6 1772698915 352067213.5 698669913.1 298638645.5 380790755.6 684015569.8 319780491.2 326909224.3 519248851.1 917430756.7 646278122 463010894.1 649724388.8 769563863.4 527016053.3 184779175.7 529801440.5 841204637.9 416269141.4 421275695.6 423729127.5 414651500.6 420128923 424199121.2
4-[(E)-2-Carboxyvinyl]-2-methoxyphenyl beta-D-glucopyranosiduronic acid 161084025.5 443303167.4 481479720.9 204589723.4 368109308.1 421810176.3 241549478 301341325.3 325469282.1 281979904.2 637914892.8 504232206.8 147440935.3 477815773.8 121503343.3 441471576.4 132853401.6 321862686.5 437993159.9 424515540.2 450725734.9 509917443.2 639075215.8 330552977 425937275.3 219034252.4 457527764.6 368502714.3 340034809.5 397582532.1 121016403.3 529429025.6 320079241 326591164.1 325892507.1 323160934.4 323042567.7 325210988.6
N-[(3S)-2-Oxotetrahydro-3-furanyl]pentanamide 90801637.16 290909304.2 857616691.8 337914988.8 152562188.4 689498136.1 261409141.7 98905415.69 320436728.6 325459124.2 158890883.5 67062630.84 78731232.42 1731984313 2967446795 114290723.4 14695286.8 58464913.79 338764761.4 299472101.1 79274791.53 695981602 103671924.4 246117497.4 63704963.75 241754143.8 185339480 114400336.6 197302572.9 197653691.3 25564932.25 48310026.99 201456740.4 199470450.4 207037089.9 198775937.9 207088627.8 205280558.1
Cholic acid glucuronide 81199152.38 792206206.3 264337359.3 49361409.6 33642466.96 257168767.4 92140600.23 66099223.68 155170414.7 481559492 15838586.76 85684391.43 164456813.4 120524779.2 340316021 152481590.8 26278220.25 270050994 131623472.8 177255089.7 94071951.88 165184284.7 282852156.4 103432411.1 214438069.3 195299760.3 262392635.4 285051789.5 89873457.82 85151911.2 595185180.3 425413891.6 204313901.7 208490850.4 211400626.1 204374085.5 207988060.6 204917818.4
Tixocortol 81789835.3 156904941.1 75375801.04 120627072.6 106653825 500092615.8 61503638.93 199155592.7 81041522.76 461863514.2 109534109.7 89248162.8 80889569.8 178153886.6 37767502.27 72590825.38 542952111.3 237419250.5 192243537 156011724.3 394699878.4 250475662.8 373458897.9 974013396.1 213213695 361320056.5 538297616 458278831.8 504008701.6 360118406.6 133860748.3 1399438900 263850382.7 256627519.8 247733784 256783110 242903441.7 253182606.9
asn-val 353088678.5 570577433.5 796852585.5 401273205.6 209356364.6 292652110.6 363927804.4 412837620.4 634063675.9 377424292.9 476861316.9 462824095.9 298344061.1 125676521 989628441.5 97833937.6 690999400.5 440127697.5 265060462.6 149323124.7 222610512.7 126702826.7 116757857.3 193152589.6 145462042.3 358074136.9 203146770.6 136442598.4 85918390.55 123000872.2 536738683 240503653.4 435753665 430677721.2 438904328.9 433436422.4 440910844.2 448957923
Traumatic Acid 149806624.5 306081123.3 147982470.3 269632127.1 857662751.9 118782187.2 624481417.1 235201434.5 674776282.4 63070575.53 180890249.3 139590883.6 293333613.5 122315425 3088034195 297269035.1 186872926.1 152720476.3 180566982.2 87731607.35 82967669.95 122429742.1 158126138.5 164495122.5 201593657.1 94200921.23 153371572 115895097.7 70851955.97 108612843.3 111858726.5 91820507.52 227022767.9 238184266.9 248368229.5 242538411.4 241145312.4 250202832.3
N-(3,4-Dihydroxyphenyl)glutamine 194368860.7 501786686.8 331288366.3 584049405.7 488902927.4 187003424.8 419911768.2 391921861 189524120.9 440930322.2 458816649.6 475602396.2 433209110.4 217623764.7 60982421.43 665818313.3 634804824.9 164045141.9 571477302.1 298139987.2 211068728.5 351479648.9 493725190.7 218773201 273037919.9 490188934.5 357831380.2 329958537.7 240959969.7 323498564.6 359549721 253191470.4 219574351.9 221770570.3 217269103.7 216583110.1 221518743.6 219708857.2
2-Methyl-2-propanyl {4-oxo-4-[(3-oxopropyl)amino]butyl}carbamate 214636424.5 414917479.3 344049638.8 427766459 84411263.21 162660684.4 124333017.7 477521520.3 185738981.3 389955228.5 285903207.7 142711333.1 95680545.33 65361476.6 96172572.46 174730793 314501786 210718115.9 230124863.9 94535119.52 285714220.2 33564414.14 137955289.5 132332212.2 945941721.3 161519026.5 122924763.8 140367536.4 242746383.1 95074382.55 301351668.8 364387475.3 297820434.1 302973031 301154706 297165261.3 300099704.6 304505144
10-Butyryl-5-hydroxy-8,8-dimethyl-2-oxo-4-propyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl hydrogen sulfate 171720777.9 117760603.5 122470275.3 73468487.21 150858118.1 103453317.7 213118527.9 169076730.9 129796278.3 55624242.97 73282601.88 296907457.1 236600155.1 196269690.8 63047514.9 187622747.6 158423127.9 477678917.4 328047181.5 17972277.27 62974089.31 158306615.6 147736208.6 131802861.3 166239568.5 20592119.13 124770670.6 156051427.5 984256347.7 138012696.1 30239302.2 122861236.8 122013064.7 126458719.1 124403824.4 120419415.6 121901604.5 119452214.8
Methdilazine 187725099.1 722889035.3 172877263.2 230614404.6 355877674.4 1008073497 146644505.9 198042963.9 244790128.1 100550591.5 89384076.29 52317489.4 90470314.95 412996939.1 21742870.44 150361522.8 95399572.7 218025657.2 91600783.27 74947334.35 260563148.6 140938709.2 145173101.7 104450525.3 60565169.73 167266837.8 91821444.79 54398353.84 71942060.26 176554357.9 235261194.9 116283118.5 177304719.8 176750726.2 181071601.4 176689816.6 175620236.2 184448223.8
Succinyladenosine 493086296.4 503346211.3 319247621.9 551812937.5 499148984.1 521910789.3 582967494.6 438989860.9 524029237.2 659926443.3 789307267.4 503504411 456953477.2 685306228.4 592589287.9 349007030.5 411993575.1 420544961.4 349398741 493721344.1 572338549.6 323028907.7 380572249.1 401809422.1 927803516 464644729.8 415688279.3 395838835.2 832814074.6 418338620.6 814040755 491740503.2 397327725.7 408185675.7 411603436.2 399882096.8 396413187.4 411045586.6
Chenodeoxycholic acid 3-sulfate 133441806.9 279074498.3 704954743.9 518636903.7 17805581.28 235599951.5 189445731.5 114701638 232040630.4 193932047.7 164525478.1 119977455 566413155.9 676975480.4 2107086101 532717047.3 537912451.9 229144266.1 270641426.6 148319316.1 14067338.48 69409392.1 95885919.54 326900028.7 20970227.71 702019069.1 189560022.4 165922238.5 118777241 157061228.6 484929933.4 115068683.2 152200228.7 150028965.9 148488243.6 149719334.9 150398036.1 149888162.7
Hinokitiol glucoside 136005406.1 397223957.3 110144947.1 652703797 257852835 172878223.1 346155912.8 270942066.1 195188274.3 249435350.3 49088799.87 71538827.06 140000752.5 66909568.91 33839594.85 240725689.8 246988821.9 202685460.2 248967928.3 363421605.2 92877204.2 935876425.6 105008902 114483509.6 139877063.4 322338780.3 263418255.9 82081814.17 219844579.7 362605560 121254559.7 673075316.7 219021151.2 235818787 222896791.6 225979288.7 224795479.7 221383892.3
1-{4-Amino-5-(4-methylphenyl)-7-[3-(2-propyn-1-ylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-fluoroethanone 87225555.03 44588477.52 82463900.15 29869889.63 160288311.4 26506884.06 160622913.8 89153106.48 67357093.1 126060632.4 42342391.9 58825725.37 176497869 12641600.85 92421309.87 49464352.84 117425230.5 449652921.5 110452792.3 53556906.34 13155426.64 83819631.14 139110846.6 4853482.681 26320593.23 24193234.8 48756489.46 222584800.8 73409158.46 159496452.8 82929280.15 38084006.28 152228904.5 161648589.3 164605619.3 164419585.2 160277623.5 163816341.1
n-Propyl GalIate 296326226.3 142296759.5 52406133.84 146801263.4 409559619.7 422497138 116979206.5 213408588.7 169652245.2 98839739.51 269248292.1 225250896.3 92316853.27 302730741.2 354339533.2 543389104 151555209.7 116068935.2 183177520 77964140.21 306884525.3 415754523.9 450198103.2 1100392019 320031189.8 76081567.33 219032503.2 166819474.8 93137021.94 262090060.5 73389844.86 129241565.4 138089449.7 139801304.7 139454150.7 138369217 140501449.2 146625360.6
ascr#3 522043550.2 551378293.7 211242845.6 640610303.6 371701277 110686015.8 281773395.8 241260988.2 283008845.1 73163580.58 169589659 114619802.5 104038682.2 104687341.2 109364866.2 250155812.6 38819784.65 128144890.5 80807505.1 160734230.4 79680427.9 94528401.83 36588205.44 43866296.99 35485590.71 146552583.8 56229071.02 54217556.72 24999946.95 115912191.9 128313147.9 25804269.38 204109457.3 221802765.4 213413800.6 207670839.1 209825518.3 219177649.7
beta-Syringin 303536656 341553817.9 364149939.5 392881544.7 464651060.9 366942088.7 326319914.4 481167621.2 378021947.6 825622192.3 442005061.2 395154653.6 304049402 466991312.2 119066280 423587266.1 236700049.7 480044907.6 316777070.5 353465388.9 323492032.3 387554719 436066206.6 335780104.1 339480851.5 317306723.9 249093915.5 252176963 256686831.5 335926413.4 338594581 203759513.1 297651607.1 309905851.7 305107824.9 304842683.2 304436989.7 310876269.7
Loganin 229120138.4 415684285.7 294292076.9 376686907.7 223898376.2 504328188.5 255087585 458897927.8 258356966.5 614776266.7 217038437.1 289139649.3 226280419 298495386.9 192544144.5 239330054.5 536766397.7 334347519.2 328447862.6 239808748.4 462724973.1 318596447.4 438913634.5 567863138.5 461180682.6 269041391.3 462457182.7 430977498.4 306077040 443566261.7 299696812.4 769502982.4 369032235.3 362282809.5 385816064.9 361970038 374753130.1 359186307.9
5-Pentylresorcinol 156524503.7 167035453 88220189.6 208651552.5 139445924.9 53990956.61 131482890.5 140020023.6 99709578.61 52444694.6 94346225.76 101675954.4 98430167.83 114771133.5 257564802.4 212780054 429555345.6 267807819 99462643.93 263460596.5 259468173.8 174750659.2 141556084.7 163886672.6 221253929.4 211785116.5 262880473.8 265211894.6 124598413.9 234058204.6 201109240.3 241100133.3 228276148 233528069.2 230244436 232726518.5 233815783.8 229130768.3
Methyl (5Z,9alpha,11alpha,13E,15S)-11,15,18-triacetoxy-9-hydroxyprosta-5,13-dien-1-oate 312050340.3 580529271.2 553165806 332850551.3 148274038.2 265486738.4 401017601.7 301242326 355286854.7 80100851.16 727996875.4 276266732.8 445037906.9 451897249.5 831526309.7 367951673.1 188072934.4 365258092.1 91621268.93 141438572 369041848.4 100987855 272636785.9 326014706.4 635382654.8 438667172.2 206466221.2 259606316.9 736480100.9 210727623.1 293126741.5 228809282.3 280354912.3 289660691.2 281021314.2 279400972.5 283718909 284302123.2
5-(2,3-Dihydroxy-3-methylbutyl)-4-[(3,3-dimethyl-2-oxiranyl)acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)-2-cyclopenten-1-one 167346439.1 659821583.1 364776563 75931548.2 314282010.6 185004510.5 199597484 100572560 264906194.3 214499040.7 104810090.9 101510359 89289804.48 168122870.1 79113435.31 142287471 79146180.28 280842288.2 257688793.2 279218529.7 137679330.3 122227064.8 66431085.89 79368087.9 46601248.31 123653057.7 89152121.33 92963843.11 133448033.9 145996029.8 128041862.8 46215023.1 228844840.8 223678090.6 217326930.3 221205616.8 223511161.7 225095591.1
MUD 373312018 111481543.5 236446398.1 309714062.1 240801631 278430119.3 221844522 172715695.6 236183906.4 407626788.8 269961833.1 161408235.4 130589878.5 112399625.2 17253639.65 225466063.6 30699144.93 408228832.5 269648975.6 526074218.6 173408713 645341665.9 89502635.98 82701625.02 73352709.4 284157501.7 172211209.8 113136591.1 119292076.5 351408553.9 91636864.42 61919802.95 250367490.9 249146046.4 248564348.5 248106400 248619981.5 256553710.2
cladosporacid E 506627297.1 248853080 251252648.6 369381852.7 293114267.6 227519873.8 229665779.9 222995111.5 283751220.4 216950154.8 190335068.9 283359274.3 150253573.9 151636541.7 1461066554 199529460.8 165155944.3 424337540.5 329139913.3 395102783 378931786.9 302879431.8 401371241.1 251189070.6 254917846.2 395477939.5 400302119.8 334538313.1 153856415.6 395965524.5 151904520.6 232590211.7 290337506.1 290458150.1 298190837.7 296411670.9 293310619.1 308452492.6
4-(1-Carboxyethyl)-3-hydroxy-2-(3-methyl-2-buten-1-yl)phenyl hexopyranosiduronic acid 602729366.8 440597002.3 362604294.4 536421957.3 381913651.6 80140046.6 391811445.9 390160696.4 326054394.6 94447166.72 337783260.5 261580700.2 367189827.4 243031495.9 1253923366 505455995.8 369011799.1 347713388.9 221530207.3 590803633.8 796908779.3 372891317.6 312019727.2 552400401.5 372066965.5 510034430.6 455537974.8 351037313.1 479580901.2 298999990.2 723743646.1 436859361.9 410061842.9 404543846.4 402056742.1 402965373.8 398172551.6 409048818.4
N-[3-Carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]glutamic acid 396157728.1 306038377.8 296242497.5 544381818.8 366699558 298045910.3 269003376.7 308629083.3 314616988.7 520751395.6 493264586.2 306070194.5 238495821.3 431405824.9 1434823412 194482792.1 194423505.2 202131121.8 208700653.9 629071668.4 898554935.2 212908775.6 243154319.5 742928767.3 648775265 442548509.5 430601882.4 344391848 1043101119 252919832.8 679337708.9 875926832.6 366442769.1 368145675.3 373496858.2 366132589.5 365505852.7 387554967.1
(2E)-3-(4,5-Dihydroxy-2,3-dimethoxyphenyl)-2-propen-1-yl hydrogen sulfate 199598379 62870801.89 69258778.42 76315543.85 236169727.5 245996681 329094136.9 174921920.3 92427111.83 279395372.9 317601457.6 78465761.72 488861355.4 305773799.8 332061382.6 641101021.5 103233233.5 224709053.1 315118740.6 79592739.75 288263512.2 305716472.2 392351821.3 1531024653 110552199.5 185836422.9 131963518.9 144312184.3 143791978.5 339840322.9 34686436.25 74519951.4 141764370.9 151181837 145577454.5 144721083 153121410.5 146806361.5
Zaleplon 266809787.7 178599069.1 245296083.2 203665994.8 193378893.5 213224848.2 160369499.6 320550658.9 224119172.4 482876354.1 401070296 189466376.2 146695607 234206506.1 49547018.34 252777196 467226089.9 150312478.7 305628681.7 266663823.4 392961018.7 122343461.1 284904156.6 306210928.8 604632940.3 227630536.7 235190955.9 167975593.6 264696307.4 174823727.2 327992768.6 383838478.1 249691956.6 247124511 248313413.1 246981483.1 245295718.7 245302628.7
2-trans,6-trans-farnesyl diphosphate(3-) 157862879.4 150996070.5 463620846.8 42169488.39 254650321.5 388207540.9 95571582.67 176905787.5 449125757.9 407967986.8 149213077 68946854.06 92214797.69 96440628.39 249382349.6 200136720.3 140651395 239343923.2 373653270.7 234501609.4 108038926.9 113793720.3 95970990.1 22153386.23 26063053.76 163437914 74179909.38 291320141.2 91981588.64 185009819.6 27160015.87 35347944.46 181776313.1 194183901.3 191805958.4 192335478.1 189515310 196589502
3-indole carboxylic acid glucuronide 363106094 361157298.1 327175978.8 304558295.3 224637068.7 667021254.8 302456006.7 255843269.1 296965325.9 480243432.1 327554870.9 274157892 146851332.3 796883129.3 80400129.52 305445159.1 97353598.46 451023710.9 243266588.9 414635565.7 570345193.7 200792731.2 245466907.3 398414605.1 673478784.4 319201952.7 285598974.1 219165881.3 399744633.6 292897565.7 672366462.3 333115655.1 309938398.1 320909416.5 314089272.4 313749476.6 312946547.7 319237809
alpha-Ketoglutaric acid 237620456.7 631871746 186839743.3 101674801.5 541356132.4 308196445 330776633.6 215179506 170065588.6 385019366.5 170778519.4 277024023.2 347831700.9 413157982.7 2635806008 59194622.13 154499697 146773107.3 133600018.3 304355265.3 411968645.9 288284049.9 150266225.5 271963238.1 606659148.1 206454387.3 498224188.1 373315890.8 344213894.2 445681936.5 347014419.3 223416338.6 271087767 274820309.8 276292971.1 271739302.7 272963019.6 248347598.7
Tetrahydro-2,5-furan-diacetic acid 125952001.7 99353580.89 174832536.5 128165583 57746790.96 72991041.16 67368837.86 123453342.2 38472747.79 96311011.22 74187950.73 69477186.63 47925778.7 58131196.88 374475240.6 92374676.12 358367026.5 224423822.6 133384923.6 163993450.2 98664510.1 66939947.2 90575347.74 65119971.32 187281302 151017058.7 137193843.6 77470757.4 62975245.72 70489230.22 113013155.2 143686226.7 155453175.3 160500387.6 164100272.3 158259235.9 160670334.2 163951602.8
7-Oxoheptanoic acid 123077447.5 116565680.2 153143809.9 168219962.3 86342572.93 125195431.3 103130235.8 268580163.2 156417016.5 242020420.4 144817573.5 80151507.2 95389479.59 67353165.74 776861239.5 130140275.2 335233467.9 225377998 188595474.8 140998304.7 396249664.1 197302596.4 176588993 226368553.5 231197626.4 201704963.2 234392433.4 169603812.6 325523611.8 217696450 122482977.7 210735065.6 175418279.1 172166833.3 181710034.9 172540457.5 179053884.3 178154724.2
Pro-Hyp 270408347.5 166756916.5 302012663 153645428.5 359645890.8 135424625.6 318117760.8 260568175 295191566.6 265911620.5 384892553.1 381677637.3 415302626.6 373130699.7 551444125 157361423.7 304169658 174319758.2 162452058.5 293429610.3 295550715.7 180815053.6 198050327.3 184209354 186470042.4 276532985.9 186646811.9 211150487.4 887092137.5 181852745.6 372092987.9 202570484.8 189856929.2 190971992 189284950.6 189329699.9 185124538.1 189484209.3
(+)-abscisic acid beta-D-glucopyranosyl ester 189328876.9 200944988.8 246171236.1 105161395.7 297585926.9 100325418.4 422697064.7 176347462.3 176528679.4 165954659 186239936.9 564887812.2 405607989.1 44540997.15 87551689.61 209091656.8 70298706.42 467591235.3 218774905.8 66643657.89 34404599.93 243664935.2 186179465.8 23467225.79 77359314.5 52581558.89 189934289 343100151.6 112721246.2 341828648.8 140361814.9 62347830.76 220793857.4 217665786.3 218827153.6 222547120.3 218107837.7 216998903.4
(2E,4E,6E,9S,10R)-9-(beta-D-Glucopyranosyloxy)-4,10-dimethyl-2,4,6-dodecatrienedioic acid 251907373.9 315228939.7 236651476 252637171.6 259563933.4 174596952.1 208675003.8 236012381.7 262747553 334199384.1 208592801.8 127701673 204059942.1 211399614 246759096.1 186314850.7 265560023.6 314329479.5 430611748.5 447672897.8 212615466.1 266968891.2 228856770.9 259390646.1 367135030.1 203769922.5 187391525 251226530.1 168500116 214768622 377748792.8 215405052.8 321212034.1 318846891 313940015.8 317911389.1 319371563.9 322769217.5
Paucin 221955973.3 260518387.6 143054271.6 235415269 154077052.2 55289275.5 124842009.4 185569052.6 154084691.8 88193483.72 110066167 119842662.9 189027862.4 158695204.8 496780473.8 177550768.8 414555282.1 179481172.6 183369768.7 368707193.6 205469377.2 260456100.3 234092593.1 441784464.9 316897912.8 303619688.6 371356701.6 328634069.4 238723648.1 148551335.1 390335125.1 443334490.9 268683189.4 271605072.5 271469759.3 269444941.2 269949399.2 270417604
tyramine sulfate 85763597.07 56901151.32 149042328.9 50339094.65 83123701.3 93692463.36 55838276.49 375839450.6 86399353.58 40457790.15 408881283.4 42714782.26 60844255.83 118574046.6 132510429.7 109692562.9 121780761.6 338198862.6 141647594.4 204322936.3 346739152.4 70493242.9 73469247.58 55828292.79 25097676.5 153396463.6 68050937.33 35900174.65 84060831.45 65493621.5 119600473.3 59304805.16 110787480.8 107912404.1 105942592.7 107021179.4 109746288.8 111460864.6
(4E)-5-Methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4-(4-pyridinylmethylene)-2,4-dihydro-3H-pyrazol-3-one 285140171.9 164176484.7 143238423.2 142394599.5 93923184.65 226694440.5 77541573.19 126875272 98690291.89 94494531.94 319299634.4 245287833.7 138181331.2 159538489.5 77807496.73 112486734.6 154968899.6 54126042.06 353066845.2 95164195.65 207087003.4 214856937.7 304587801.3 412902823.2 150195605.3 146909348 187274193.1 167986067.4 171950356.5 156652787.3 64934666.87 123672673.8 119437365.3 119826216.8 121801812.6 115057576.3 120648058.8 122084628.7
4-hydroxy-6-(2-oxoheptyl)pyran-2-one 380793877.3 380456409.6 192265954.9 450188334.2 370953003.6 168927948.1 300014920.8 283358131.9 251667223 115956444 263107887.1 213627732.3 234445557.4 220339900.3 436388690.6 431690872.4 434745930.6 396499046.7 212959074.6 356860409.1 336756804.9 239823863.5 247829424.7 241742233.8 267922505.8 320793012.6 300392961.1 316467786.5 169416865.5 320457201.2 297544660.4 222140306.9 281605957.5 291446257.4 279946836.3 286886002.1 288248699.6 290536933.5
Propylparaben 558657587.2 124004303 157645465.1 304162855.4 114021088 102902799.8 423732905.7 87879594.88 207472135.2 63979673.24 70632886.77 97503983.21 245679266.1 37314027.81 8670562484 338491500.3 42037551.89 109821456.6 79291456.43 50891555.85 36028042.85 221293157 49727211.5 44704188.63 17931333.95 89845620.42 39322661.74 47161805.52 103717078 70014559.64 15694479.3 22914790.32 142031728.1 140880609.9 143657924.8 137110490.4 144313666 143846324.7
benzal chloride 440712446.4 246452925.4 188858324.7 249571435.8 291167536.1 489619946.9 149660605.5 76924586.03 129216677.1 308119041.5 263638336 408677817.5 278665453.8 604101878.6 4320013414 87168842.47 260360102.1 287275719.5 294118089.2 404648867.1 744272579.8 430603510.3 317387915.8 702255114.4 361332977.4 384558696.5 230233226.7 442988272 594073658.9 441344315.1 377342953 959500917.6 263006294.3 257818593.2 257935307.7 252597081.5 261898361.4 265739744
Valclavam 299065450 280367125.8 14320225.95 298090943.3 184790028.9 165489827.8 138820066.5 185050013.7 278807817.2 222890292.1 203924975.8 174285257.2 155389611.2 111035558 498700821.7 143569256.1 226725339.8 198392551.9 192391729.8 280565366.9 267751627.3 242155735.1 334588027.2 250296865.1 331920707.9 143330042.5 301981118.3 401635519.3 239046459.2 232817565.2 264999289.6 478348891.2 214774715.1 223626972 217499790.9 216308232.1 217724943.4 219568761.6
3-Hydroxysuberic acid 149555515.4 220271780 243310064.2 310243751.9 268244747 164993752.6 189582152.9 324728836.7 117691755.9 154642508 227467494.8 200433834.2 106159547 234055425 1519593751 46009899.43 251446199 203598210.5 162997347.5 264106026.2 199115600.2 336558361.4 181109717.4 217924584.7 234019368.1 214752942.6 288388475.8 164831421.8 324805881.3 219304123.1 250635242.9 202398477.9 267364662.4 260371836.5 259574262.1 259473479 272160209.4 260396868.3
6-Methoxy-1H-indol-5-yl β-D-glucopyranosiduronic acid 104643448 312461944.4 335142107 196293850.3 477030740 497756581.8 302575962.9 333772693.2 341630460.4 277540549.6 459876087.7 331117433.7 413593121.3 334218532.1 218981937.7 317329814.1 312412131.7 78601484.16 112840151 208919999.8 117071520 215116951.2 161065992.9 194351567.8 529543496.2 268177923.5 261481875.7 383800880.8 249513726.3 116586479.6 226776236.8 459702590.7 196510699.3 200146890 198486257 196613660.7 199413531.5 198951084.6
Filorexant 117868787.8 167081047.6 115637753.4 190170239.6 135537727.5 270517558 207153775.1 195539224.2 115043630.8 274097865.1 260081667.4 150937435.1 173583835.7 254686238.7 64216801.76 171761421.5 337181097.8 265731971 272536469.9 220894070.8 191181732 301835799.2 246085588 305675286.5 342559666.2 131952376.2 284639742.5 360456645.3 197653904.5 205806956.8 289053284.3 268886071.1 242000642.2 241071577.5 237409120 238987852.7 238530929.1 240004901
3,8-Dihydroxy-1,10-dimethoxy-5,5-dimethyl-5a,6-dihydro-5H,7H-[1]benzofuro[3,4-bc]xanthen-7-one 313999131.9 155555839.1 155212128.8 164902071.8 546779403 105400594.9 286951153.2 376673010.5 189450737.2 244084563.2 115990817.3 251620193.1 374193861.1 145838956.8 215625260.5 244684223.9 203565729.3 386578896.4 192236812 117092699.6 110614283.9 185278432.5 223744786.7 187228004.8 238783662.5 111106219.3 88826736.75 159241060.1 160860056.2 243287101.5 98285659.3 91006791.86 248410517 226412432.3 229599388.4 223609837.1 239206168.5 243943813
Glaucarubin 81694763.14 89129671.13 103165071.7 50574702.1 58010645.62 393650917.6 47304696.13 49171815.41 140664584.6 151911582.3 80869452.46 68703719.84 48661383.1 407679972.6 734220262.5 213122666.8 301904100.8 56042552.36 113792632.3 286631871.4 38889450.19 157992334.9 135690865.8 416400546 87238760.85 308575809.4 194410434.8 525774227.3 166388104 52177275.07 225508947 226694470.6 125242915.8 126756062.8 123039416.3 123667360.6 122949758.2 127319216.6
8-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-10-(4'-methoxy-3-biphenylyl)-2,7-oxecanedione 144497869.6 30352015.02 188778531 459591787.2 243488539.1 523966195.2 459217563.8 208312629.4 292706556.1 440754911.7 42543718.56 461095857.5 402711136.3 479461114.7 1368012765 419646442.8 351689259.6 99234084.4 102752551.2 377143870.6 349243678.6 52360297.97 85472807.79 594377526.8 508504206.9 327817035 179395167.1 212178379.2 600539784.9 138894198.6 392937848.3 536865515.1 222972632.3 231130532.2 227697763.4 223695225.5 228887160.7 227122120
(3R)-3-Methyl-4-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}butanal 176471553 461941678 159410387 431584134.6 189640356.5 121086799.4 250545211 230718379.4 138209078.2 61836247.49 189417497.3 280276170.9 181261785.6 231096957.6 111462662.6 291852938 179553414 114361218.9 167594905.3 189699546.8 146939525.2 443474918.6 192134701.6 230800488.5 185651036.1 176989143 412545701.5 248325758.9 237788805.9 261078396.6 198210424.5 193009384.7 233362568.4 214484237.9 217064135.2 231129503.7 236036918.4 208843157.4
Acetaminophen glucuronide 34956986.18 51718701.95 93015423.11 154113538.3 60721390.71 264304212 40159004.89 94370864.23 101694002.7 46077948.07 186864726.6 288584576.7 72390346.58 153857134.4 102076975.2 139308497.7 70008552.41 63163979.12 165280204 156307514.1 116468044.1 214177537.7 379788358.5 508022536.7 120346877.5 141041832.7 176940983 164193242.4 209787856.4 105657237.2 55436033.28 327039111.3 104051950.4 104945041.4 103286710.1 103238693.2 105543154.9 107835669.3
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide 61831607.05 52485882.54 108831895.6 13376356.44 57173001 109896367.2 463092961.8 125557941.3 34539501.31 52220813.96 29991722.35 649154209.5 157327862.2 59259845.97 28528372.01 5516098.464 83573336.67 6226106.661 98405827.19 115551311.3 189883887.6 134751694.3 157193204.5 184504323.9 122169115.2 83157973.45 323023934.6 354500349.7 113343951.1 102374605.5 79665523.45 73251552.68 61510421.34 57123774.08 60480383.4 60172045.29 58154450.18 61391292.27
3-Hydroxydodecanedioic acid 94587799.95 94827773.66 83839949.57 89125726.95 87632414.72 85503558.72 89763078.42 124777745.1 46316735.65 115485181.8 98992502.3 62501369.02 92377324.93 142485284.1 147597272.4 103558524 351169909.5 154534935.3 129861031 143275468 170563010.1 56839127.05 130490731.1 72678444.38 167553026.1 128372297.7 189744231.7 9853315.379 78074622.93 126831324.2 179241767.1 130198594.6 139964352.1 145122595.3 145246851.6 141992960.9 144914024.3 145946237.3
1228222 398034470.6 446077185.7 320404739.6 216476968.2 343208680 269528400.2 386829656.9 188950368.2 298453684.2 247194417.1 260574338.4 202423828.1 251063892.5 453137629.4 57160649.43 188454299.2 117910990.3 182668601.8 234270660.2 159417008.9 178013455.9 160416827.1 339142457.1 127759859 159768559.3 133496616.6 221401043.8 167404079 236718139.8 484413773.9 89416624.11 243974044.7 205601652.9 211299357.4 208191562.1 206035857 214713844.7 208211705
8-hydroxy-7-methylguanine 533944784.7 198710274.8 251911500.5 395608224.8 140282085 290824514.2 215626878.7 377021115.6 311733431.9 262810379.7 337666362.2 460933224.2 297613201.8 196467975 237834507.4 586971762 217902013.8 25728142.73 92894547.91 186108230.2 223541923.3 209646785.6 120020432.4 295113327.5 550458522.4 175910643.3 686722823 141885333.6 81310311.63 146732102.2 138148549.1 237997588.4 213746410 218270318.2 213312843.8 212827410.5 215832368.5 220627841.1
Sulfazamet 268968940.3 239856167.1 246256558 235558009.5 235506492.7 317842900.4 258663916.6 320423321 298352979.5 326078497 319669300 235076862.1 293118409 329656480.3 93869068.14 282450903.5 352888044.9 49440226.94 272768139 270736204.4 285235452.6 186858967.9 223898893 283338090.7 356393587.3 268008187.5 241195338.5 205141046.5 342744361.5 223080841.6 323043496.2 388751771.2 188596347.1 191211192.4 194569064.2 188277487.6 193143083.5 194784413.1
Estra-1,3,5(10)-trien-3-yl hydrogen sulfate 287042830.4 115064266.4 473606312.6 93268123.81 73694559.01 91696782.46 192226561.4 386065666.7 110385943.7 124981856.2 194341729.4 171368921.7 75642057.32 26143090.46 39271807.35 142395755.8 163628911 241576973.4 215464941.1 265357749 197948848.7 73642569.09 128457955.7 79931001.96 276090558.7 131106546 129875719.8 75081386.37 64927918.7 70593998.43 262615615.4 244767868.7 190826361.8 189036779.5 195698317.2 191751379.3 189962973.4 197968458.6
dopamine 4-O-sulfate 258764787.3 366468511.3 124278355 188479658.7 90194375.51 237939576.9 68547606.65 53231796.58 118907721.8 136051273.2 130360575.1 94856446.85 58420705.86 53421335.33 49590346.17 93275567.45 144329082.8 176969296.9 65275838.7 55020873.26 38738292.04 68841949.63 67960075.92 26863577.29 30262269.74 33478380.79 62997914.3 62546189.3 41629726.37 57871694.38 32229590.25 45542431.53 142821322.6 149518589.9 140853247.5 138463312.4 145445800.9 145476137.5
4-[2-(4-{[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]amino}piperidin-1-yl)ethyl]phenol 147529773.2 247644859.7 186898168.9 219277650.4 131715001.3 122758888.4 195544547.2 208994196.3 234932652.5 187211243.3 239706643.4 168547548.6 169181552 263267093.9 150964052.5 227176597.6 233841740.9 188003315.1 294370729.6 101537209.8 98582222.87 273993578.9 326249906.4 56282853.5 158754058.5 152157161 225868607 263453260.9 317133629.1 320648676.8 173155572.1 142491142.4 201113917.2 205173829.3 201975797 204953759.5 199655368.3 207271894.2
threonylphenylalanine 349486279.8 242515676.5 358334241.2 217029549.4 398953843.6 285017229.4 293316228.1 266118866.3 377955208.4 94185461.73 294399662.2 272598466.2 356790385.2 430616749.2 23719810.87 212548819.3 97978777.11 148881219.2 131294892.8 81016137.1 116001512.7 119987183 173417493.4 76792988.17 52456477.57 88696394.07 161569070.4 123646830.1 97926117.49 169597191.3 35474356.42 67134568.11 164727070.9 167871496.7 170683163.1 169136168.1 165732997.6 173437808.4
N4-Acetylcytidine 315251224.9 303903009.1 229554484.7 406273661.8 334709648 362540070.6 282698128.4 352462067.2 286286632 290875358.9 444310180 293050952.9 293984389.9 379799005.8 528366484.8 281569532.7 282025966 85462221.44 313267370.1 217032359.2 280771161.5 176626769.1 239521257.4 246959766.5 418130654.7 288168964.3 232532952.3 201755153.8 321327449.1 195543672.5 392185433 275158041.9 110993544.7 110954432.4 109720638.7 108747387 110040076.6 115957498.4
N6-threonylcarbamoyladenosine 402926879.5 405013485.4 340013583 328695962.4 362519505.8 450447486.2 228583926.9 369101662.3 378551330.1 464504861.8 464963670.5 351429139.4 185139667.4 442505434.3 443641665.1 268887481.3 54744115.45 85590542.75 225774855.3 318989559.4 391830210.8 226404676 192295988.5 354122811.2 499224171 266044892.2 261458959.8 218907558.8 386155539.5 235619242.2 400503512.4 314659792.9 228685601.7 232497979.7 231526441.9 230160490.2 231865537.6 240458661.8
Non-2-enoic acid 247335186.7 365996001.5 320703417.1 295077586.9 387167007.2 249558305.8 273652814.7 263368438.8 157575482.9 131481299.2 162611023.2 330099033.5 363367973.6 197580871.7 323716808.2 536109202.9 237578183 142745201.2 228804442.9 139987012.9 172557911.3 247021821.7 217398214.5 156982844.3 178487593.5 154883397.6 225906905.8 116973086.8 141644086.4 286163736.6 167567005.1 175852039.6 211998532.2 217946974.5 213455573 218104045.2 217686142.1 218540750.7
N2-Methylguanosine 234432830 236425028.1 252198918 250672042.8 203961894.9 269539354.1 243740473.7 195976010.2 264464200.6 230552377 299533369.1 170516906.8 189892855.2 201529500.8 31151895.54 202751787.8 337243152 32404976.6 142730492.4 185528435 209373872.8 94045220.43 187552858.7 193386854 396605566.4 209192684.8 147009267.2 129448396.2 205450029.8 125802017.8 266705065.3 222732893.6 189218673.6 192127070.6 195568553.6 187669723.3 189313102.4 187940925
10-Undecenoic acid 52820246.27 143534155 49076810.38 171672005.8 151084918.8 47873214.9 58655557.09 131523375.3 64961293.95 24696329.07 63981777.56 51486240.88 65750278.01 108944093.2 689160887.7 76533040.88 183996296.8 31215203.27 44768848.18 32779729.95 32266701.9 39119774.37 237077070.9 176179348.5 143188927.8 61241568.81 609536571 83936994.94 70477876.04 62274121.72 115940901 70696781.15 64433549.22 63714308.6 63174677.75 65012197.22 63933312.04 65725829.37
Nigakilactone M 80481686.32 38814269.88 70615436.79 20218647.41 86460073.13 49592995.89 397595631.7 267734077.4 61822898.7 96658852.55 73887232.3 89839785.14 125473965.5 40694971.5 61403776.55 80869514.32 60781437.04 311071179.4 142680022.9 37159664.77 13070011.49 73084622.15 107689302.4 20264232.49 44912239.28 35911166.23 47129856.26 131808375.8 67496741.19 70635967.98 66614373.77 27751230.23 99722120.11 104372200.8 96971927.15 100312759.4 100754289.6 99832575.69
MFCD20640990 185273195.5 192821017.6 211489034.5 254230452.9 178893934.5 181856553.7 157827387.3 366956671.5 190694798 361461741.5 199354424 143453569.3 152041648.6 126001871.4 760461559.5 52372541.53 116153877.4 298403195.4 228168508 165723790.2 449975037.8 248849271.5 217914960.6 288151181.3 353101151.6 167592418 256710151.5 145127292.6 357528017.3 254271943.1 108987302 246803080.6 222824806 229976927 232215917.8 227618291.9 234401355.4 234252718.9
Isoprothiolane sulfoxide 151005163.2 140524740.7 113297509 210178552 122512029.9 127759141.3 175416464.4 201051188.4 152925121.1 155721935 244056301.3 103990609.6 228310044.1 101767682.3 263604853.6 126850152.8 326844585.1 17053033.76 134952370.7 140452581.7 190783978.8 114389517.4 202830979 270465503.9 152938998.7 125539809.3 175719689.9 260977564 197788217.4 121513856.9 282925307.7 203344630.9 134093584.5 126708701.2 128860228.9 133102241.6 131606154.2 133582834.8
brompheniramine 214971353.3 239225563.3 147306475.5 157179101.9 185398584.3 222503480.4 164449986.9 190149802.5 183127826.3 240850218.3 248712264.5 147560167.2 188540044.4 260903894.9 79864232.37 170429451.5 286360510.6 20468901.38 273432675.5 248172467.9 250871579 150862705.1 256175079.9 272065361.6 228410453.1 208488539 180915861.7 174891319.8 267650145.5 181661906.5 270470709.7 283932121.5 158746329.9 155947853 160234129 160034934.2 160490556.4 157839784.2
ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate 239751758.4 127577197.2 207745841.7 223278692.9 176152849.8 271899947.9 88571740.67 347761874.7 134947657.2 158947443.2 288268014.7 267134081.7 156910203.2 320726274.8 295104536.5 121335251.7 73405434.69 88112063.23 87233985.09 353241727.4 325984771.1 240749516.6 167738446.8 245710596.9 252840250.4 208966828.4 262508085.6 201276906.1 280848159 201296508.3 200057913.3 303362117.5 225347735.6 227899442.9 224630895.4 225070460.2 224961192 221577185.9
N2-Dimethylguanosine 451972161.3 314889634.1 284917193.5 306155296.2 293175049.7 470593572 248734803.9 318579286.2 286700374.3 399744079 354948497.3 350136209.2 227221315.5 522687573.4 233172924.6 317726794 202593728.3 218591708.3 242902155.3 328627599.2 452782833.6 233312843.7 211727926.1 510172668.1 570247042.4 275358734 406923030.7 290201623.3 496218674.3 273200515.2 442291674.4 451365165.6 286328776.7 281088071.4 285026849.1 277438246.5 284492869.8 282413402.4
4,7-Dihydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-5-yl hexopyranosiduronic acid 39180647.88 205259977 67364041.06 93101555.88 61949341.92 112827772.1 41534669.35 157019842.9 61039198.07 126402642.2 131278499.1 114189576.2 46596417.82 76034335.45 158178061.3 96097268.65 267845481.3 164494692.2 128903725.2 128426978.8 300031220.1 289096689.4 295960939.1 135269285.7 246332314.6 108077930 171270527.7 202471103.4 216364869.4 179703421.3 84520876.79 269307941.1 123623253.2 126364795.9 126006470.3 123109880.6 124558305.1 124910135.6
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside 192602188.5 347123648.4 210408858.3 354510918.4 240108553.9 122874706.6 248987605.9 244156337.4 128492071.8 178816294.2 216725937.5 343961303.3 287963363.7 212355531 58525363.43 297271834.8 175838033.8 107146589.2 204124945.9 199986030.8 252652423.8 378385122.8 192775678.2 254578687.9 178811688.3 178225885.3 405929793 262586705.2 257483765 363260452.4 196398110.9 177498181.3 206549296.2 214809711 205798712.3 210213855.8 213652298.7 203361199.1
(3beta,4beta,5beta,6beta,15alpha,16beta,25S)-6,8,15,16,26-Pentahydroxy-4,5-epoxycholestan-3-yl beta-D-xylopyranoside 326155397.2 313819651.5 288006247.6 115291922.8 112458555.5 248505618.2 201181003.1 408791898.8 306885383.2 361646834.3 351239090.8 172331098.1 237311304.7 643118760.7 2535957561 206639718 219654277 209939792.2 287980291.2 191651391.8 260446119.2 251068481.2 270040453.3 337873018.8 453028546.6 267659919.3 466782248.4 447077044.7 438062531.6 244695243.6 308861234.4 454991907.8 206992786 206278096.1 204702411.6 203221995.9 204677384.7 206222837.7
Methyl (3E)-5-[(1R,2R)-2-(2-methoxy-2-oxoethyl)-5-oxocyclopentyl]-3-pentenoate 217206520.2 175986046.6 384388200.3 208562778.9 142482843.1 81611447.06 113731601 192703448.3 83008781.81 88075664.29 114462817.5 146181762.5 58682314.15 87315384.86 120662242.1 103063237.4 285078017.7 184115767.4 226104788.7 305005976.5 156565810.1 147364538.4 125241109.9 88702326.19 288407219.5 193380644 239078430.5 113160478.5 80073562.87 176284206.8 248236617.5 195799788.4 224332430.3 222442918.6 227696463.8 222332962 224253913.9 232775468.3
N-Isovalerylglycine 315568205.6 256786921.8 154472568.7 345514009.2 224016745.6 280944144.6 86590841.49 168811758.5 236009642.5 206645891 320785746.8 223873908 265586689.1 159200545.1 1550746127 202916044.5 101478983.9 216092431.4 93156202.35 143308660.8 149543620.9 546539099.8 152977800.4 541623886.9 135285223.6 156192214.1 285835160.5 186607808.5 88689036.01 201075042.4 116363581 194217842.9 139493001.6 138130472 141579429.9 137835627.3 138298858.6 141546560.4
DIACETIN MONOPROPANOATE 114298152.5 137471717.5 154073661.3 156761561.5 121915865 137329123.5 129652186.5 114744176.7 117720498.8 146240216 190830534.8 161221236.1 104856262.8 158415744.7 84820450.78 95081714.77 277717333 85010135.15 161302073.9 71442857.2 113450922 208431137 184022981.4 133999313.2 94706214.31 81937177.46 131844860.4 210387492.5 181314997.4 181079774.1 72893424.56 206257157.7 106032447.3 108201325.3 110022469.1 105341969.7 109599697.6 111559777.5
2-(2-Carboxyethyl)-5-(4-hydroxypentyl)-4-methyl-3-furoic acid 391447477.7 333455833.1 170054583.4 387854025.1 193413723.1 151343798.9 223159729.3 260209299.3 223185890.2 175119103.9 192957716.2 205269524.6 186859025.3 171541462.6 1526583861 226773446.3 281940551.2 212597388.3 190483569.7 249494186.7 355947466.5 130271173.2 172253941.7 197978026.1 251990895.7 226176500.8 271090190.8 113035332 242440189.7 150662461 193574420.2 183554502.1 229403966.5 236960981.2 218496111.1 231771840.3 219270646.1 224397003.5
β-D-3-Ribofuranosyluric acid 243302409.3 152579923.5 158632487.5 204436736.2 156110919.4 168860837.2 336516602.2 398274756.9 165554183.3 433007279 274104027.2 248430051.4 248887117.1 270789173.9 26397711.96 338927831.6 204225868 38024346.17 239361788.5 246377007.7 144766582.1 143373159.4 121695799.9 130211737.9 294961564.6 218246433.1 169849337.9 56746648.73 140842911.8 206275381.2 145470313.3 157130906.2 46098387.53 47130030.12 48365511.05 47145681.2 47719195 47674775.4
Succinyl proline 172606091.8 228531214 155106362.2 246574634.6 248908600.2 192852872.4 231795990.8 272374543.5 235217632.7 208959340.5 335963136.3 185636397.5 241565547.5 248978024 193896721.1 57664866.28 26697199.8 118211938.9 234005832.1 379909537.4 225132849.8 115125306.2 286587408.9 263596120.8 259360296.9 177132269.4 194025859.1 180173345.5 141738196.3 142933873.9 148246833.6 360008486.3 105216816.8 108124663.7 110664106.5 106568922.4 110658800.9 115153336.6
4-(beta-D-glucosyloxy)benzoic acid 106056145.9 14669228.92 164587084.6 164556286.8 10030760.82 16364456.26 188145217.9 27005678.7 81065318.49 74393637.27 189558408.3 322715105.1 317429947.1 102448941.1 182905016.3 192054747.6 250771479.8 10955995.3 208351623.9 163669617.8 124390134.3 152894140.1 24467588.46 567663143.2 23850614.2 173410048.8 161948324.8 235544537.6 374500647.9 60258901.51 15674190.41 569462766.7 122568251.7 131947771.8 129376090 128390388.6 128275598.3 127662741.2
SECONAL 150701624.2 142309881.9 254345773.2 127937262.8 219803335 559256804 176519222.1 207129607.7 150667010.3 91697056.53 185565702 244030102.9 130521854.9 416371794.8 59086049.89 143736306.9 243598526.7 57082124.42 197214269.3 71290730.93 112974313.9 160839004.6 162452904.6 327650015.9 175207636 61433470.38 127015589.7 271148934.6 210975739.1 110720790.2 50248002.57 344627075.1 129749227.2 132752791.5 125499668.1 128936404.2 124173643.9 131585605.1
1-Caffeoyl-beta-D-glucose 100123774.3 135834509.2 139782541.6 193922420.3 170199990.7 41437158.39 113525915.9 207084558.7 106122304.9 60827222.68 220119138.3 111853698.9 211459338.5 266765068 137557698 62181305 189703197.4 68345726.38 242559508.5 128861902.6 246338195.1 49096774.49 95108144.99 178268768.7 44241434.46 389566648.8 500111457 69637979.07 90174076.65 136071539.1 224276213.9 390321620.4 132769009.3 126353918.9 133468073.2 129506995.5 129650094 132695656.1
5-[(E)-2-Carboxyvinyl]-2-methoxyphenyl beta-D-glucopyranosiduronic acid 109991119.1 44217976.43 107249404.2 142054548.9 88199365.38 54715206.49 82170993.31 96608519.5 67430893.46 143609524.7 117779889.2 70557773.46 65684067.75 172791932.2 42798783.88 168620633 146111602 222881240 134446184.8 183899144.2 153047578.5 224561213.3 147973671.8 284315598.5 71747469.11 219196283.7 169004419.6 53471930.83 130099190.1 188160603.1 61760819.6 166692252.8 143191021.7 145397226.4 135170460.3 146635102.9 131427482.4 142415958.5
6-Hydroxy-1a,5,7a-trimethyl-2,2a,6,6a,7a,8,9,9a-octahydrobisoxireno[4,5:8,9]cyclodeca[1,2-b]furan-4(1aH)-one 120827446.9 256647943.7 386025816.6 168695801.6 150625073.7 32062300.53 119697977.1 174123602.9 156937570.3 103967187.6 81672217.48 410374469.3 263746543 112984487.5 429050871.6 225204509 109630460.9 190789225.4 155280729.6 141684809.8 73147345.85 417507598.2 210863010 70973499.15 81006680.29 153229484.1 342275492.7 258842166.4 146097381.6 384018955.5 137737628.2 120872149.7 137055347.2 137674052 137806332 135476881.5 135596804.8 137412604.2
Phenyl D-glucopyranosiduronic acid 159447429.2 70586469.57 219291618.9 158385419 341258408.1 320855017.6 295750272.9 321487801.2 231133527.9 260513812.8 200264056.2 531447440.3 279223662.8 738021253.6 220532746.5 419890990.8 138334522.4 115409171.5 113111109.4 338555877.9 107014304.4 136399240.6 177098130.6 284944546.6 262713324 293423114.2 87652145.2 163505438.2 242807089.9 99514704.28 240989377.7 223888724 112161964.1 115563734.4 113438493.5 110866755.9 114953291.3 113693501.5
5-[(7-Chloro-1H-indol-3-yl)methyl]-3-methyl-2,4-imidazolidinedione 131923204.8 151127391.6 133578740.9 161381508.5 211153585.6 113950207.8 217844090.7 126507174.7 148563573.8 115933013.9 121767442.2 126939368.4 212977202.9 125109129 46652646.53 168541770.2 251736344.5 35030369.1 207503308.7 89886671.97 67373766.49 140488540.9 257787992.3 91662679.45 65627959.9 184878890.4 55889408.38 140897936.3 94093739.94 178790001.3 97789661.35 152545494.7 97038269.31 101842773.8 100481529 99277640.4 99980378.38 98199502.68
Trolox 153372601.1 189526862.4 98296709.45 259080408 219313573.2 55164734.29 337703124.1 192581145.1 94785899.53 16957525.64 287547093.3 292740797.8 242773348.1 122593223.7 66606673.69 387570679.4 69437939.52 51988001.64 65809088.64 73414205.6 64633949.42 65581071.11 74880097.43 128796302.6 80974085.64 93915991 72223136.88 113101353.1 78079863.6 116398530.9 156614912.4 44942662.38 104564177.1 107349764.1 100445960.8 99155126.93 105387190.6 106517112.8
lactucin 108974406.4 151791682.4 173847873.6 85084475.32 125576742.3 65947804.16 46345847.27 161320399.1 84758364.39 132498768 58811926.49 128580595.8 92590979.5 59509482.26 54438633.15 84081008.26 122435910.2 131576637.8 139789713.5 106393648.6 24479660.6 368410582.3 225995519.4 58803015.04 62449726.75 93930191.92 159956040.6 245402228.1 154287139.3 361982540 75820810.74 118362356.4 133661704.5 138479565.1 139874187.2 135563060.1 140125436.3 141006346.6
N-Acetyl-L-aspartic acid 189042201.1 162129034.6 195039305.4 173553555.5 194248918.9 286320708.8 141765475.8 215472282.9 171100351.1 229220542.4 236078304.3 159996296.9 123855341.7 219235877.5 220173960 167627914.2 206193764 168446842.8 138653314.1 240272133 246597837.8 170058434.2 234056157.8 270732478.6 238070008.4 190175035.1 230173158.6 152990263.5 225637926.9 176374843.8 153717896.3 287855967.7 162034475 160018069 155316375.2 153856175.4 158174961.4 151487575.2
6-(5-Hydroxy-2-methyl-4-oxo-1(4H)-pyridinyl)norleucine 254551865.6 315357957.5 153547032.5 286551150.3 284268535.9 497096000.6 61283923.53 70209530.78 172771643.6 55343733.69 93409460.93 76268698.03 43293607.37 410413460.9 185776571 174463113.5 13600575.4 63588744.59 67302221.79 70416907.84 300237658.3 201006308.7 145555596.9 184457650.4 52205024.51 176000931.7 94546153.53 107421423.6 117065505.2 245399863.4 86831474.87 112652264.2 97376709.62 103597156.6 100578908.4 98326288.43 99975442.52 103555343.4
Artesunate 133594945.8 161622507.8 147581395.8 120241365.1 178342908 144404881.9 319481631.3 110918506 130670793.8 162729625.7 145764485.4 132413335.3 127828477.8 205861250.5 30723075 245075493.5 47247645.05 136745587.3 167762053.9 100165083.1 110036147.5 112824362.8 101779829.5 157520974.6 148058339 91487569.61 121122096.7 144723018.6 113859262.7 178119101.7 78118836.27 61766435.61 114137058.9 114727670.2 116869167.2 115850139.2 115434618.9 114659676.7
Xanthine 207362572.2 86631219.64 152107158.5 61211400.21 45922201.94 187031174.9 27022834.82 112904266.8 68083924.97 177698311.8 96209015.8 196199599.4 87112746.32 245329255.8 8093344555 290427208.9 224918502.1 151587495.1 88832897 90491154.49 162791603.1 102168445.4 89474833.94 493907983.8 222172059.7 66013689.12 410352221.2 75556111.4 147276527 130139947.1 107420114 160650236.9 78304226.37 81592411.95 80452153.8 78943704.26 80179768.34 76120839.72
L-alpha-Aspartyl-L-phenylalanine 29091100.03 83151839.62 71519084.06 84244738.36 122611026.7 479813991.6 47502743.92 55106082.84 130425775.2 161793013.9 48674407.83 210765559.1 37923275.27 81413350.85 24173956.48 253637404.6 103426544.6 23076175.44 50079215.78 225570749.2 84446690.22 44230774.23 188852221.5 42210001.46 52590687.35 264353139.7 40503197.81 157051043.2 227121597.5 43889743 376382247.6 91304278.1 73698638.77 73741515.99 71883918.14 71951314.55 73920510.95 68818956.7
Tetradecanedioic acid 148615405.3 148529140.8 204397050.7 151019839.8 119032745.8 115491365.9 255109517.1 121479669.6 125542134.8 30292141.1 107986848.6 113739662.9 148133623.6 119397560.2 7310808591 422608050.7 104740491.5 47352326 78858829.51 26598328.74 17026287.47 34503407.26 57026005.42 29938467.52 66896783.53 35860369.69 143414092.9 71117231.75 159339873.5 45288450.91 88960361.73 52887225.05 87194917.33 95474509.8 92450975.36 91482350.93 91703783.89 89836755.17
Xanthurenic acid 160174635.5 120965770.9 145790467.4 203403815.6 150552473.3 295534083.8 73112892.67 194469746.9 234181715.6 270098455.3 326242717.1 213979496 118917353 137339316 62064856.15 168566194.1 89888903.13 127806029.8 72749886.64 64451598.77 223763139.3 195091393.8 120120184.4 184274463.7 105876807.8 79900913.66 131801422.9 53572811.63 31417824.02 95231446.47 104763890.8 104047998.5 107916960.3 113946152 112559126 109967204.9 110188544.5 114110556.8
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide 64496423.55 58248714.78 41848124.36 64018595.76 217785138.3 234467474.2 159172417.3 198184099.9 51258390.35 87881557 93253593.29 54797952.7 296317329.9 176980104.9 67912174.25 258943640.6 82877739.42 24862630.6 85686690.26 56385405.06 110810784.9 183760581.5 195402157 289828901 175144110.5 63358027.29 40362589.11 84521338.39 53673388.42 82471819.53 22659065.03 93052763.13 62109930.05 60680135.29 60468883.16 61953613.76 60558152.69 59530761.82
asp-leu 140492223 87632827.09 161094593 68802982.21 216658219.8 91834485.88 259418148.5 195258184.1 174312009.6 149598884.3 209264836.7 198114120.2 242023579.1 174842064.4 42483114.94 63201159.73 113825945.9 114734315.6 65558224.92 155318968.2 141023172 82458354.94 101402305.2 75741761.65 108177160.6 126514485.5 83411519.22 122879686.8 120294462.7 94677779.17 216036801.8 90985261.95 100943629.2 100415595.4 103568881.2 99353586.48 101515627.8 101470036.8
5-Hydroxy-DL-tryptophan 163038036.9 166205388.9 105418590.7 128697779.3 110449202.5 134625540.3 74251240.99 173125551.8 61579161.35 164827484.4 124010348.4 106280917.5 93471173.57 186231058 519732885.3 133787878.4 290713634.7 106706063.6 123668224.9 161228782.3 141402003 90832119.06 145053815.7 185268323.2 182210239.1 102530647.1 181452464.4 138492051.9 175923679.9 110628794.2 148807371.8 252751578 129610271.5 132372051.5 131048888 130212392.8 130674965.9 124534141.9
Leu-Glu 117575218.1 107179805.6 147199057.5 188684573.7 258856306.2 136167624.1 124830179.3 169606655.8 141388416.6 159663541.6 141283264.8 106717928.6 158777246.6 336904703.4 4876578745 99336646.94 40113876.68 92737113.19 171240171.1 156990179 227931670.2 218601071.6 149437006.8 108838413.8 232674776.5 213577684.7 156845472.6 119261180.6 194098759 128490462.6 270293615.7 196194585.1 101288240.2 107503583.2 106864587.3 103765824.5 107847179.4 95641116.11
N-(4-Hydroxy-3-methoxybenzyl)hexanamide 247619129.1 135275174.2 96346731.84 226130291.7 72057089.31 23429320.6 165915317.9 286369290.5 105360640 13216611.93 81667155.47 35472851.17 58665937.16 19174337.32 137077669 110336259.4 96938743.02 138584095.5 120625684.5 200586436.8 127252610.5 105149050.3 179641854 84455272.05 155526534.9 165938814.6 57272777.65 98816991.59 85844627.32 293089586.9 325833140.8 54019906.08 126500750.2 130757815.3 134479304.3 130573639.4 132596229.4 132755091.8
3-(Carboxymethyl)-2,6-dihydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl hexopyranosiduronic acid 219939605.7 178904430.4 156391971.9 182889135.7 156732473 109881191.9 105812677.9 213730949.7 126394160.9 209538041.5 136425743.8 124070017.3 127935641.9 63131377.26 190223983.6 162579205.4 185239631.1 187798408.4 151678792 298296352 354599313.7 109059453 139924685.7 238272466.8 188942483.5 260418638.8 261143731.6 100927263.8 83695656.71 114553739.9 100739339.8 158039067.4 204064552.8 190682732.7 182583798.6 196130086.7 193178907.8 199948022.6
Aklavinone 194991085.3 271302733.1 124433545.1 152611870.4 204577811.7 371544760 241215503.2 79447846.64 196675484.7 124189039.2 236709326.9 92468814.26 94108650.99 253365208.7 16282135.84 143026389.3 238884078 91272672 196205964.2 158647356.7 150749161.6 127877799.2 182957907.4 141197888.8 188605524.1 146755235.3 178937076.2 149587665.9 153855013.9 105471694.2 234875176.7 233694854.8 88660843.67 87492487.49 88852562.9 88090552.78 88105779.41 88809757.44
4-[(E)-2-{3,5-Dihydroxy-4-[(1E)-3-methyl-1,3-butadien-1-yl]phenyl}vinyl]phenyl hydrogen sulfate 711783.3446 73634055.32 27523412.96 24564087.83 50751120.15 36747964.8 79391298.11 27929666.01 36608418.31 309706824.3 71920872.78 29392171.92 34952779.22 48371877 22901714.95 18596441.39 16994491.78 66523001.01 177753848.8 12614637.34 67032831.39 108792877.4 59504154.2 101156381 89203364.37 165541874.9 28552909.12 3128761.998 72364020.94 90716225.76 21765264.7 1147399.131 47846558.77 46242183.43 48719660.96 45290873.8 47276914.43 45935294.35
dihydrophaseic acid 4-O-beta-D-glucoside 50198996.41 252625612.9 226788268.5 68869244.85 111236100.5 32308269.59 134916520.2 129264865.9 176292162.5 126149746.1 66467336.27 226086893.7 256947935.3 77201614.41 22320775.92 189817543.8 81433323.91 188952164.4 131757813.2 59179735.21 14436608.93 291374885.3 199466730 23248017.87 61773406.53 102946643.8 213625116.1 112816942.1 188883756.1 99717291.7 100278729.1 64586912.92 113498656.3 113193287 117629646.9 114058045.3 116809725.8 115971379.5
Methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 141381665.8 99507600.37 174093786.5 139596530.2 177859220.2 145868130.9 117206185.7 229087029.5 114396664.9 197023305.7 167068567.8 118478231.4 107136686.2 116684174 579367636 79067435.94 178469679.8 191328242 118853233 57141211.15 239278712.2 143422548.1 164412053.3 201846358.2 168345673 82176583.22 223743559.6 131387646.8 157039237.5 168080305.7 99814160.69 142357760 131227814 125735791 128834246.2 125495931.2 128366569.2 131106871.8
(-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside 132618163.8 92972180.29 145002728.2 84881732.97 87747891.11 111358096.2 84543594.7 189630157.7 157828632.6 199540061.9 165381153 106031215.1 97754574.79 224203513.8 121093652.9 90668426.7 200131231.8 130968809.6 163071573.2 156343947.7 154824103.1 99567009.43 131382478.1 125259325.7 308214661.9 108445803.1 114153971.8 110500099.6 122666604.5 85833110.06 307825017.9 127768367.9 126929504.9 135545130.3 132785717 131875145.3 132666901.3 134518011.3
(Sulfooxy)methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate 36276145.12 27807021.12 227241176 39031820.62 129989782 36474612.49 125116623.3 87852321.05 228867853.1 51266696.27 38777418.23 165616081 106656123.9 95401689.55 24053786.45 23067067.71 33976120.52 74471300.62 78022671.96 56415808.89 27003605.88 33319936.96 40305174.14 12759485.4 19293486.88 54368637.11 30268942.08 25686941.41 33260184.95 47238923.57 11944341.08 18782136.66 57227972.81 59594616.9 56953808.47 56320513.11 58154409.6 57712226.15
4-(2-Chlorophenyl)-1,3-dimethyl-1,6,7,8-tetrahydropyrazolo[3,4-e][1,4]diazepine 208904651.6 116196994.7 157449985.6 223980632.3 205104799.4 247151793.9 133152573.8 279656741.2 186961063.4 224194328.8 157015425 202521704.5 178315091.3 209969959.4 242165337.2 156452111 145567565.6 152996888.7 131243039.5 142029334.2 243512559.8 117522764.8 121978105.7 242047980.3 307211677.8 95664589.57 134451657.8 134387956.7 165941122.2 150591589.8 166037933.8 250989680.8 142651238.6 145800452 144894468.2 144868976.9 141821567.2 145583515.9
Tauropine 132848342.6 131912925.1 105843924.8 169277047.8 133548320 132252993.3 86558745.6 149448545.6 124214909.2 140383816.5 239217790.9 160918349.1 128116894.1 163838558.9 93216516.53 85421890.8 46913518.81 88789145.3 82842013.69 161133518.6 156205050.5 117722628.4 103037611.2 122034520.9 166591490.4 139320978.3 171751163.5 154162991.6 153674991.3 155017775.4 96093554.84 233689008.4 124575332.5 131288710.3 130680068 127630225.5 127708418.1 136307593.4
5-(3,4-Dihydroxyphenyl)-4-hydroxypentanoic acid 161705568.2 147541560.9 75774185.07 154327878.7 96807939.52 121025790.1 64743652.4 108156994.9 51175279.88 182456363.2 104518576.6 92438501.55 137261044.3 73318344.85 320761031.8 53026024.39 197820926.8 135804651.5 116025224.5 141644625.5 207095252.7 55146740.18 73329799.01 135019009.6 140844635.1 70500677.71 91134551.49 92272974.59 77677704.39 97529809.15 136812921.6 106971698.4 133021866.4 140573689.2 138702125.1 134043869.7 140956071.5 138515280.1
2-(2-Carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl hexopyranosiduronic acid 219820874.1 105717056.6 166979771.6 172462657.8 165754591.3 335169080.2 149735122.9 93198950.36 152279284.3 165018073.4 241901407.1 166234357.9 129057644.3 369192572.7 315435435.7 240677546.8 121792082.1 158610311.7 117769886.8 202275020.9 186436379.9 140407729.4 215870192.1 419007297.1 188194290.9 236308943.9 210150225.6 151562687.8 214622971.6 150502960.2 178273875.8 99801601.74 144535358.6 144379253.4 146810323.1 145524969.6 144828156.1 147656234.1
N-Acetyl-L-tyrosine 136718845.8 73541528.61 65771529.48 42877899.29 123562452.9 89231613.71 68171969.22 84065307.01 64019223.17 140796032.4 113436890.8 156316998.7 65256168.62 470577411.9 87583131.42 74128295.84 84241419.66 219073368.3 49851089.66 20066932.09 55404374.86 67345333.54 42428892.69 127674606.9 66313556.87 136485034.7 55229031.1 35988340.03 129188048.9 52833778.11 58533643.73 360472063.1 88474211.21 92216205.37 91704689.9 89718151.99 92780028.28 95289372.63
thr-tyr 232728035.2 279879834.2 166278442.3 243847933.7 213181915.2 53065414.4 135466250.5 217620097.4 200907208.2 217058644.3 138760935.9 47027283.18 76365308.82 38990757.66 45099703.45 84076343.2 98300992.16 200032534.4 126016123.8 154240725.6 221282311.1 144224358.4 158952708.6 150062509.8 209728146 67441473.84 189335880.6 166962871.2 178074544.8 178404885.3 45452709.77 138089526.9 119765370.2 114648998.2 116455788 114177866.6 120220931 115435020.9
5'-Oxoinosine 66642251.72 74121332.93 47684337.08 64846205.99 92398153.64 59184271.09 49860119.89 72189101.69 49950202.15 109536254.2 96186621.37 73926442.09 116099199.3 39018121.67 1145944367 26038835.68 193389834.9 158248587.4 119913580.7 61634816.03 65706965.92 40272925.63 124720753.2 200223853.1 34975828.96 41704602.11 66702530.08 47004738.91 114067953.8 76280174.75 101294012.8 79449401.34 62524477.38 60949492.48 60362942.97 60313340.09 61916864.21 49757225.66
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-glucuronide-O-methyl 81309114.85 50011226.39 42952188.09 24023423.62 97000190.28 94952651.08 178079839.8 84064592.61 23269861.28 29061440.48 12127270.14 339287853 187819928.7 67892444.31 47656496.96 11798423.24 59233166.93 8333896.809 101588147.5 82886367.63 89116945.02 209311959.1 80304896.88 353680243 69366218.31 103917244.1 164351446.5 225821561 253906608.8 62813904.53 43861970.35 140549498.9 50748575.98 49819281.26 52740713.93 50741744.78 51311444.55 51036059.29
Glycochenodeoxycholic acid 157013916.4 34741497.71 31983195.7 131896845.7 1942107.73 230129481.4 113406334.4 31270704.64 105850641 80562539.7 64545878.66 61454369.57 181971503 211189990.1 21979452401 300517865.3 9454166.781 13707937.34 40995936.31 130274766.7 6136266.614 41912224.21 21501899.97 172779658.7 20046954.4 177718647.8 30395503.98 36826853.1 45026281.07 72264895.81 121907212.8 60324927.65 23703996.77 33855804.54 32883827.01 27191652.23 30790294.8 31575926.05
Buclizine 96624334.58 177902198.8 91063188.56 137827325.8 65731796.38 63343176.76 103426369.1 217386678 168685973.4 146523410.2 189253275.4 97824444.23 120797899.7 42005940.25 132704637.6 92722418.17 114054812.8 191963196.2 140299027.7 130326112.4 92848675.34 47288779.06 116371593.7 43058354.32 174284389 100164323.2 43231919 27168778.55 81644913.02 39691003.76 170191587.3 91829517.83 119711314 119976641.1 123474978.2 121045344 121594435.9 121518239
Cholic acid 34847082.78 239143187.6 145026319.6 34095644.02 14806279.23 146310545 114348102 29793466.17 104154658.7 214087422.4 7392128.506 87658402.34 97537957.48 80914431.2 266512930.8 154271134.4 8887802.872 53206284.35 28981558.1 46457218.49 18326121.72 20172961.53 68532854.91 8485377.051 44465441.38 58377762.43 60672243.46 52699490.71 29501596.47 23135343.19 260318366.7 66170775.56 54619684.02 51539084.26 54289502.91 53947304.98 52858466.29 52572503.49
ascr#13 133173122.5 210911283.1 165181503.1 197206006.5 114261718.2 80903434.49 117945490.3 217275375.4 99703211.12 153447687.4 154393826.3 164758352.8 111292528.7 152675969.7 121474323.2 153312812.7 157269511.4 106315296.9 136911981.4 112470869.1 174337944.1 252535026.9 135071035.3 211493979.5 139786430.6 82539033.89 226459674.4 150253180 196895831.1 259854399.3 108281434.4 119247556.3 133316466.1 137794968.5 135609421.1 134000875.7 136030734.8 135165608.2
AC-ASN-OH 65848098.01 187675040.2 197637096.5 89592108.74 125686213.3 272179941.7 185546737.8 68615901.88 150375350.8 50577953.71 241976665 69927486.81 136046926.8 176024270.3 98415580.15 56810997.81 107683102.2 122203955.8 90444747.17 107857380.6 75449829.89 189212568.5 179769958.6 154285326.7 114950514.6 63951455.96 112836434 159909729.2 172920679.2 77645836.01 100618003.8 167067562.4 100970036.9 101697594.5 85124581.86 90064056.41 90183051.66 94703280.24
6-[(Hexopyranosyloxy)methyl]-6,12-dihydroxy-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadecane-9-carboxylic acid 131302394.8 124297828.3 139258653 61531913.84 79383814.13 225979908.9 61834119.6 115689072.9 123694339.1 194075739 108272553.4 65182393.08 108299121.7 298657868.7 2130095998 121930396.3 126634498.9 141527082.6 138532683.3 124412558.8 83520106.19 94400319.73 91584686.23 170209877.4 302778756 113288884.5 188067518.3 224079151.7 198303085.1 76217285.1 180298628.2 202904208.3 95869009.49 95118087.91 97305460.9 94153525.93 94382276.7 93576733.66
alpha-D-manno-heptulopyranose 103950169.1 195424293.7 115032661.8 125424374.6 187054644.9 161314713.2 112341175.7 76744145.28 94768450.46 234620473.4 116843865.2 128738645.2 105763823.3 216304155 4529646174 80605707.15 69737568.47 84766664.07 62207097.54 173309573.4 145043488.3 199896462.2 123832547 139723620.4 96545777.97 179948123.2 111666175.2 168997119.5 168485140.4 172403613.1 61273211.21 186656563.4 118308340.3 117811043.1 119727891.9 115988434.6 119097876.9 122059478
3-Methoxy-4-hydroxyphenylglycol glucuronide 114665437 147362228.7 163601293.6 78292172.72 82318311.78 89887721.88 194080823.7 53152274.39 66313811.01 102108109.9 133278719.3 85968864.46 136690377.7 73231180.4 118766256.3 136029388.7 108387523.8 85004879.9 125776864.8 68425056.14 125808718.2 95219636.35 169486132.5 226176091.3 239037810.2 44333356.05 147283442.1 92285336.76 89004520.77 127457334.3 17897288.46 84737729.6 93919325.85 87736201.52 89272374.82 91368739.19 88910198.63 91362858.15
2-Hydroxy-7-methyloctanedioic acid 167042669.9 138423340.2 136645972.4 159817938.6 106616646.6 128433622.9 149986207.7 125472462.2 182440907.6 194336986.9 173044200.1 120161168.3 112112821.7 119622659.5 119772432.4 61459975.57 76553732.49 136499478 121885184 118962133.6 165683864.4 60217713.85 128033703 55194509.35 63460602.38 99207967.35 100288590.9 102858242.9 27763275.83 132418698.4 41902457.2 99677830.1 103876170.1 106459690.3 108610167.5 106457410 109705543.4 112814511.6
Deferiprone 87035521.08 148333348.6 105945230.2 114798820.4 116291836.4 114220372.1 117217529.8 124253237.3 169184939 78429057.09 98026160.82 64596786.72 121124838.7 49713690.97 383411700.5 99285884.02 163297351.5 104739526.2 67013191.63 48863052.48 84378376.81 42336006.71 71287245.28 67399221.99 57595160.26 47787657.96 76074767.08 61903516.04 30303420.79 37544144.62 99777795.28 57830739.54 86849329.04 91021950.81 91437506.88 87924010.38 90446590.38 91543568.78
Diphenol glucuronide 16163928.18 31518877.49 47025601.77 44262934.26 17719644.15 63002261.63 84314400.26 38111808.67 65843839.42 14483426.23 32911482.49 66238396.3 62662391.11 56316940.79 23385793.82 81136075.42 105338239.6 10276571.69 61414633.31 39612881.27 44140634.74 42895293.13 147499247.9 40938571.72 32300742.05 129609664.8 51448074.18 46980913.39 40998498.25 32778551.98 47343566.99 44021068.21 40035197 41304986.45 38266980.16 39901213.8 39321178.51 39697830.1
2-(Benzyloxy)-3,4,5,6-tetrafluorobenzoic acid 75747349.92 75449706.03 79116602.84 88334389.26 103441772.2 101240372.2 69987020.68 76983779.09 119943954 128428778.5 117515169.3 72148093.3 87333735.41 115883801.5 36506524.94 52642584.89 76293677.18 113466510.7 102531039.9 76748683.85 102369136.2 66183710.88 65120877.24 67629249.61 74781658.08 94152718.38 47569461.08 83148370.92 49936847.02 65564136.34 87924235.16 71618613.22 72222669.3 74625473.62 72032496.48 72871029.37 72195186.25 69367979.15
dopaxanthin 197528361.8 147441155 87454702.03 36151169.47 216805993.7 95594532.89 64980981.73 129890937 67922161.08 68230792.78 80204893.45 64462059.23 60321684.13 29973499.64 24653416.14 30372475.33 43001137.79 17338965.4 12231031.61 40655932.53 127404987.7 52177376.32 34651391.28 25015956.72 27713867.69 28584362.81 208069051.2 18820415.47 6008555.79 37948270.4 82187845.83 11055225.6 55261580.5 57470244.9 56125675.04 56049878.84 54965765.94 62338097.3
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-methyl-3'-O-glucuronide 114855996.9 128012378.3 93138701.79 135936409.3 84943681.63 250724320.4 135320691.2 120499540.3 91535344.94 50358169.5 84363751.05 194030562.6 144604466.5 105790154.8 35840673.21 113574805.9 110791849.5 93696813.4 99519076.87 48656151.5 115626123.7 84315187.47 44388347.97 40444700.72 54151252.3 38488366.46 147872427.5 120728899.3 77618865.5 87890823.99 80101216.6 149891289.4 62451270.44 55969924.3 55598299.57 58278989.66 57422016.23 56886788.97
4,4,4-Trifluoro-3-phenylbutanoic acid 62417450.99 96137428.7 32054732.9 58406522.05 148501618.2 91061603.43 83251420.5 61368353.4 77171057.59 105926913.8 82573248.27 78802832.67 79281924.72 263401168.9 264282206 39931353.31 52361887.6 39622460.7 56026158.53 73847298.84 89658640.15 131169978.4 57810945.75 88248630.87 94067812.79 60896495.59 79936953.68 91431968.06 158959930.9 91253795.57 47670812.85 288401027.9 63634419.32 62276526.82 62536158.24 62811743.88 61652879.23 63939423.94
gibberellin A2 O-beta-D-glucoside 95883437.44 69749828.93 108796002.3 67884916.53 28246440.91 139656716.4 71025094.34 87602936.61 82457419.09 100962785.9 110143540.7 75762782.62 54322949.65 303709610.2 243457443 197561611.4 108457405.4 117505971 101607773.9 84449443.17 116726338.2 140333504.9 120071681.8 198266726.4 148907001 98371220.41 209526846.2 180520749.4 143410988.8 92041521.44 91466726.7 87415740.69 88009995.23 88770428.03 88921721.72 91837098.83 89890794.96 91820958.83
sn-3-O-(Geranylgeranyl)glycerol 1-phosphate 17729878.72 159314533.1 57408640.64 15281561.06 8464775.362 75215846.6 53848375.06 13670474.29 49660277.03 118293279.7 3218166.259 54946101.86 49020535.63 50795070.63 83428175.76 66489894.87 3678475.356 38815680.73 16326989.03 35123421.63 17374958.85 13809190.41 38541370.83 10813936.29 28392140.39 28007737.64 42653403.82 29489194.63 19216151.51 17884338 150190290.9 32931619.22 28870605.41 31016336.3 30025665.57 29969444.53 30643764.24 29973657.93
Febuxostat 77163602.01 65046054.67 73052546.12 104445315.4 65408114.03 75476950.17 76361577.68 106164492.8 67998071.75 85140009.85 126176574.1 65536699.34 69669218.53 45263668.21 99076225.98 77175572.35 137739983.1 7779457.379 46079548.13 61974769.22 85782262.52 56616152.07 76437132.3 96807297.39 91918164.97 61675073.1 85114923.9 115831490.3 102580729 55996469.07 113848144.5 104195577.7 51719857.49 54792590.64 54120625.03 53449247.85 53482574.66 56916286.86
MFCD02728197 178859659.1 94733005.28 69059427.83 70819941.21 96745935.16 237879566.5 45380955.36 63144401.37 85353512.45 42946567.56 63763544.96 71468053.33 39579139.9 191137504.9 11703070.89 59801699.2 38026524.49 49420430 42215163.46 20985329.83 68726998.54 53769092.03 65357220.32 71674747.69 23516165.04 39867073.91 46869566.88 37641672.74 39115651.03 86908497.25 11950723.55 38022165.93 48987070.93 51631962.07 50337763.36 48808523.39 50927204.76 49402036.38
Mefruside 72072686.62 47531371.22 46191421.57 42735789.13 38205015.94 62113398.53 70953435.4 52074776.44 56780184.46 152517442.8 86225363.74 54888283.46 72475105.83 147550084 24910289.39 100071470.3 49552346.99 14263380.57 23110576.74 69151874.87 74350515.2 42304917.4 43856355.96 57917025.95 89311195.81 80435396.72 79588239.73 58402642.3 58764459.78 60837895.74 83439749.65 51099084.51 43895882.54 42954159.98 44448571.88 41922125.98 42609504.51 43437309.28
8,12-Dihydroxy-2,2',2',6,9,13-hexamethyl-16-methylene-6'H,11H-spiro[10,14-dioxatetracyclo[7.6.1.0~1,12~.0~2,7~]hexadec-6-ene-5,3'-pyran]-6',11,15-trione 11941735.41 21691554.05 68390262.54 47749152.76 17319625.25 10364095.91 53169883.3 23810320.19 84279976.31 24115173.99 22005541.68 103480300.9 112302755.6 50329544.42 89243988.36 57962446.82 70480324.42 7625753.185 67480017.39 25687576.67 5752135.456 125375015 75174538.67 135346186 21675760.42 19939049.83 31711745.91 115114047.2 66226583.8 38031544.8 17691001.57 47284243.28 43609805.39 41643590.96 45428496.02 41295803.51 43454927.68 43353968.65
5-Methyl dCMP 77989970.89 85823988.94 32886379.67 100073750.3 83880726.63 78150141.01 58326906.38 72424321.23 51925194.98 69791276.52 120995753.4 72586745.45 77949512.34 103080562.9 141480399.7 57643245.83 71154249.41 18147554.5 110750905.4 59822989.68 79524206.94 46001355.94 92836983.65 79698725 128207095 75017493.13 64472617.25 53642484.56 86349868.06 51145498.47 119582589.2 66453971.48 16278209.05 17631147.85 17803055.01 17541143.1 18169185.77 17033307.48
1-(3-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid 108449747.1 114756998.2 89566868.81 83746415.21 61868926.74 195334785.4 71797435.54 67767120.49 46304362.92 139398479.1 56928911.5 64561112.39 63105408.64 246847499.1 103618069 136056714.1 77872449.68 65388008.06 70576656.03 78800820.23 42374583.21 78879198.14 60759508.34 200791361.6 94716185.46 85065166.48 149426226.8 125548758.6 130729621.4 95278536.8 96694293.16 80164930.77 92827777.23 90175080.32 88501397.87 86180970.29 91431669.89 89943646.59
INDOLEACETYL GLUTAMIC ACID 49490929.21 46599468.81 57195995.17 58114320.01 30615558.04 72226513.82 35546974.77 47520738.89 45878410.24 51032265.32 108369696.6 55291984.15 50917551.2 84607396.45 76638769.39 45939355.72 43706879.16 23810733.25 73195140.32 22148431.96 91588851.34 85171603.82 93188136.26 112577176.6 56923062.27 21363330.13 87815853.05 80874044.94 59503650.69 98273069.91 31761842.31 90397372.44 45570038.59 45289177.65 45600369.02 44170893.19 46771849.66 46544252.99
forchlorfenuron 79550724.28 124234392.6 87137295.89 106797304.4 104217649.4 90205250.28 65177596.99 52522816.64 90506744.26 72369803.62 63711841.96 44452981 107365175 55160289.09 27237256.55 63678649.91 76640611.63 33115448.89 74672340.62 53954862.41 44171469.38 36780419.19 57669875.22 35557906.92 41194309.15 64422442.75 31458115.32 41789509.77 37021038.69 41721936.3 92960945.75 33632344.19 61445694.91 61139381.88 64144811.73 60267929.49 61261692.84 66058020.09
2-Amino-5-[4-(carboxymethoxy)-5,7-dinitro-2,3-dihydro-1H-indol-1-yl]-5-oxopentanoic acid 114016059 68128849.21 59448316.37 23629880.09 112547136.3 81796981.41 35007322.63 61736222.32 42434833.21 56924104.76 48737052.57 66739755.28 28756749.74 40428247.31 25151951.57 30981266.93 8550532.493 1826783.609 14788081.44 24972037.59 112179111.5 47330620.22 10760113.91 43814056.85 27934702.36 14011772.98 153300843.6 15505822.87 10014716.36 41452270.89 41727361.88 15023385.38 29252151.97 28407320.93 28941572.66 28176170.13 27481727.11 30346541.66
aplysin 71777070.34 61139063.77 59142037.08 80262134.41 60569955.07 53757691.16 61116414.85 33567382.42 63480059.35 54065689.84 70528357.38 48936920.08 72568147.54 60404649.85 414009132.1 44016028.42 90467401.07 6222095.985 34928885.69 68899056.44 78776732.43 48464580.39 49437835.51 63883151.38 60102583.27 59729375.36 62639911.69 61949844.94 80678645.86 54676916.99 55322160.81 67816913.63 39582109.59 41317023.53 40781175.47 41957057.22 39848926 39037495.95
HC Blue 1 62719342.24 62064781.99 59024284.75 39270904.86 40381393.7 85214589.3 34495400.04 37386208.16 48237207.33 117769792 102684390.3 82449890.22 15762731.63 26574758.86 17482866.57 64961523.26 37678432.82 56926160.45 37335439.98 35461557.63 82311146.01 43907362.81 39952425.69 34775973 21943494.49 65196273.55 54180813.21 39483942.58 35264000.23 50378004.68 37900439.52 69494327.75 45293097.98 43741206.94 45262089.96 44518892.54 43148505.39 40851960.74
Taprenepag 30190677.95 95757609.45 54038850.04 62470474.22 73492899.11 21782821.93 33059419.15 39140076.74 51357553.74 41168641.26 75240391.43 60665710.42 30830152.72 37287546.83 25469251.22 63333261.12 40755996.6 13789248.97 52932746.05 33758428.09 39282136.33 39091179.49 62978516.09 15756691.42 31342492.13 20057724.64 25507704.4 31109421.22 28124444.65 44115912.34 23334509.13 31224893.54 42237719.27 41811274.45 42284209.58 41806970.22 42015273.1 42464911.11
(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-6-(3-Furyl)-4,12,16,19-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0~1,14~.0~2,11~.0~5,10~.0~8,10~]henicos-21-yl acetate 24035143.97 36970496.31 24285746.78 31918382.72 29747700.87 34698385.88 19257259.56 23095242.99 21628539.79 38860416.91 51918564.49 37047812.45 12346102.95 26511909.48 21068505.99 14048933.4 17953869.11 22626065.92 10445764.78 23962567.56 30058053.93 28044849.26 13856384.4 37334914.71 23361166.97 12354725.35 881093.6268 35262573.3 31750502.86 22908699.62 27709027.35 39706052.79 21830677.65 21819110.85 22377092.42 21405655.96 21903081.95 21462098.58
Teriflunomide 24857096.65 33224116.16 35574027.03 32415003.67 36617462.43 26785506.56 56084520.85 34544010.18 28829786.64 24032894.5 57036304.36 39024373.86 44433406.39 52436923.2 72630961.98 43438741.73 10324494.4 9548778.61 20601808.66 23180641.17 31893957.19 22669559.28 13941335.08 39499651.6 25685651.25 25086170.38 19193054.02 59978536.79 29072060.91 37305839.96 21342637.01 28651523.6 21727181.13 22794012.65 21716718.61 21896398.66 21866137.27 22423132.08
(3-Iodophenyl)acetyl chloride 10934119.55 31027606.03 18220770.18 12014704.92 24048501.73 33411276.12 18551075.68 13782320.6 14905650.46 44514341.33 29048858.55 13157361.22 6774553.269 79040143.27 649983714.1 3858803.289 15087575.24 23097758.64 11362975.7 48265675 44342634.23 37488951.54 5787325.752 96975440.19 18047810.65 36342805.33 33140250.99 20916305.01 62181182.11 71381263.94 37159159.58 45503558.8 14614244.7 15710267.84 16326848.14 15693412.22 15850143.76 15934210.41
Glycerophosphoglycerol 41057589.98 50352967.33 21228660.6 38797432.56 59329353.03 36170495.16 31419071.28 29980478.55 22352696.97 25739842.78 45049990.95 47965756.18 26624321.97 59865625.49 113798750.9 24556956.88 11426819.67 17675407.47 17919192.93 30931942.85 52620452.72 35777101.72 16325337.16 61569529.23 44890318.38 32384837.71 45615551.56 45898616.09 62597163.07 41974722.19 20051599.71 62876027.97 27357900.31 27706764.95 27233280.62 26592754.47 26808109.21 28629546.21
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Formula Calc. MW m/z RT [min] RSD QC Areas [%] RSD Corr. QC Areas [%]
p-Cresylsulfate C7 H8 O4 S 188.01368 187.00641 6.181 21 2
3-Indoxyl sulphate C8 H7 N O4 S 213.00881 212.00154 5.154 15 2
paracetamol sulfate C8 H9 N O5 S 231.01929 230.01201 3.503 33 2
4-Acetamidobenzoic acid C9 H9 N O3 179.05762 178.05034 5.039 31 2
4-Phenolsulfonic acid C6 H6 O4 S 173.99805 172.99077 4.486 27 2
N-Phenylacetylglutamine C13 H16 N2 O4 264.11003 263.10275 5.254 7 1
3-(3-Oxobutyl)phenyl hydrogen sulfate C10 H12 O5 S 244.03966 243.03238 7.288 25 2
guaiacol sulfate C7 H8 O5 S 204.00854 203.00126 5.67 23 2
Ethyl sulfate C2 H6 O4 S 125.99846 124.99119 1.04 30 6
Dutasteride C27 H30 F6 N2 O2 528.22007 527.21279 5.253 7 1
3-[4-Hydroxy-3-(sulfooxy)phenyl]propanoic acid C9 H10 O7 S 262.0138 261.00652 4.56 21 2
Ferulic acid 4-sulfate C10 H10 O7 S 274.01378 273.0065 5.557 29 2
Indole-3-acetic-acid-O-glucuronide C16 H17 N O8 351.09407 350.0868 6.222 28 5
4-Ethyl-2,6-dihydroxyphenyl hydrogen sulfate C8 H10 O6 S 234.01891 233.01164 5.107 15 4
[3,5-Dihydroxy-4-(sulfooxy)phenyl]acetic acid C8 H8 O8 S 263.99301 262.98574 4.305 29 2
N-(3-Carboxypropanoyl)methionine C9 H15 N O5 S 249.06614 248.05886 4.767 18 2
2-Hydroxy-5-[(5-oxotetrahydro-2-furanyl)methyl]phenyl hydrogen sulfate C11 H12 O7 S 288.02941 287.02213 5.809 26 2
N~2~-[(2E)-3-Methyl-2-hexenoyl]-L-glutamine C12 H20 N2 O4 256.14142 255.13414 6.283 10 2
(1aR,5aS,7aS,8aS,9aS,9dS)-5a,7a-Dimethyl-5'-oxoicosahydro-3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-furan]-3-sulfonic acid C24 H34 O5 S 434.2136 433.20632 7.037 8 1
trans-Aconitic acid C6 H6 O6 174.01583 173.00855 1.277 24 4
Mesaconic acid C5 H6 O4 130.02632 129.01905 1.259 26 4
thr-pro C9 H16 N2 O4 216.11022 215.10294 1.805 25 3
Androsterone sulfate C19 H30 O5 S 370.18 369.17272 8.232 22 2
Sinapinic acid-O-sulphate C11 H12 O8 S 304.02422 303.01695 5.319 21 2
Uric acid C5 H4 N4 O3 168.02776 167.02049 1.084 39 3
promazine sulfoxide C17 H20 N2 O S 300.1311 299.12383 4.597 18 3
3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid C10 H12 O7 S 276.02943 275.02216 5.439 25 2
2-Hydroxy-6-methoxy-4-vinylphenyl hydrogen sulfate C9 H10 O6 S 246.01895 245.01167 5.586 26 3
1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-6-yl hexopyranoside C16 H28 O7 332.1825 331.17523 7.426 8 2
Etarotene C25 H32 O2 S 396.21327 395.20599 7.931 10 1
Azelaic acid C9 H16 O4 188.10419 187.09691 6.793 17 2
ecabet C20 H28 O5 S 380.16678 379.1595 6.441 10 3
thymol sulfate C10 H14 O4 S 230.06043 229.05316 7.732 26 3
[3-(4-Methoxyphenyl)-2-oxiranyl]methyl hydrogen sulfate C10 H12 O6 S 260.03449 259.02721 7.004 14 4
1-Methylxanthine C6 H6 N4 O2 166.04853 165.04125 2.839 16 2
p-sulfooxyphenylpyruvic acid C9 H8 O7 S 259.99816 258.99088 5.282 26 3
trans-isoeugenol-O-glucuronide C16 H20 O8 340.11452 339.10725 6.955 8 1
2-Acetyl-5-hydroxyphenyl hydrogen sulfate C8 H8 O6 S 232.0033 230.99602 4.574 26 2
2-Hydroxyhippuric acid C9 H9 N O4 195.05245 194.04518 3.898 14 2
16alpha-hydroxydehydroepiandrosterone 3-sulfate C19 H28 O6 S 384.15927 383.15199 7.23 26 4
2-(2-Carboxyethyl)-5-hydroxyphenyl hexopyranosiduronic acid C15 H18 O10 358.08871 357.08143 4.087 24 2
Benzylformamide C8 H9 N O 135.0681 134.06082 5.04 23 2
Decenedioic acid C10 H16 O4 200.10416 199.09689 6.985 30 7
(2E)-3-(2-Hydroxyphenyl)-2-propen-1-yl hydrogen sulfate C9 H10 O5 S 230.02407 229.01679 7.258 20 2
Indole-3-acryloylglycine C13 H12 N2 O3 244.08389 243.07661 6.702 18 2
Glycoursodeoxycholic acid 3-sulfate C26 H43 N O8 S 529.26903 528.26175 7.926 24 2
4-vinylphenol sulfate C8 H8 O4 S 200.01365 199.00637 6.914 8 2
3-Methylazelaic acid C10 H18 O4 202.11984 201.11257 5.905 15 2
Gardoside C16 H22 O10 374.11987 373.1126 6.364 9 2
4-Methylphenol C7 H8 O 108.05736 107.05008 6.181 25 2
4-Ethyl-2-hydroxy-6-methoxyphenyl hydrogen sulfate C9 H12 O6 S 248.03452 247.02724 5.035 10 3
Abietin C16 H22 O8 342.1302 341.12293 7.322 7 1
Capryloylglycine C10 H19 N O3 201.13579 200.12852 7.278 10 2
4-Pyridoxic acid C8 H9 N O4 183.05253 182.04525 1.949 13 2
Nicofuranose C30 H24 N4 O10 600.14937 599.14209 6.538 22 2
HHL C10 H17 N O3 199.12017 198.11289 7.049 10 2
loganate C16 H24 O10 376.13551 375.12823 6.458 9 2
Suberic acid C8 H14 O4 174.0886 173.08132 6.261 26 3
phe-asp C13 H16 N2 O5 280.10491 279.09763 3.793 9 2
UF7990000 C6 H10 O4 S 178.02939 177.02211 2.07 15 3
Nigakilactone N C21 H30 O7 394.19772 393.19045 7.745 8 1
(E)-3-[4-(Sulfooxy)phenyl]acrylic acid C9 H8 O6 S 244.00336 242.99608 5.834 32 3
2-isopropylmaleic acid C7 H10 O4 158.0574 157.05012 4.462 33 5
N-(indol-3-ylacetyl)glutamine C15 H17 N3 O4 303.12086 302.11359 5.735 10 2
2-Furoic acid C5 H4 O3 112.01585 111.00858 1.231 16 6
Gentiopicrin C16 H20 O9 356.10944 355.10217 5.503 19 2
Trifluoroacetic acid C2 H F3 O2 113.99267 112.9854 1.134 9 2
ixoroside C16 H24 O9 360.14072 359.13345 6.398 21 4
(6R,7R,9Z)-17-Carboxy-7-hydroxy-9-heptadecen-6-yl alpha-L-talopyranosiduronic acid C24 H42 O10 490.2761 489.26883 7.799 16 1
Pseudouridine C9 H12 N2 O6 244.06867 243.06139 0.984 36 12
2-Furoylglycine C7 H7 N O4 169.03692 168.02965 2.975 24 3
D-(-)-Glutamine C5 H10 N2 O3 146.06874 145.06147 5.252 7 1
Valyl-4-hydroxyproline C10 H18 N2 O4 230.1258 229.11852 4.504 19 4
5,6-Dihydroxy-2-naphthalenesulfonic acid C10 H8 O5 S 240.00844 239.00117 7.433 22 2
DL-Cerulenin C12 H17 N O3 223.12008 222.1128 7.5 10 2
(8Z)-10-(beta-D-Glucopyranosyloxy)-8-decene-4,6-diynoic acid C16 H20 O8 340.11453 339.10726 7.197 14 2
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate C9 H12 O7 S 264.02944 263.02216 5.872 31 2
4-Hydroxyprolylleucine C11 H20 N2 O4 244.14141 243.13413 5.84 7 2
4-Acetamidobutanoic acid C6 H11 N O3 145.07351 144.06624 1.725 24 3
Sulfosalicylic Acid C7 H6 O6 S 217.98778 216.9805 4.652 23 3
2-(3-Methyl-4-morpholinyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one C13 H17 F3 N4 O2 318.13044 317.12316 7.044 9 2
N-feruloylglycine C12 H13 N O5 251.07846 250.07118 5.628 14 2
Theogallin C14 H16 O10 344.07307 343.06579 4.381 31 3
Sulbactam C8 H11 N O5 S 233.03494 232.02766 1.674 29 2
8-Epiiridodial glucoside C16 H26 O7 330.16683 329.15955 7.302 4 1
Cediranib C25 H27 F N4 O3 450.20844 449.20116 6.721 11 3
[3-(Hydroxymethyl)-3-methyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl hexopyranoside C16 H26 O8 346.16147 345.15419 6.04 18 3
2-(4-Hydroxy-3-methoxyphenyl)-7-methoxy-4-oxo-4H-chromen-5-yl (2xi)-5-ethyl-beta-D-threo-pentopyranoside C24 H26 O10 474.15092 473.14365 6.897 18 2
N-[2-(4-Amino-5,8-difluoro-1,2-dihydro-2-quinazolinyl)ethyl]-3-furamide C15 H14 F2 N4 O2 320.10968 319.10241 4.82 20 4
Methyl 5-hydroperoxy-5-{5'-[(1E,3E)-1,3-nonadien-1-yl]-3,3'-bi-1,2-dioxol-5-yl}pentanoate C21 H34 O8 414.22383 413.21655 7.723 9 1
(1S,4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl alpha-L-gulopyranosiduronic acid C21 H32 O11 460.19284 459.18556 6.345 16 6
5-aminosalicyluric acid C9 H10 N2 O4 210.06328 209.056 3.01 15 3
4-(4-Phenyl-1-buten-2-yl)phenyl hydrogen sulfate C16 H16 O4 S 304.07841 303.07113 4.058 23 2
3-Hydroxysebacic acid C10 H18 O5 218.11465 217.10737 6.195 28 2
3,5-Dimethoxy-4-(sulfooxy)benzoic acid C9 H10 O8 S 278.00869 277.00142 4.26 37 3
6-Methoxy-2-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside C16 H20 O9 356.10939 355.10211 6.847 15 1
porphobilinogen C10 H14 N2 O4 226.09459 225.08732 3.601 20 4
12-O-β-D-Glucopyranosyloxyjasmonic acid C18 H28 O9 388.17192 387.16465 7.115 9 2
Gluconic acid C6 H12 O7 196.05764 195.05036 0.824 9 3
O-Sulfotyrosine C9 H11 N O6 S 261.02982 260.02254 5.258 20 10
D-PANTOTHENIC ACID C9 H17 N O5 219.10991 218.10263 3.756 9 2
Dihyroxy-1H-indole glucuronide I C14 H15 N O8 325.07869 324.07141 1.835 12 1
(25S)-11alpha,20,26-trihydroxyecdysone C27 H44 O9 512.29662 511.28934 7.454 7 1
4-(2-Carboxyethyl)-2-methoxyphenyl beta-D-glucopyranosiduronic acid C16 H20 O10 372.10425 371.09697 5.538 25 3
(4R,5S,9S,10R,12S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecan-10-ol C15 H24 O5 284.16139 283.15412 6.549 10 3
5-[5-(2-Carboxyethyl)-3,4-dimethyl-2-furyl]pentanoic acid C14 H20 O5 268.13011 267.12283 8.118 20 2
Methyl O-sulfo-L-tyrosinate C10 H13 N O6 S 275.04536 274.03808 4.571 17 2
N-(3-Hydroxy-4-methoxybenzoyl)glycine C10 H11 N O5 225.06291 224.05563 4.56 13 4
4,7-Dioxooctanoic acid C8 H12 O4 172.07298 171.06571 5.943 16 3
Pyrogallol-2-O-glucuronide C12 H14 O9 302.06276 301.05548 3.046 25 3
(5-Oxo-2-sulfo-2,5-dihydro-2-furanyl)acetic acid C6 H6 O7 S 221.98261 220.97533 2.25 34 5
9-Methyluric acid C6 H6 N4 O3 182.0434 181.03613 1.9 18 3
salicyluric beta-D-glucuronide C15 H17 N O10 371.08384 370.07656 4.55 15 7
N-[(3beta,7beta)-3,7-Dihydroxy-24-oxochol-5-en-24-yl]glycine C26 H41 N O5 447.29686 446.28959 7.727 9 2
Paeonolide C20 H28 O12 460.15648 459.14921 6.647 10 2
Aniracetam C12 H13 N O3 219.08874 218.08146 7.173 15 3
3-[(Z)-(2-Hydroxy-2-methyl-5-oxo-3-cyclopenten-1-ylidene)methyl]-2-methylene-6-oxoheptanoic acid C15 H18 O5 278.11447 277.10719 7.203 21 3
Ethyl {2-[(2E)-5-(hexopyranosyloxy)-2-penten-1-yl]-3-oxocyclopentyl}acetate C20 H32 O9 416.20312 415.19584 7.494 11 4
3-[3-Methoxy-4-(sulfooxy)phenyl]-2-oxiranecarboxylic acid C10 H10 O8 S 290.00864 289.00136 5.524 19 2
5-(3,4-Dihydroxyphenyl)-4-hydroxypentanoyl hydrogen sulfate C11 H14 O8 S 306.0399 305.03262 4.656 29 3
N-[(2S)-2-Hydroxypropanoyl]methionine C8 H15 N O4 S 221.07134 220.06406 2.556 12 2
MW5143500 C9 H10 O4 182.05729 181.05002 4.586 9 2
12-hydroxyjasmonic acid C12 H18 O4 226.11973 225.11245 7.278 11 2
N-[2-Hydroxy-4-(sulfooxy)phenyl]acetamide C8 H9 N O6 S 247.01422 246.00695 4.634 20 2
2-hydroxysebacic acid C10 H18 O5 218.11462 217.10735 6.5 10 3
(3aS,5aS,9R,10aS)-8,9-Dihydroxy-9-(2-methyl-2-propanyl)dihydro-9H-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione C15 H18 O8 326.0992 325.09192 6.859 11 2
Octanoyl-β-D-glucuronide C14 H24 O8 320.14602 319.13874 7.32 7 1
N-Acetyl-Trp-OH C13 H14 N2 O3 246.09941 245.09214 6.692 14 3
Secologanate C16 H22 O10 374.11992 373.11264 4.006 13 2
2-C-methylerythritol 4-phosphate C5 H13 O7 P 216.03937 215.03209 0.814 9 3
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid C12 H20 O5 244.13019 243.12291 6.864 17 2
Glucozaluzanin C C21 H28 O8 408.17692 407.16964 7.462 8 3
(3S)-3-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-6-carbamimidamido-2-oxohexyl 2,6-dimethylbenzoate C33 H39 N5 O6 601.29016 600.28288 7.052 31 2
3,4-Dihydroxyphenylglycol O-sulfate C8 H10 O7 S 250.01383 249.00656 2.482 24 2
YK6000000 C12 H20 O6 260.12507 259.1178 5.918 11 2
Xanthosine C10 H12 N4 O6 284.07471 283.06743 2.592 11 1
4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-hydroxy-3-methylbutanoate C24 H34 O10 482.2135 481.20623 7.362 8 1
4-[(E)-2-Carboxyvinyl]-2-methoxyphenyl beta-D-glucopyranosiduronic acid C16 H18 O10 370.0886 369.08133 4.924 12 2
N-[(3S)-2-Oxotetrahydro-3-furanyl]pentanamide C9 H15 N O3 185.10456 184.09728 6.043 18 2
Cholic acid glucuronide C30 H48 O11 584.31772 583.31044 7.425 12 2
Tixocortol C21 H30 O4 S 378.18764 377.18036 6.826 11 3
asn-val C9 H17 N3 O4 231.12105 230.11378 1.992 9 2
Traumatic Acid C12 H20 O4 228.13534 227.12806 7.962 20 3
N-(3,4-Dihydroxyphenyl)glutamine C11 H14 N2 O5 254.08937 253.08209 3.688 10 2
2-Methyl-2-propanyl {4-oxo-4-[(3-oxopropyl)amino]butyl}carbamate C12 H22 N2 O4 258.15704 257.14977 6.588 10 1
10-Butyryl-5-hydroxy-8,8-dimethyl-2-oxo-4-propyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl hydrogen sulfate C21 H26 O9 S 454.12819 453.12091 7.065 40 3
Methdilazine C18 H20 N2 S 296.13617 295.12889 5.715 12 3
Succinyladenosine C14 H17 N5 O8 383.1063 382.09903 4.179 25 2
Chenodeoxycholic acid 3-sulfate C24 H40 O7 S 472.24777 471.24049 8.268 22 1
Hinokitiol glucoside C16 H22 O7 326.13551 325.12823 7.211 15 3
1-{4-Amino-5-(4-methylphenyl)-7-[3-(2-propyn-1-ylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-fluoroethanone C21 H22 F N5 O 379.18035 378.17308 8.018 22 4
n-Propyl GalIate C10 H12 O5 212.06774 211.06046 4.319 28 3
ascr#3 C15 H26 O6 302.17186 301.16458 7.703 14 3
beta-Syringin C17 H24 O9 372.1406 371.13332 5.831 11 2
Loganin C17 H26 O10 390.15121 389.14393 6.757 11 3
5-Pentylresorcinol C11 H16 O2 180.11443 179.10716 7.127 18 2
Methyl (5Z,9alpha,11alpha,13E,15S)-11,15,18-triacetoxy-9-hydroxyprosta-5,13-dien-1-oate C27 H42 O9 510.28098 509.2737 7.635 8 2
5-(2,3-Dihydroxy-3-methylbutyl)-4-[(3,3-dimethyl-2-oxiranyl)acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)-2-cyclopenten-1-one C21 H32 O8 412.20817 411.2009 6.957 5 1
MUD C16 H18 O8 338.09911 337.09183 7.092 14 2
cladosporacid E C10 H16 O4 200.1042 199.09692 5.988 18 3
4-(1-Carboxyethyl)-3-hydroxy-2-(3-methyl-2-buten-1-yl)phenyl hexopyranosiduronic acid C20 H26 O10 426.15112 425.14384 6.69 11 1
N-[3-Carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]glutamic acid C11 H15 N O10 321.06854 320.06126 1.164 11 2
(2E)-3-(4,5-Dihydroxy-2,3-dimethoxyphenyl)-2-propen-1-yl hydrogen sulfate C11 H14 O8 S 306.0399 305.03263 5.263 26 3
Zaleplon C17 H15 N5 O 305.12869 304.12141 7.273 9 1
2-trans,6-trans-farnesyl diphosphate(3-) C15 H25 O7 P2 379.10755 378.10027 7.889 32 3
3-indole carboxylic acid glucuronide C15 H15 N O8 337.07872 336.07144 6.016 17 2
alpha-Ketoglutaric acid C5 H6 O5 146.02114 145.01387 0.957 11 4
Tetrahydro-2,5-furan-diacetic acid C8 H12 O5 188.06789 187.06061 4.166 26 3
7-Oxoheptanoic acid C7 H12 O3 144.07827 143.07099 4.582 28 4
Pro-Hyp C10 H16 N2 O4 228.11023 227.10295 3.998 13 4
(+)-abscisic acid beta-D-glucopyranosyl ester C21 H30 O9 426.18746 425.18018 7.508 8 1
(2E,4E,6E,9S,10R)-9-(beta-D-Glucopyranosyloxy)-4,10-dimethyl-2,4,6-dodecatrienedioic acid C20 H30 O10 430.18232 429.17505 7.475 9 1
Paucin C23 H32 O10 468.19787 467.1906 7.263 8 2
tyramine sulfate C8 H11 N O4 S 217.04008 216.0328 1.702 29 2
(4E)-5-Methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4-(4-pyridinylmethylene)-2,4-dihydro-3H-pyrazol-3-one C19 H14 N4 O S 346.08871 345.08143 3.3 27 3
4-hydroxy-6-(2-oxoheptyl)pyran-2-one C12 H16 O4 224.10409 223.09681 7.121 15 3
Propylparaben C10 H12 O3 180.07799 179.07071 8.063 19 2
benzal chloride C7 H6 Cl2 159.98536 158.97808 0.685 24 2
Valclavam C14 H23 N3 O6 329.15763 328.15035 4.833 16 3
3-Hydroxysuberic acid C8 H14 O5 190.08346 189.07618 4.143 34 3
6-Methoxy-1H-indol-5-yl β-D-glucopyranosiduronic acid C15 H17 N O8 339.09434 338.08706 4.825 13 2
Filorexant C24 H25 F N4 O2 420.19809 419.19081 7.417 11 1
3,8-Dihydroxy-1,10-dimethoxy-5,5-dimethyl-5a,6-dihydro-5H,7H-[1]benzofuro[3,4-bc]xanthen-7-one C22 H20 O7 396.12275 395.11547 6.842 12 4
Glaucarubin C25 H36 O10 496.2292 495.22192 7.431 10 2
8-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-10-(4'-methoxy-3-biphenylyl)-2,7-oxecanedione C28 H38 O5 Si 482.24987 481.24259 7.092 6 2
(3R)-3-Methyl-4-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}butanal C21 H28 O2 Si 340.18728 339.18001 7.488 12 4
Acetaminophen glucuronide C14 H17 N O8 327.09438 326.08711 4.906 15 2
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide C17 H20 O10 384.10426 383.09698 5.49 20 3
3-Hydroxydodecanedioic acid C12 H22 O5 246.14582 245.13854 7.611 13 2
1228222 C13 H14 N2 O4 262.0944 261.08712 5.349 9 2
8-hydroxy-7-methylguanine C6 H7 N5 O2 181.05934 180.05207 2.109 30 8
Sulfazamet C16 H16 N4 O2 S 328.10084 327.09356 3.212 22 3
Estra-1,3,5(10)-trien-3-yl hydrogen sulfate C18 H24 O4 S 336.14097 335.13369 6.646 11 2
dopamine 4-O-sulfate C8 H11 N O5 S 233.03491 232.02763 1.546 13 5
4-[2-(4-{[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]amino}piperidin-1-yl)ethyl]phenol C27 H29 F N4 O 444.2343 443.22703 7.707 10 2
threonylphenylalanine C13 H18 N2 O4 266.12568 265.1184 6.575 9 2
N4-Acetylcytidine C11 H15 N3 O6 285.09512 284.08784 3.625 12 2
N6-threonylcarbamoyladenosine C15 H20 N6 O8 412.13277 411.12549 4.9 8 2
Non-2-enoic acid C9 H16 O2 156.11456 155.10729 7.013 14 2
N2-Methylguanosine C11 H15 N5 O5 297.1063 296.09902 2.916 7 3
10-Undecenoic acid C11 H20 O2 184.14572 183.13845 7.798 14 2
Nigakilactone M C21 H30 O7 394.19774 393.19047 8.044 14 2
MFCD20640990 C8 H12 O5 188.06783 187.06055 4.596 16 3
Isoprothiolane sulfoxide C12 H18 O5 S2 306.06085 305.05358 2.18 35 10
brompheniramine C16 H19 Br N2 318.07205 317.06477 3.214 17 4
ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate C9 H8 Cl N3 O2 225.02993 224.02265 1 27 2
N2-Dimethylguanosine C12 H17 N5 O5 311.12193 310.11466 4.115 14 1
4,7-Dihydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-5-yl hexopyranosiduronic acid C17 H22 O10 386.11994 385.11266 5.64 11 1
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside C16 H26 O6 314.17193 313.16465 7.26 19 5
(3beta,4beta,5beta,6beta,15alpha,16beta,25S)-6,8,15,16,26-Pentahydroxy-4,5-epoxycholestan-3-yl beta-D-xylopyranoside C32 H54 O11 614.36443 613.35715 7.36 6 1
Methyl (3E)-5-[(1R,2R)-2-(2-methoxy-2-oxoethyl)-5-oxocyclopentyl]-3-pentenoate C14 H20 O5 268.13015 267.12288 7.103 10 2
N-Isovalerylglycine C7 H13 N O3 159.08902 158.08174 4.362 20 2
DIACETIN MONOPROPANOATE C10 H16 O6 232.09387 231.08659 4.198 25 3
2-(2-Carboxyethyl)-5-(4-hydroxypentyl)-4-methyl-3-furoic acid C14 H20 O6 284.12501 283.11773 6.957 11 2
β-D-3-Ribofuranosyluric acid C10 H12 N4 O7 300.06956 299.06229 3.548 25 8
Succinyl proline C9 H13 N O5 215.07863 214.07136 3.716 32 16
4-(beta-D-glucosyloxy)benzoic acid C13 H16 O8 300.08351 299.07624 5.504 21 3
SECONAL C12 H18 N2 O3 238.13088 237.1236 6.789 8 2
1-Caffeoyl-beta-D-glucose C15 H18 O9 342.0938 341.08652 5.368 11 3
5-[(E)-2-Carboxyvinyl]-2-methoxyphenyl beta-D-glucopyranosiduronic acid C16 H18 O10 370.08863 369.08135 5.774 17 3
6-Hydroxy-1a,5,7a-trimethyl-2,2a,6,6a,7a,8,9,9a-octahydrobisoxireno[4,5:8,9]cyclodeca[1,2-b]furan-4(1aH)-one C15 H20 O5 280.1301 279.12282 7.221 19 2
Phenyl D-glucopyranosiduronic acid C12 H14 O7 270.07301 269.06573 4.882 23 3
5-[(7-Chloro-1H-indol-3-yl)methyl]-3-methyl-2,4-imidazolidinedione C13 H12 Cl N3 O2 277.06104 276.05377 3.286 32 4
Trolox C14 H18 O4 250.11957 249.1123 7.398 11 2
lactucin C15 H16 O5 276.09884 275.09156 7.334 14 2
N-Acetyl-L-aspartic acid C6 H9 N O5 175.04748 174.0402 0.961 30 6
6-(5-Hydroxy-2-methyl-4-oxo-1(4H)-pyridinyl)norleucine C12 H18 N2 O4 254.12574 253.11847 4.279 34 4
Artesunate C19 H28 O8 384.17701 383.16974 6.615 9 3
Xanthine C5 H4 N4 O2 152.03302 151.02574 1.272 27 3
L-alpha-Aspartyl-L-phenylalanine C13 H16 N2 O5 280.10493 279.09765 4.268 38 4
Tetradecanedioic acid C14 H26 O4 258.18218 257.1749 8.121 25 3
Xanthurenic acid C10 H7 N O4 205.03675 204.02948 4.669 12 3
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide C17 H22 O11 402.11473 401.10745 5.62 17 3
asp-leu C10 H18 N2 O5 246.12066 245.11338 3.997 28 2
5-Hydroxy-DL-tryptophan C11 H12 N2 O3 220.08399 219.07671 1.81 15 3
Leu-Glu C11 H20 N2 O5 260.13632 259.12905 4.488 31 6
N-(4-Hydroxy-3-methoxybenzyl)hexanamide C14 H21 N O3 251.15124 250.14397 7.723 11 3
3-(Carboxymethyl)-2,6-dihydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl hexopyranosiduronic acid C20 H26 O12 458.14082 457.13354 6.684 16 3
Aklavinone C22 H20 O8 412.11502 411.10774 3.73 9 1
4-[(E)-2-{3,5-Dihydroxy-4-[(1E)-3-methyl-1,3-butadien-1-yl]phenyl}vinyl]phenyl hydrogen sulfate C19 H18 O6 S 374.0835 373.07622 4.893 19 6
dihydrophaseic acid 4-O-beta-D-glucoside C21 H32 O10 444.19794 443.19067 5.616 14 3
Methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate C10 H12 O5 212.06773 211.06045 6.544 19 3
(-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside C18 H30 O9 390.18758 389.1803 7.623 10 2
(Sulfooxy)methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate C12 H16 O9 S 336.05041 335.04313 4.187 35 2
4-(2-Chlorophenyl)-1,3-dimethyl-1,6,7,8-tetrahydropyrazolo[3,4-e][1,4]diazepine C14 H15 Cl N4 274.09773 273.09046 5.603 11 1
Tauropine C5 H11 N O5 S 197.03507 196.0278 0.955 21 5
5-(3,4-Dihydroxyphenyl)-4-hydroxypentanoic acid C11 H14 O5 226.08334 225.07606 6.91 13 2
2-(2-Carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl hexopyranosiduronic acid C22 H30 O10 454.18229 453.17502 6.943 7 2
N-Acetyl-L-tyrosine C11 H13 N O4 223.08364 222.07636 4.71 11 3
thr-tyr C13 H18 N2 O5 282.12056 281.11329 6.28 6 2
5'-Oxoinosine C10 H10 N4 O6 282.06092 281.05364 0.994 29 8
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-glucuronide-O-methyl C18 H22 O10 398.11987 397.11259 5.64 9 2
Glycochenodeoxycholic acid C26 H43 N O5 449.31251 448.30523 7.697 27 11
Buclizine C28 H33 Cl N2 432.23433 431.22705 7.787 9 2
Cholic acid C24 H40 O5 408.28605 407.27878 7.829 15 3
ascr#13 C14 H24 O6 288.15631 287.14903 6.952 15 2
AC-ASN-OH C6 H10 N2 O4 174.06344 173.05616 0.92 19 5
6-[(Hexopyranosyloxy)methyl]-6,12-dihydroxy-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadecane-9-carboxylic acid C25 H36 O12 528.21893 527.21165 7.182 21 2
alpha-D-manno-heptulopyranose C7 H14 O7 210.07322 209.06594 0.845 9 2
3-Methoxy-4-hydroxyphenylglycol glucuronide C15 H20 O10 360.10423 359.09695 5.282 8 3
2-Hydroxy-7-methyloctanedioic acid C9 H16 O5 204.09907 203.09179 5.368 12 3
Deferiprone C7 H9 N O2 139.06297 138.05569 1.948 10 2
Diphenol glucuronide C12 H14 O8 286.0679 285.06063 4.797 11 3
2-(Benzyloxy)-3,4,5,6-tetrafluorobenzoic acid C14 H8 F4 O3 300.04058 299.03331 4.174 29 3
dopaxanthin C18 H18 N2 O8 390.10486 389.09758 3.902 16 6
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-methyl-3'-O-glucuronide C18 H22 O10 398.11985 397.11258 6.993 12 4
4,4,4-Trifluoro-3-phenylbutanoic acid C10 H9 F3 O2 218.05499 217.04771 0.808 12 3
gibberellin A2 O-beta-D-glucoside C25 H36 O11 512.22403 511.21676 7.435 13 2
sn-3-O-(Geranylgeranyl)glycerol 1-phosphate C23 H41 O6 P 444.26262 443.25534 7.83 18 4
Febuxostat C16 H16 N2 O3 S 316.08952 315.08224 2.179 28 7
MFCD02728197 C14 H20 N2 O4 280.14128 279.134 6.837 13 2
Mefruside C13 H19 Cl N2 O5 S2 382.04164 381.03437 2.59 31 3
8,12-Dihydroxy-2,2',2',6,9,13-hexamethyl-16-methylene-6'H,11H-spiro[10,14-dioxatetracyclo[7.6.1.0~1,12~.0~2,7~]hexadec-6-ene-5,3'-pyran]-6',11,15-trione C25 H30 O8 458.19597 457.18869 7.833 13 3
5-Methyl dCMP C10 H16 N3 O7 P 321.07173 320.06445 3.629 25 5
1-(3-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid C30 H31 F N4 O3 514.23959 513.23231 6.743 9 2
INDOLEACETYL GLUTAMIC ACID C15 H16 N2 O5 304.10495 303.09768 6.551 9 2
forchlorfenuron C12 H10 Cl N3 O 247.05052 246.04324 2.187 16 3
2-Amino-5-[4-(carboxymethoxy)-5,7-dinitro-2,3-dihydro-1H-indol-1-yl]-5-oxopentanoic acid C15 H16 N4 O10 412.08671 411.07943 3.906 14 5
aplysin C15 H19 Br O 294.06091 293.05364 2.874 12 3
HC Blue 1 C11 H17 N3 O4 255.12104 254.11376 4.408 29 4
Taprenepag C24 H22 N4 O5 S 478.13048 477.12321 3.87 9 3
(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-6-(3-Furyl)-4,12,16,19-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0~1,14~.0~2,11~.0~5,10~.0~8,10~]henicos-21-yl acetate C28 H36 O10 532.22966 531.22238 4.023 24 4
Teriflunomide C12 H9 F3 N2 O2 270.06094 269.05366 0.837 11 3
(3-Iodophenyl)acetyl chloride C8 H6 Cl I O 279.914 278.90672 0.625 29 4
Glycerophosphoglycerol C6 H15 O8 P 246.04977 245.0425 0.816 10 3
METABOLITES_END
#END