#METABOLOMICS WORKBENCH RCMDIPAS_112_20240712_040510 DATATRACK_ID:5004 STUDY_ID:ST003333 ANALYSIS_ID:AN005460 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 POSITIVE
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_P DR_MEENA_DIPAS_SAMPLE_B2_P DR_MEENA_DIPAS_SAMPLE_B3_P DR_MEENA_DIPAS_SAMPLE_B4_P DR_MEENA_DIPAS_SAMPLE_B5_P DR_MEENA_DIPAS_SAMPLE_B6_P DR_MEENA_DIPAS_SAMPLE_B7_P DR_MEENA_DIPAS_SAMPLE_B8_P DR_MEENA_DIPAS_SAMPLE_B9_P DR_MEENA_DIPAS_SAMPLE_B10_P DR_MEENA_DIPAS_SAMPLE_B11_P DR_MEENA_DIPAS_SAMPLE_B12_P DR_MEENA_DIPAS_SAMPLE_B13_P DR_MEENA_DIPAS_SAMPLE_B14_P DR_MEENA_DIPAS_SAMPLE_B15_P DR_MEENA_DIPAS_SAMPLE_B16_P DR_MEENA_DIPAS_SAMPLE_HA1_P DR_MEENA_DIPAS_SAMPLE_HA2_P DR_MEENA_DIPAS_SAMPLE_HA3_P DR_MEENA_DIPAS_SAMPLE_HA4_P DR_MEENA_DIPAS_SAMPLE_HA5_P DR_MEENA_DIPAS_SAMPLE_HA6_P DR_MEENA_DIPAS_SAMPLE_HA7_P DR_MEENA_DIPAS_SAMPLE_HA8_P DR_MEENA_DIPAS_SAMPLE_HA9_P DR_MEENA_DIPAS_SAMPLE_HA10_P DR_MEENA_DIPAS_SAMPLE_HA11_P DR_MEENA_DIPAS_SAMPLE_HA12_P DR_MEENA_DIPAS_SAMPLE_HA13_P DR_MEENA_DIPAS_SAMPLE_HA14_P DR_MEENA_DIPAS_SAMPLE_HA15_P DR_MEENA_DIPAS_SAMPLE_HA16_P DR_MEENA_DIPAS_POOL_P1 DR_MEENA_DIPAS_POOL_P2 DR_MEENA_DIPAS_POOL_P3 DR_MEENA_DIPAS_POOL_P4 DR_MEENA_DIPAS_POOL_P5 DR_MEENA_DIPAS_POOL_P6
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
Nadolol 12694340606 19826718899 14912374659 9893441078 16812851046 4725516749 23985067105 25345487169 22381702165 8489979920 12179183500 7628486924 11816858787 5022746242 4801715029 9356967496 51693665834 37746710641 25488428073 10358727323 12705376796 7026747344 21348105316 6415132653 23880004792 19715293721 10852629326 28116366295 6971053613 8603871051 15143509383 11034319963 23626702188 22619826074 23295574339 23375465076 21709043801 22781783055
(2E)-octenoylcarnitine 13606121635 12327556747 8986021335 8610480760 14535303525 5165367227 11655057096 12265407231 11982198584 5378016021 6958942040 8431195211 5472592905 5872404685 30519110210 12558547637 27299262795 12135333257 21307953442 16452209400 12346542152 1783275088 9088911506 5501306686 19834645305 9403790367 7915973316 13407832989 11173354900 5234519485 6941869908 16912307279 16372626229 16324859927 16390722564 16198497693 16120774282 16240194951
Leu-pro 14832521184 14671810926 17417992736 15998890156 19659671808 16500006670 18807608898 16879414136 17058157658 19951449279 23714902963 23601974659 16271149782 17209057913 16558286831 17180228362 18081121725 21804001750 14889919374 2056056777 18965619376 14833687841 14840806140 17362227632 21649250552 14246319705 11649325211 15334209386 495884334.8 15859534830 21738630670 14283518137 15908890296 15561081475 16355608487 15529864852 16200168129 15614355273
N~2~-[(2E)-3-Methyl-2-hexenoyl]-L-glutamine 3182463113 2025666812 4337910727 2674311950 1215868852 792756302.7 2214748964 10667364005 2420786082 2625946748 1974706650 3892461032 1926249803 1922507274 511075997.8 3554915891 12431152241 6979332117 6233080149 3703538272 8235334422 1190384339 6440581990 3757440855 16768710917 5213010733 4677075113 3321732016 7241700087 3181508625 13038527180 6088543676 7186409259 7108330530 7273260747 7046277075 7046699791 7193801553
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio)butanoate 8211835173 19673248352 6758608748 10696167745 10359601995 14778649118 4901127894 11114466858 5077870254 20660258223 5181829525 12052219313 5286945928 3926989666 566072246.6 8407112625 9675944711 12848787180 10615733428 12750303378 8979857906 5468482616 13026835295 13886889561 5229113921 4503561387 5350974870 4052641699 7177515293 5347578868 6207093515 20128734118 10352669783 10149925818 10367968995 10201115568 10283204947 10189949243
C17 dihydro Ceramide (d18:0/17:0) 587553030.5 2594452302 5416363491 3487590573 5557135778 3004122761 5515790380 5680940756 2606870660 6594768533 5120773423 2581407576 13470339141 4459402371 75728396618 2757846701 4153048983 7475426801 6387975139 2642926838 4611372091 7722751758 5270374097 9607522938 8502617246 5890934278 17889361540 11775060905 14980318842 4513378839 4162556487 20702351167 3382803982 3399574252 3464205055 3291729992 3380673251 3440731130
(2E,4Z)-decadienoylcarnitine 1984143984 1431919208 1865592863 1686333624 1463624874 1057214726 3806936811 3209266584 10070031736 1727204942 21539778979 3524154700 11225883670 1691954693 1063858258 6069533486 4963225790 5549563331 3130944873 2879746390 2646206682 2484657885 2924916018 2398942709 3064137465 2777432144 2019599934 3428783074 1403373901 2003499369 2131792200 1752556162 2905973957 2886783736 2902127999 2869063971 2868711418 2868736340
delta-guanidinovaleric acid 1756427619 4435534180 8236603959 2638120451 8414515790 1302550699 6560134631 3391718654 10001756334 1146965731 6298353899 4109018478 7864553907 1391853112 444748091.2 4657190515 3252515116 1664700821 3789529893 2673803975 1285326653 1907760901 2667138719 3561138892 3145033530 3216070328 3201958189 3634191520 6609631816 2070918956 1496009072 4019406210 3443833869 3450516562 3373926883 3421447520 3506235890 3515912860
cis-4-Decenoyl carnitine 6526228957 7415404851 6405145071 5698230598 10711398586 11176115591 10291237348 12480057930 8192740157 6211676817 7289315882 8140174752 5369322243 6427952796 7682070490 14709057206 11835000646 8844082425 8347731773 5327964324 6378219016 1652969984 7066335057 5721800314 7947095969 4526117445 4942555672 7637435421 3074805373 4364416597 4031080757 5849879021 7948282210 7630284576 8082993971 7637676843 7635258681 7668446173
lentiginosine 1126550699 592357515.2 2931159591 858809763.9 2384320918 2217509689 1282827483 2114214059 1545687849 2145968639 1052908574 1334817846 1592408700 1334648579 10281423310 956570587.7 2761006190 3470824104 7065586018 4266043894 928900016.8 361901943.3 2311635257 1072049153 5329234905 1700444481 1128076926 2164169613 7064266172 829934714.1 1657589767 3966118391 2598949943 2604247606 2547679828 2561257476 2636818117 2646123259
apronalide 5978029400 5859391164 6667076179 6133387445 4546954793 5078390794 5264617107 4346102593 5179128762 3005632005 7516224874 5170020663 4147478036 6622480308 10378250876 4657944301 8890579250 3680430438 6608710889 5980614020 6062786575 4787637351 4896269854 8865549110 7306477552 4846636266 8035874356 3709904824 12067142322 4915998401 9872838405 10079291113 5458674394 5310476684 5599162088 5272403610 5303999609 5419837432
Buflomedil 10586514851 4270843218 11480292205 8631071248 3459034013 17414588688 13476854677 4882374088 7807529791 17376785843 1882776051 3929770408 7473958613 4444086706 489299790.5 5218558168 1826359537 8139187268 7159755841 6151633859 2211549927 25742581598 2881987986 5363190622 1384523886 8652868446 1331360877 4229765648 3423829050 5612613994 2051160821 2935270390 5268935086 5191991905 5283670885 5201643866 5171562099 5248664531
5-Nitro-o-toluidine 3155257978 2937940283 2272070635 2230253764 3443843895 8133484752 2071413960 2756406458 4046772746 4925944346 2485459221 2501637049 2770745732 6205575516 5959225940 4068720248 8971261652 5791230540 4771225022 3916158182 5370334213 6432640340 5820437342 14247667789 2802832259 2886376779 4178925156 4124958008 6702620707 3736274284 11183829829 24866134299 4204175882 4170538549 4168627557 4092716446 4274549491 4135903934
C4-Carnitine 8309953328 4553991198 4680218472 3913847411 3660343043 7925403280 6555236451 5048639700 5739936751 4817609728 5866257637 7452689456 3259958394 3248065538 8751241881 5912446692 9825677217 6656488096 4771563461 324003701.7 553939156.4 341888478.5 2769985614 276701777.8 2601307104 5692857827 517229768.4 4716699172 937473374.8 4284988921 115188908.4 1843399112 4956440146 4818234697 4984372581 4824959583 4763681949 4921838253
Hippuric acid 3088776237 3845000294 9297436423 6178458894 2723659555 7554147141 12363372217 3656207472 6470219141 5584063362 5035286284 7978901160 6985041496 7588150282 5497020256 6596264437 9942034361 848499713.8 5975680090 8128603007 2964503379 5972656467 5021705537 4078316497 1347968367 7261495013 2905394492 6026484125 6169376414 5594451711 1730173911 9727939098 4973962997 5287296270 5058828241 5059595701 4848792274 4766428393
N-[(2S,3R)-1,3-Dihydroxy-2-octadecanyl]pentadecanamide 391627394.9 1460193264 2924631261 1950381913 3119497135 1295098815 3045500055 2490692924 1286267779 3125573392 2655982202 1306662998 8091462461 1771180985 49831090753 1380894920 2599053490 4568714160 3974916853 1252725219 2658198401 4678711943 3215164308 7442459223 4381499943 4086429325 11040261393 6775472143 10069271414 3857998407 2350079155 12171856974 2273383177 2235315767 2232783578 2088653695 2261027893 2190620150
L-Phenylalanine 3264573529 3840623010 4822724668 3265568404 4906348346 5389018993 6818869434 4438721123 4324781657 1989932490 2947776499 3251161656 5343137173 2604891339 2.33414E+11 4829739384 4773875172 3379665218 3978484722 2840739368 2200739148 2376503226 5718096048 1828882865 4284019598 2491792194 2803671867 2683351582 2383388875 2752504757 3017861352 2298139170 3518059428 3505470526 3465105516 3536626519 3522719691 3508767960
N-[(2S,3R)-1,3-Dihydroxy-2-octadecanyl]nonadecanamide 266668789 1605139365 2933854872 1893536352 3135958983 1772128118 3352529113 3677175908 1541208154 3936420662 3003032563 1397148409 8216649453 2578458733 41014517086 1542994163 2234028411 3558905867 3123373160 1354336076 2432913315 3700393766 3056524855 3662980767 4936896059 2091411386 11245333674 7435944592 6357710707 1776134376 2111827238 9943405215 1677377248 1608701534 1616762661 1619179191 1597703563 1655776298
N6-Acetyllysine 1047203761 3156677.567 467156153 742101709.1 2657196094 7568659.875 4582112594 841207212.6 446156466.9 157471165.6 1206553015 2564682737 7020011991 84020842.15 272885013.9 465124641.9 206401037 81100570.78 231060034.7 37242749.69 15654212.08 67146564.43 145951285.4 106105770.5 160991099 111755904.1 266436275.1 194086795.1 70112528.3 189683319.1 42369372.89 23883596.94 511332440 512634104.6 509008160.9 495667474.7 522665031.6 506025974.8
DL-Stachydrine 2773829926 3452459512 7179026545 2195419675 16161895663 9697259547 7901602936 3492202345 5997903362 5864817312 2311409714 3504724592 1879778500 20132784755 7120148811 2736936003 1410937106 3734163277 4868805615 5998764362 1426423531 2403810887 6884874675 7974266375 6946433469 886569134.8 2407894284 5074587446 23324051896 4411570377 3265217514 6657192109 4809131346 4824105615 4943031992 4824947630 4582313737 4683765194
Acetyl-L-carnitine 533490627.5 1287938461 825176322.7 402981547.6 1665735164 1478881301 1446975042 1376751382 642534782.9 2980745626 594470668.9 490537163.2 454753238.2 24931215394 97002087555 1643015571 4401777550 671761874.4 3237543046 439157642.4 272407300.8 107681820.7 260355797.4 106750263.8 5720215917 422459209.3 356002280.2 1264725640 7821726416 162350084.7 802640281 14532521697 2221104157 2223294186 2193863897 2180475891 2215014719 2211297373
trans-3-Indoleacrylic acid 3582254734 3456399254 5262978386 3398652693 6545520635 7380442296 3946041913 4622779653 4718971594 2344748900 3959791606 2909446194 4449056806 5597337936 1.69817E+11 6076232101 3926557433 3099387518 3235518477 3370578738 4568913715 3133812295 6297916778 2399459682 6514517504 2536534114 3087263796 2945285495 3480788619 2803609341 4987438640 1573955699 3230087141 3217718982 3323995085 3238410783 3214545083 3244434054
thr-pro 3806454652 1921042349 4323981427 2481092107 6600074591 1526468456 6627705635 2019891861 3560736032 5335343446 3812877633 4015059226 6076408429 3206694672 327329792.9 2104925329 4190434287 2762511153 4463418243 3019833737 1739215545 2148096172 2020138353 3651997315 3018090272 2400886875 2717695778 2715491450 484312041.5 3288404149 4261234247 2484488030 2794058775 2842143718 2791593915 2782699983 2893094160 2786330788
THTA 889515288 315013616.9 928883483.3 525412241 75410070.67 225437938.7 402773613.4 1278706899 638588302.1 1002437499 444288230.4 1257789776 735298525.4 577773368.3 362769518.4 904899741.2 3599008450 1057356218 971278955.3 2832776316 1750229200 1407518474 1391901270 1751989002 2607842677 1447758972 1866419576 1087472069 6328593491 1799061167 5647582753 1458154098 2026485706 2012970637 2053903886 2014283146 2068509422 2009562841
Hexylamine 8125379330 10237558305 2529588274 1771356442 5270535498 4872725562 3553297519 1652287150 1599986943 3016554040 4591502426 4732719730 3670602064 6388772724 7813087329 1661240226 1893909328 2209730851 1975669778 7236506238 10434410927 12979608797 1373351878 16018578764 2495649318 2855852454 7316491218 4944332816 19822137219 4200408513 2449037950 12269075500 4560035474 4530327587 4478885886 4403363648 4655989323 4649709957
3-Hydroxy-N-[(3S)-2-oxotetrahydro-3-furanyl]dodecanamide 2965498386 9129605681 3425049965 4637830729 8084271237 7435317886 4428516129 3911541704 2793253967 10141914005 2820018130 5589194615 2947087127 2653142611 401942561.6 5958595320 6265639730 2930461965 3158853804 4116366463 2684177199 2892045087 4922973907 4545094595 2109468996 2130344756 2230589955 2310618128 2196454684 2071796553 3039316977 5023217654 4246192777 4233735622 4180478919 4237595952 4179281151 4238243649
hypaphorine 2645293133 2682643160 3410634574 2798353276 3621832898 1994509567 2959628422 2974434311 3580446307 3319074217 2762988295 2555835752 3259032541 6034708799 40520678679 1984278648 1608870519 2585447453 4420335660 1660182121 859720035 2857832656 3420193654 2497894027 1655387136 1731247645 3580059806 3817783878 6677002796 3299351885 2089338670 830660804.3 2591038484 2534467516 2627434479 2525707147 2599435938 2582780283
2-methylbutyrylcarnitine 4441227339 3586954850 3281084929 913153173 3315047397 3505741531 2657606877 2087653839 2900672254 3657130231 2411310879 1931885434 1335976709 4256109080 3379373657 3399269896 3332771747 3788387820 3741215325 1775072543 2181277476 484560413.6 1235025747 430326662.8 3148239607 2046132267 1606722717 2392871192 711011701.1 733851738.9 846880773.8 1377915888 2484976857 2442205834 2432216215 2435012973 2483863835 2456892877
3-[(6-Oxodecanoyl)oxy]-4-(trimethylammonio)butanoate 2254733492 2291703703 1958130546 2026927449 1651815612 1940276506 1500237858 2682212971 6649055955 1757248241 1934100048 1907172960 1178113913 2287727620 632930868.8 1841962448 4147481730 2376858872 2537113675 1900455311 2441518142 1311147833 2194150539 2317319244 3432097096 2003138711 2612199028 2115393288 1891836652 1602839377 3646377533 1440464325 2273834001 2289388245 2264561455 2298279019 2246870068 2281728823
N-Acetyl-S-2-hydroxyethyl-L-cysteine 2132254513 509473093.2 5347313913 1849822342 8245451868 3325429144 4846234145 3815156678 4268291626 2643958949 1377073175 4615791598 5017442036 8138410972 396095836.6 2545986671 164747491.1 651659118.1 810189791.5 4276243673 1918926095 1385943555 401420431.1 624324933.5 898151721.6 1942508914 568586727.6 500978299.7 1504643652 791083823.2 3542771137 175903202.7 2883079224 2873038889 3009916931 3099166486 2701672681 2723621605
(3R,5R)-1-Methyl-2-oxo-5-(3-pyridinyl)-3-pyrrolidinyl beta-D-glucopyranosiduronic acid 1213290058 695247004.8 41742253.3 765745304.3 561443487.3 1171116702 508628614.5 271838885 308541402.8 841420614.4 2878439377 3063408399 765714584.1 2884927013 21440040.01 280776450.6 461411281.4 2673955750 490995736.4 1105241137 1578979655 1485428116 555704229.9 1438825596 566094679.6 1183010686 1089585360 1012586034 699637496.9 1126988536 1948695274 837136773.6 1503406623 1521411695 1546087334 1462567769 1524679197 1570919574
L-alpha-Aspartyl-L-phenylalanine 333713153 452368864.1 441631861.9 792243983.1 286149312.9 1002093745 293896833.9 1522494507 547305275.4 709986628.6 1475349703 3000068548 446987969.5 821319008.6 97061291.72 633485360.8 868367001.5 3193867083 550021442.4 296224308 765722186.8 360425747.3 265148968.9 434853585.3 596428705.6 557408237.6 485721916.9 334597928.6 335531422.9 283241332.5 798097814.9 101807171.2 1072079152 1042200246 1082700964 1046421723 1055352720 1064707139
homomethionine 907763422.5 371749254.6 881286898.4 640693484.3 568057344.5 415012662.3 1015936460 1356232561 778004116.3 1249252161 587828944.9 1717568899 1070689076 718948055.4 712874247.7 1160490591 3086165856 793371581.8 1206549720 2528598048 1955968506 1415502986 1593408885 1682754194 2908508448 1822560213 1937862754 1210809311 5936135830 1945589332 6070485253 1367191818 1921615811 1938627640 1907051136 1902529974 1973409760 1891375292
L-Pyroglutamic acid 2300350946 1052629766 4217736657 1485970943 5923451744 4819160948 4194331074 2005663507 3533165276 1361262519 945119818.5 2124877956 1728160192 4923905097 2664186116 1520099886 2498663758 3207942593 4904836640 1827539135 2415045471 1943077371 430986995.5 2131529624 652798057.6 2154642397 537888644.5 950104827.8 2823020975 895615140.5 3132190449 13662660115 2777011319 2774716208 2720691765 2811168856 2778892456 2674938404
Alizapride 1227043280 1026915315 1309413548 1177165858 970331944.9 521195348.8 562077142 1033031959 779274504.2 1246750816 862765492.8 1595274819 1082355118 319883800.2 940316306.1 1413757880 1111513186 2425076063 567049674.6 1635184493 1212328668 1473393528 1610388817 2418178515 1169976903 1414179403 1766171317 1763032233 852076647.2 1297009053 1770770073 675504018.8 1284300749 1263920184 1271794341 1247493842 1269977965 1292662369
N~2~-Acetyl-L-ornithine 550731550.7 134397820.3 379927874.3 358134796.8 1368182269 26245837.05 2710111858 587032252.6 312622524.6 390513204.8 852828462.5 1692505897 4079697966 123384265.5 3624966946 350105113.6 186673404.1 168839117.6 258125636.8 60441070.08 24381981.21 77377693.15 138754111.2 154562330.1 198156406.1 123880849.3 273527784.5 213953486.8 346236260.9 244989516.6 91665471.87 65580775.13 356854480.3 367780859.4 362589485.7 346927884.5 365683066.9 357233280.7
N-(indol-3-ylacetyl)glutamine 621378367.5 1119031219 1095556175 1243214124 879776033.9 1985654014 1471428468 1123666589 1489240388 1338447715 5862773855 4367441746 2308870174 3263786744 43876002.52 968434758.3 1455930059 3680807009 816409005.8 216056728.4 1159227035 336414496.4 1576513756 1043348675 818709222.7 1118116520 535593680.7 642571681 538288825.1 514878629.5 1603421095 181416687.9 1183367535 1194056149 1222062952 1177656937 1203522449 1185548913
D-(+)-Tryptophan 1826921473 1871578735 2701432679 1796252743 3255630906 3216725241 2162579646 2537492957 2422711828 1314225942 2248238545 1564344111 2605388489 2825626182 84517973917 3142734156 2509923460 1805455582 1867166317 1696246856 2351204814 1538637251 3599286556 1222712737 3476469474 1505335067 1623681256 1628192979 1598712685 1474007140 2617156123 675958333.5 1767631948 1761601795 1784553052 1732937997 1765040749 1779450647
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate 1943643198 195185032.9 1357416847 1167215705 2061667314 1842211767 1199222410 1941884020 1070927945 1094136314 1594169702 1318538544 1079798422 1466536025 1442310423 1283591744 310722174.8 2912130728 537526923.4 123410177.6 225511656.3 122076425.2 391005640.1 82265565.1 298585261.1 5235524.879 157582542.6 212875553.6 98231288.44 119967763.5 142071071.8 453484040.4 1348341415 1342336871 1398591012 1341935294 1346908973 1341865443
N-(3-Carboxypropanoyl)methionine 1147061414 468514068.9 2232632891 878665912.2 3764928187 2418276684 2964694517 1585945243 2418139597 1618605014 726905854.3 2273284850 2192503988 2993471615 156625187.6 1060424455 280649041 2202654804 763867464.1 1896218229 1243205265 364315356.2 155427894.1 209543634.9 256927288.5 958062859.8 150871200.6 150656427.1 206977050.8 223361673.1 2187726188 75443817.77 1372376170 1361383692 1359288248 1341852197 1376561082 1373740504
Indole-3-acryloylglycine 5735789719 2639760102 4095935714 6103884501 1184046728 1491194556 4707439010 2063784128 4099464809 1472511162 1944615605 3948537843 2112177574 1015412981 164671509.8 2986967135 2038290558 8955062.292 1145249776 3311595550 1208386732 2124118542 1031615709 1921717126 546480739.1 1612512324 2845543615 1150214182 772116310.5 1241719609 318228631.1 540905375.8 2067183472 2027030326 2101187983 2068585422 2069820635 2029494474
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid 720175404.4 19364019.86 27680226.9 308892025.5 47408426.8 1816897237 3101919.272 561880403.6 25980684.44 3264920752 643934010.5 1304585479 292290295 1555856912 613381734.9 78827360.65 484501795.3 2808145940 1731349072 185627581.9 3002247619 2679770031 731684110.2 2076730659 1829315685 2413812152 771956912.7 692279428.9 2806086426 1576508558 1792019529 193602691.2 676356294.5 664837850.6 715550008.1 661479411.4 689960333.9 669121484.6
2-Amino-5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 537724362.7 388402212.4 417769941.9 633383832.5 314707652.9 87036038.79 356496318.5 435829768.6 396722482.3 240533517.6 239254129.1 272951090.9 384394826.5 84397881.59 82557516.65 312892893.8 983491931.6 2061886889 544647648.5 844641534.9 831029771.3 468737671.3 680642640.2 534753419.1 382697283.9 1195714142 608976486.9 748415536.4 174031411.1 670691901.4 290558458 167032200.1 888106419.5 876298360 890799141 867790193.9 876328840.2 886503315.7
Trigonelline 3103179000 2465628255 3290305874 1924583146 1844841124 971216764.6 2494442414 1881265655 3199542206 2021512956 2599922613 4205276639 2600428209 964811857.2 244081917.4 1016582883 838218305.1 2577387332 1435190517 5150720107 1320974325 1395222082 1069501635 1222142252 1586968162 2370944874 1605940341 4506671974 8112674634 1704235216 2909713020 18479452238 2038142479 2041840838 2088393608 2044772775 1968824567 2008360364
Abacavir 323318159.7 239405672.8 321916249.5 445883269.8 288847707.7 71785532 469174352.9 326200332 501649206 154437726.7 170832385.5 214416808.5 268067162.6 151662964.7 56032900.45 201432761.1 988309885.7 1533816650 401823464 822147154.8 1036017527 177926838.1 560096736.3 531379384.6 641188990.6 875406754.6 512238918 889722942.5 229665374.3 414541490.3 293767018.2 419932366.6 959045090.1 958215108.2 956090471.9 953766210.8 957537693.1 965356224.6
L-Tyrosine 2074458464 1440499899 2335982055 2052817016 3411528897 3180167524 2344935355 2036828578 2238958522 1103588993 1444488199 1536994022 2543704063 3148920155 64008226808 3266498351 1252058349 1103952489 1774022535 2435080652 1337746319 1514986721 2386049056 1580828228 3393453347 1171655457 1423172901 1022040050 4776631135 1483557581 2986116689 1855134921 1694547168 1653892779 1697288487 1627559756 1698084324 1687482431
N2-Dimethylguanosine 1632331189 1666987628 1433289330 1747736070 1478654754 1862660702 1756290325 1637882335 1553153259 1681433630 1752843338 1614162853 1510408073 1803070899 285297586.7 1912152962 1881594659 1912296187 1688349258 1657544432 1866046229 1590606895 1458041809 1817987995 2272651216 1838989221 1784735935 1381561743 1171677992 1484356452 2192854075 699819186.2 1691282836 1656550194 1711390176 1661137668 1649650192 1683742253
3-Hydroxy-N-[(3S)-2-oxotetrahydro-3-furanyl]decanamide 1188515474 1097638321 847163504.2 553773608.4 1430831935 173021743 1164033176 1322368837 1002015816 473131194.5 494009198.3 681715126.8 882628991.8 187595967.6 661526055.3 734810185.3 1327568915 2251656816 1330072434 1632271879 1081087229 257622962.2 1054610642 457480408 1588153360 594993533.5 1145298841 1129567030 988223868.3 295143687.3 373618315.7 441218401.2 1288219379 1314862316 1284042829 1315753242 1225386361 1314683959
trihomomethionine 487677838.4 219303290.5 451814578.9 226205836.6 126466040.1 143222076 362570283.3 926307374.1 329100929.7 724114504.4 199621219.9 271988273.4 507445376.8 207299140.2 156073218.5 325322915.7 2582190874 969034178.6 762193997.5 736612153.1 1210683395 240332789.8 1042042178 389720724 1922575146 755416975.9 902034070.1 731475325.2 558966211.1 560226960.4 1680004229 457976619.8 1101337477 1103932277 1089285359 1091047684 1081912220 1100401147
5-guanidino-3-methyl-2-oxopentanoic acid 322981070.3 27147870.54 118190532 269227294.2 127416464.3 894397382.9 81332672.72 632567806.8 122906264.3 1284125170 504196965 745985206.5 503692195.9 528236787.3 257377865.8 91282742.77 651747229.8 1800109919 1110390115 507856041.2 508179695.4 1006929001 491951906.7 839317301 1263996202 855398191.9 562163747.3 839512565.8 1361991752 982767865.8 735596635.1 570335582.4 701493691.5 690472733.6 707613060.8 680478011.4 713465725.2 694104215.6
3-(2,3-Dihydro-1-benzofuran-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 650152392.4 286909010 227699069.8 391252113.2 210862823.6 639834277.1 159327955.8 1333889119 374661970.4 271772237.2 809546629.7 1922699561 188137898 249087737.3 225612337.1 297660488.3 216108765.3 2282882594 340601823.5 307384824.9 523083298.1 148322375.8 91991739 169168848.7 426176374.4 205057118 255681733.3 218109033.4 199712477.8 172338458.9 403314299.9 82972491.85 519839877.7 519625374.1 537440877 494397074.9 530768928.3 515216271.2
Pregabalin 1382294229 1188756668 1081575804 1801287297 1322971275 865195497.4 675961256.7 841366347.8 1231698936 432215676.7 2296342715 1759565392 1397724324 1486481110 1924479368 1919721135 1620460916 1248071117 1681461169 982849490.5 1562512672 2519441033 2515015716 1799175177 1418582849 883442833.7 1235532823 1913765296 1749091558 2396145502 712300023.6 1692753042 1288102590 1281069927 1334917335 1257137447 1299151351 1304593930
9-Aminononanoic acid 866143490.4 904332978.6 296794906.8 1160020013 260211061.6 195194132.5 671034648.7 172286267.5 258566887.8 110982651.7 936494138.8 324795292.4 2281821258 279050767.1 265747357 903794964.7 418111148.6 197743333 465024369.7 117097727.8 254358483.9 370051388.3 637176354.8 263198816.7 346785774.4 192084935.7 293227658.3 359675619.8 140704798.7 524785034.2 122104609.1 153754734.1 465301438.4 417196199.4 454434181.6 472648890 420714354 391718745.7
N-[(3beta,7beta)-3,7-Dihydroxy-24-oxochol-5-en-24-yl]glycine 290969919.2 149924244.7 576185.4821 293351876.6 10799429.6 1931729621 977958545.8 94730901.76 888328883.1 252867141 252933795.4 762056527.2 2563434045 852341843.6 203062759.9 969416869.1 327105636 10492887.24 272829729.4 571978481.5 18878315.31 267417653.3 233673650.5 268979287.3 29533954.09 590302391.6 4951598.206 445235267.3 81670030.47 151033402.8 395370585.8 112848875.4 211318637.1 211639352.6 211475633.2 205556191.1 210406065.6 212400602.7
4-Hydroxyprolylleucine 394192676.8 983469918.2 878263825.5 749907024.2 230106110.9 448563703.8 388043112 703876616.7 628810324.5 1258874544 644518528.3 381056203.5 898874246.9 384340927.6 195359608.3 665639732.6 1931504827 776150950.5 807771384.9 208043132.4 632910162.4 401284557 740586499.2 312260304.6 1523658240 896867497.6 657425920.6 636568472.1 510968399.3 654644790.3 1571432359 380314075.5 981031639.7 959438366.9 989931581.7 967025133.1 980981410.2 963915114.1
4-[(3-Acetamidopropyl)amino]butanoic acid 1457339659 1583093127 2551870939 2129866926 1319952565 2349650447 1684578305 1692027804 2508280499 1278526238 1569854746 1156954811 1269500470 1299726951 1551664874 1202984448 2827295451 1486869153 1508928940 2134520469 1551856987 1205692244 1945803182 2929166244 2767280199 1604700478 2441242439 1813734234 14250652380 1554278635 2489695747 7269277850 2106144462 2053218263 2129787485 2211399590 2031715167 2023279174
5-[4-Amino-1-(3-methylcyclopentyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol 448919255.1 458792260.6 425344150.8 535449242.1 306853969.1 333998338.3 263942202.3 477018606.6 188860613.7 325083114.8 314741646.3 362838016.3 400214584.4 217254231 507957423.7 320403360.3 850516094.5 1584385698 392276806.5 771010530.7 403505014.3 629414021.7 737806303 554159897.9 667611599.6 539035474.5 867043270.8 689290909.3 266695073.6 405803313 668957732.3 205359807.4 684384276.5 681699489.8 702647017.5 672305090.7 687876944.5 679934982.4
2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose 744468233.7 704718683.3 1070475117 413267542.2 1104029936 485573365.2 1990544273 1064110795 1023706803 704226921.7 981866926 1379590661 1845106133 862732218.1 142759517.3 375573105.7 586541554.6 662307023 587982476 647756840.6 806324447.3 469316921.2 588140982.6 335140960.5 546851395.5 822383417.3 432565199.1 609325955 264389181.2 504453113.9 792669970.5 138250197.9 659105580 647782968.7 647153894.4 638990507.3 641625614.7 661725925.7
Valyl-4-hydroxyproline 611690868 24145167.38 130360939.5 272602732.2 1110343009 16322741.52 2820040860 190865755.4 193515100.9 126761886.1 539950202.7 1253033258 1776561084 58341493.94 27522637.33 158810771.8 107213963.8 81481770.74 141488483 22927449.77 11319236.22 53286568.65 45485564.82 56855058.64 97920270.82 56358913.15 124870258.8 76663256.72 67670611.38 93440771.89 35592721.89 22806760.1 220977065.3 214907779.3 213215371.2 220314203.8 217379395.6 220876872.8
Nicotinuric acid 1578462452 1398547688 1709101263 1396337088 1740347918 2341686586 1124722603 1454233246 1807303995 2213374605 1659787265 1476759078 1641571187 1485903185 431873037.3 1264746134 1070958379 1802803770 1000561844 978675193.5 1658064431 2354499537 1607223077 1524440735 647641305.1 1165317469 1204766967 1533838134 498724937 1474533381 1613214653 1689915750 1314880183 1330880330 1325710931 1313431124 1301837334 1326882828
3-(3,4-Dimethoxyphenyl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 566382144.8 551534411.9 626583775 536724082.1 445864580.7 102117145.8 413354421.6 479229258.6 321028723.8 407747735.6 443067977.9 526942594.3 538120657.4 93350661.47 707734611 380582112.2 1303261507 1364281567 515711203.5 919634888 663106658.3 598102742.3 568020426.6 819102369.2 668447779.2 806296689.9 728318565.8 517632528.9 450532440.1 554799171.8 910026370.3 177616556.5 857228638.6 835270796.1 855126549.3 842347637.7 841747015.9 856410464.1
4-Acetamidobutanoic acid 1180900197 846903136.1 892612198.2 943442030.6 1122023897 1224035554 1235795604 772192725.5 980967044.6 951826483.1 915755310 837094853.3 1170242265 1071774010 3650636916 1026375729 942145440.2 1883075211 1251977179 1263723437 621453497.7 981770708 917791730.4 884830573.9 1051449816 779664822.3 605101751.3 629439419.7 1997687584 595300499.8 769902222 5420703717 959124379.8 987439446.8 981132808 917059948.9 987130064 960720886.8
methylxanthine 169891820.2 325311998.7 101118435.8 34457013.39 133324353.6 1439964799 436012492.2 1372714806 274834139.3 511853584.9 123697511.8 500673349.1 515683207.3 4107354441 3408410245 355164063.9 296724232.9 319849267.6 1169793328 2740419331 2871908888 1714222954 745707382.1 2092258121 2419877810 3506833288 2458691349 861879998.3 2296981339 3223612352 792143642.4 7048956430 423523249.9 416265581.8 417387085.5 392545128.3 433243582.2 425278415.7
Tegaserod 1016988889 1539332889 853512731.4 980038872.1 723555301.6 969092412.7 1007657360 1247830626 911521824.8 749243566.9 679284675.5 833223194.4 608836101.4 1423108589 158493453.1 804856917.7 1940369566 1176846233 1313464413 893526862.9 734275903.3 320352929.7 1144556941 688689368.2 1696931126 1056153624 927269368.3 1117525360 1342226861 618973868.6 1892852447 613690653.5 1296634912 1241447889 1321721654 1292136425 1339233093 1274015149
pC-HSL 674211621.2 672645454.4 868916007.3 1391600417 905217382.2 1670512563 1078227734 1285925724 1196761697 550488808.9 1194439405 2647508843 1115742203 1129432144 402232537.8 1400679961 1687052945 1716882446 847442139.1 2422831787 1167302709 1242868101 866081513.9 1381285539 879000186.5 1813105529 795910646.1 1129030871 924610143.1 714568068.2 2407612854 1308222119 1437828467 1426845765 1413764905 1433542132 1401923120 1422267778
3-hydroxyoctanoylcarnitine 360186267.9 302881729.9 270781123.5 126670037.4 180905687.1 563013412.1 399031233 987659329.7 279997199 1729956804 366791546.6 238077318.7 176469818.9 415703366.7 4626355774 350332165.5 1884779463 1055928796 836015808.6 230903607.7 710829915.2 68243363.12 637928255.4 151455978.5 1020850394 303273480.4 727528513.5 869226775.3 106705764.4 173092201.3 146287466.1 382885359.5 670349253.8 668857464.2 706548798.9 699076265.6 698280504.2 673256588.9
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid 1255384768 1057524178 1438306343 1294317527 1276814058 1124597832 1872792448 1753756395 2003123531 1344079562 1475926434 1346501827 1597954710 959766769 409814686.7 1266254883 2119182415 1491246485 1519658867 983426863.1 1443177804 1058664469 1507125223 1284053436 1086315694 1086346484 1280604521 1423047287 12845355.45 963799124.1 1882596435 373927881.9 1245012930 1219845244 1248780404 1285626969 1283172326 1233441216
C8-Carnitine 396262888.7 606282148 609596770.5 467218629.1 1117790333 2162274097 1579640522 886460974.1 550764838.5 1220342506 388681813.9 617233073.7 901283454.7 1098579731 3258939543 4290694118 312447379.8 339058874.9 763620052.8 394986836.7 620607826.2 276657641.1 419650942.9 513828020.7 736431713.1 445606516.7 193442934.3 317504757.8 284438848.1 394440450 624312500.4 603674807.8 395185375.7 388106018.8 405351182.4 390502337.2 399229537.9 386260794.3
5-(4-Amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-ethoxyphenol 358986588.2 287347772.4 385560237.9 380666034.3 198339146.9 45046088.97 135376232.4 472601059.5 127789502.4 279747024.9 143920608.4 420538090.9 338943343.4 154592152 255999591.2 236506952 1024029382 1378770509 333904571.7 634941634.3 310131677.3 404300456.1 604760077.1 424743576.7 500406317.5 454698661 683744805.9 676341728.5 205603424.7 281033524.2 475660222.4 137382137.2 586618448.1 582856487.4 594216795.6 568377825.1 584076134.8 582618441.5
Guvacoline 512403681.1 198055714.8 186193156.7 235354751 680699064.4 737150978.9 181578972.8 267924515.2 926095476.8 810270189.8 371731047 166177104.9 199563103.5 453016526.8 510143387.9 239350479.6 220551494.9 1148874873 361165445.8 362450792 278237671.5 257466845.8 915750582.5 944628106.1 361372434.7 304693759.1 288267463.9 1621061799 4272764928 209634449.8 490420451.8 1680643703 388295115.1 379859708.3 396141896.7 361083330.2 393202399.5 390828127.5
pimozide 282111038 510358911.5 315878411.5 339994287.8 447574915.5 136217613.2 368623065 378382041.6 463981360.8 362049809.5 236517633.7 400499290.9 310939106.1 110332610.9 23673492.21 356213085 755062558.8 1369202011 701903797.5 444182464 358954492.6 550592961.4 849607860.6 466460797.8 626643193.1 428731700.8 523649294.5 872938482.5 249133559.7 620924230.5 386189734.8 159424625.3 670043366.2 668881047.8 672752439 653867797.5 665268237.4 660875716.7
Pro-Hyp 1937561978 1769746914 870175779.5 1911652138 3791010297 845224682.9 428458153.9 1074848566 1339244667 1057772953 841383163.3 914865111.2 142565618.8 1490456192 752460372.2 773520554 1136951092 457891021.8 439102240.1 2560016840 977753931.5 2518476748 628875864.7 1515647959 2630532745 761183800.3 1308434853 1924718292 2546116366 1066510665 2778806830 10788160372 1510977386 1495265508 1510837254 1220545268 1345209167 1303563106
9-Nitrooleate 438724915.9 804513138.2 369913740.2 346198075.7 826961921.5 3245030477 864437756.3 1539798089 586366655.9 1080328488 488420232.2 580650307.7 226680765.2 1155139185 1258454358 1209230268 1160394045 507249980.5 1443018592 240425962 384411247.2 219990469.8 658912396.2 572795421.1 2091856630 285630056.7 392685554.5 810833205.1 210625938.4 109571892.8 166693394.9 1259182752 699138587 698022827.4 695716784.7 757684732.1 687074762.9 680851269
TURMERONE, AR- 534053330.3 338275351 602696812.6 206983546.4 1108861471 350383970.9 1506245803 297883936.4 265571082.5 573716535.8 320678714 1007867211 877363080.9 140002345 80187731.89 311714203.7 166273017.9 1566356235 649995128 150652288.1 26933131.6 469088762.8 385553029.7 58947201.83 95794479.07 112002914.9 255915438.7 898399880.3 202008439.8 770181250.7 234277747.5 115864226.6 601562205.8 592078497.1 589840185.6 609213897.9 591969343 598197579.1
DL-Carbidopa 689142612.9 1135555427 664057513.8 638201879.5 645946918 791010615.1 790048422.8 738911631.3 705786100.6 681626078.4 1104360559 785575234.4 726155342.6 769700137.4 290379713.1 848519806 1082240953 611146185.8 1068288943 461173448.6 742103067.3 931214407.9 1368020347 640497552.9 862330115 904290952.4 861473348.2 840042143.3 564241801 717131048.2 741896534.1 700550311.5 649958366.6 656718789.4 667049563 602234542.2 669654326.4 667052751.3
N-Acetyl-L-carnosine 1231657220 1079455315 844300491.2 1395369249 1261837901 784099879.3 879403688.5 997544933.8 1039268924 1145655509 1000793078 1222783432 482167482.9 1438464006 511956891 905600063 219875895.4 415521513.7 962439795.8 893336960.1 807596895.6 829560697.8 903490319 753205212.7 969593738.1 1236439623 489366051.4 1197192569 1915629139 815744379.8 946833114.3 2211319112 1102142912 1103152392 1153403348 1198506009 1078259838 1066832864
Acetylarginine 1177276201 1713563254 973388637.9 846482297.6 1232032394 1713468049 1378149378 730866335.1 1244700895 679972986.3 794847793.2 744302479.7 898704763.3 1161172034 73691753.36 639719417.8 488825831.5 503158879.9 970393097.2 457644539.3 397065473.4 419701053.6 852773062.8 454653050.5 1145722381 1017808119 511132771.8 492037473.1 1551548715 533910116.9 681374784.5 3631369863 1175062579 1182522217 1223194702 1246942907 1168421818 1154270895
5-[(2-Methyl-2-propanyl)oxy]-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentanoic acid 575264728.9 928270977 637216260.8 827403432.4 563408110.7 794734917.2 876397842.6 873693167.7 603267252.9 801418652.1 688216351.6 725043572.3 1202972907 255828860.8 270890811.7 585251146 637907713 1246364008 712020458.9 470462701.2 443346670.6 596338916.7 617678899.7 350489785 353548212.8 438729350.6 326924560.7 468395043.3 248189910.2 561670187.9 258014469.3 107744637.4 607293806.7 621738782.1 607031082.6 595817678.9 610615751.4 610640496.2
5-Hydroxy-DL-tryptophan 764172874.7 844563597.2 1339176649 712491895.9 711876600.3 769800750.8 727915012.8 925777703.4 934672705.1 833811331.7 876828658.3 752585300.8 836199205.1 939346896.6 578197172.1 849722533.2 1266564316 1112494043 888217683.6 748163870.8 578309114.6 833658034.5 776515016 693010126.4 795994494 618532632 800550978.1 612921552 775464840.3 642601508.6 818698842.4 643545364 980267390.9 975884882.3 953742952.6 986455165 977527995.2 959276207.7
EUROPINE 623868960.3 865886456.7 729448999.5 551344420.7 538415482.3 1207880696 361626954.4 1398264630 659067282.8 1434165892 359708518.1 1067272313 616433257.9 234675058.1 270631634.5 425389136.7 526940378.7 524471426.7 333023896.6 267721856.7 363873052.4 137545003.8 653192615.3 505694297 400752053.3 154164994.4 365946869.2 350380241.5 247205263.5 290189916.5 257562752.2 267456748.2 541658546.9 533825314.2 546467370.7 515618125 543343171.9 538057333.8
N-[(2S)-2-Hydroxypropanoyl]methionine 289979598.6 141434871.9 756456803.1 213278314.6 523023546 538066511.5 618527878.1 381514480.1 545832109.2 295662507.5 192006621.7 528062560.3 534391655.8 828250232.7 44771969.48 414692270.7 582616365.6 820976122.2 836604787.6 317363708.3 551542161.4 418813685.8 140480541.3 67586647.28 34036659.77 388259246.4 99599940.72 271675266.1 32314476.48 279844919.6 588525451.7 54409048.52 482115395.5 481114843.8 473042017.1 478456938.3 494235776.3 476711229.9
Valylvaline 413626563.8 614910205.2 269575830.1 208420072 357556403 1771107142 480824157.3 140439201.1 1532355678 1554347733 259425562.5 148718096 148236381.3 164857727.4 51848204.03 114276806.3 237949383.8 970913869.6 179582526.8 117834422.8 99911518.09 266962787.9 1070000702 1369607887 276015052.3 123542721.7 143740837.8 728009569.2 3375211000 105587511.1 845679143.4 1567752275 474530159 474677328.7 483917716.7 462136189.4 467512691.9 464370489.1
Supinine 741876423.6 534027232.7 585703498.3 476654661.9 720274016.2 180137944.5 453232192.8 544312615.3 702936391.9 205001522.9 473424394.4 362968363.2 290096540.3 136189613.1 382304182.2 464777392.2 1073618667 705844696.7 1007864090 467902815.2 692013679.2 58498446.5 447054956.8 264487196.4 589464512.2 521554942.1 403925105.6 546625330.7 324617675 388770791.2 161104999.4 406278164.1 783048552.7 794500705.9 794913952.3 766907798 777336651.7 781820720.5
N2-Methylguanosine 715877699.3 312710211.6 858963390.5 704148256.4 630507373.8 921314704.6 802277429.9 713347337.2 826224435.9 706912638.4 875897711.1 665981394.4 862626795.6 868965508.8 148657166.2 807486932.1 1007798956 643378214.1 657218718.7 745195200 962785065.6 559034347.4 654486908 815057758.3 1234095136 801001493.9 689238413.9 540424698.5 145500977.4 605422748.9 1095345721 244549630.2 722129180.2 715602884.1 726225324.3 726269461.2 723796875.3 709268020.9
Hexanoylcarnitine 331159717.9 727473185.2 539767386.3 289649481 382395735.1 2277534010 791019835.3 483846175.9 751569920.5 1703127242 340570153.1 369313807.3 464186032.8 658399093.4 104952506.4 789081792.7 718737552.7 555329170.3 698727465.5 273484976.5 309048595 256372115.2 532469989.5 574751869.6 406109754.8 676060474.8 498556072.1 578705186 183458496.6 349131396 117841984.2 291704807.4 551946655.9 559077543.1 572008110 538926914.9 554121326.7 547697084.2
Valylproline 1026186679 591462142.3 683022000.6 1274354439 999683660.4 1166013016 539387560.6 1293322992 1409646307 734671423.5 1281726925 1586913609 775657237 1299218118 3428797245 993688158 679740014.8 1031881846 1042764598 1271436481 891190045 1203796547 975890762.2 1180138796 507007646.2 862932710.4 494087155.1 754322568.7 2315652754 1162483511 1539464595 1517896224 1007738238 983941253.5 1037198382 925941354.8 1003351742 997939041.7
1-(6-Hydroxy-5-methoxy-3,8-dihydropyrrolo[2,3-b]indol-1(2H)-yl)ethanone 440533587.5 451843937.2 507876289.6 822852902.7 523015118 908667550.1 650718312.1 736113321.2 740079982.7 354279146.2 674778257.5 1570432037 663015537.5 657400461.6 653451503.8 808801852.9 1055643547 1048000183 517507980.3 1505383576 708137728.9 797834473.5 521560287.4 890389256.8 536913393.9 992852142 492330743.5 645024160.6 1201571362 458896118.6 1294647447 2584621579 830857797.2 840383149.9 823464512.9 845230937 808063424.5 815746265.7
4,4'-Thiobis(butan-2-one) 314231941.8 130027007 285205891.6 136091282.9 80962346 78810400.43 212195085.3 458202503.8 166636217.1 437279939.2 108697439.9 143418301.8 311076738.1 121440084.1 112953752.1 190420123.2 1217921142 455177057.8 445623801.8 592014612.1 910497067.2 180633776.9 699093058.4 285449038.5 1369210924 421075917.6 588480412.5 513944928.3 435383060.5 396146261.4 1202834141 366210026.3 626612116.2 639176493.8 598402233.4 613940361.9 597799477.6 609904876.1
Uric acid 1921958178 86331576.21 476616798.9 167395525.7 581887866.9 382058157.7 127305606.1 246598625.7 176936503.8 202592191.9 574484755.6 1269498439 75667468.95 1866820746 29179795661 1643266745 74584453.09 93951575.49 90751757.44 3695962293 823373042.1 3498250648 59848193.98 3398326532 1472646536 281110473 2409173579 271989631.3 5507702816 584574899 1127426808 2567132193 121662067.8 119514189.7 107834714.7 124322229.3 122351694.4 122783566.5
D-PANTOTHENIC ACID 725657216.5 628959963.7 954951064.5 591741983.4 653015327.3 1205491801 638610185.1 998203402.5 1240914674 1219243443 1149705240 1022712670 946366703.7 788269034.8 1259560829 772191388.4 1154948782 1058082531 816375894.9 191309542.5 892927363.9 277703314.8 915890277 596306288.4 945404602.1 821182228.1 1006833621 408335693.7 738845151.1 650679304.6 767054158.7 279597801.3 726026918.3 725022950.5 735368365 708826383.9 722061662.6 722400345.8
(2Z)-3-(1,3-Benzodioxol-5-yl)acrylaldehyde 766177312.3 533697642.4 636812408.8 475780320.8 1810807040 1672356373 539576435.2 999128891 534376299.8 572940335.1 1452293902 385679464.4 794033612.2 1863047349 127941360.5 1368856657 480370226.6 389675025.1 776245472.1 272050575.5 501021830.1 1326913240 1252318751 4020401384 819249504.8 368525344.2 1128439572 306776758.5 330345610.7 523623812 170418324.6 1822324217 530975510.3 525646358.4 531402770.6 531734525.8 527750629.8 522471153.3
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 155874771.5 252761852.6 229757165.1 550416271.3 209546316.2 591414034.5 361638876.1 499428086.3 416516671 165375828.1 494153420.1 1292821654 400766948 376283165.2 9041512.531 630999422.5 727040225.3 617239466.7 278995746.3 944151782.4 440897685.4 391651985.1 315318011.9 810555186.3 433227446.6 808873258.2 307163401.5 506923462.7 103759141.5 218891519.1 1279143304 23454921.6 583666294.7 588344182.5 612644847.6 550396155.3 597427131.6 582781361.4
[1-{[N~2~-(1H-Indol-3-ylacetyl)lysyl]amino}-3-(methylsulfanyl)propyl]boronic acid 19451419.3 575629375.9 437893471.9 647405522.8 556343018.1 211242217.8 431269663.2 354282918.4 1313302018 183807164.7 518192137.5 789320802.3 236097520.1 683094274.1 143607800.8 394561427.9 361925270.8 273267896.7 755432718.9 300663407.5 254018315.2 2556572253 1162416992 118028982 13213610.43 685804812.5 1167398117 748178771.9 456112094.9 970355242.1 189350499.8 251568524.2 426399279.3 425824794.7 430500201.7 418606232.6 419164259.1 425764885.9
Ankorine 950459116.3 882371451.2 790770427.7 520590176 950254208 194415073.1 391842503.5 512601097.8 815667281.4 492344055.2 189783777.9 316880328.6 637257669.3 163455521.7 169847496 359704506.9 705672695.3 896689479.1 733740700.9 609865202.1 560191671.7 325093266.1 455342328.2 297478020.3 674959681.5 659618686.5 437710476.6 550059791.6 533685663.4 893899698.6 591601779 394948129.1 639770147.1 629194133.3 626345692.2 641500482.8 616984852.1 630914758.6
(2S,3R)-2-Amino-17-methyl-1,3-octadecanediol 443564587.6 323467515.6 799816794.8 508951988.2 519744989.9 583258635.1 916657795.9 1345379741 336468150.2 1118554369 450283732.1 1122129864 746459887 1098196504 29591655762 373601003.5 286248005.8 625568962 660042100.8 300295141.2 504967791.4 917810672.9 453265921.5 1058075811 727329458.7 317824314 941135302 969460965.9 969352348.4 1300503300 388227898.5 5355831976 135624135.7 165669051.5 130142267.7 112476123.3 148711914.8 148131059.1
α-Aspartylphenylalanine 377575511.2 373298085.1 438968422.9 230017388.5 308603913.4 329678528.8 713934068.6 358415396 325605143.9 295729501.9 497964386.9 731035594.6 820934734.9 361873220.8 411314627.1 198715453.3 309458984.4 446145968.1 237080817.1 331473311.5 382607979.5 160416115.5 226565357.9 191348501.8 283417540 367719201.4 181913362.3 247258675.1 165042201.9 206960296.8 454198631 105374848.1 316460155.5 318306587 316638915 320155893.1 311384779.3 317009503.1
Hydroxyhexanoycarnitine 398043429.2 178689273.5 224915161.4 111445333.7 159628456 201898207.7 233225232.4 395278702.6 152827805.6 299647778.6 214843395.9 326942815.8 133774510.7 190612449.6 551066468 340965016.2 612303492 415471821.6 475895260.4 363373712.7 399299857.6 57451159.21 227670149.8 78746472 595772085.5 310032569.1 207439524.8 324790590.4 133775555.7 146330301.6 334245593.6 200015664 417855224 406602631.8 408307179.2 413453887.5 408219312 413191263.1
NP-015114 870414004.8 900595926.1 1051260132 523927223.2 792681204.2 877593306.6 731115188.7 993827588.8 623235643.4 932504331.7 910206198.3 601882863 857389968.1 482724773.7 3941439039 987494413.4 152459481 154801312.9 493327561.2 2113929302 1079150992 1578250162 702050929.4 1467017824 1073972310 889962316.2 1033715485 993550299.4 1664045957 1038559101 1146359867 555523440.2 948706770.7 835065435.6 946551301.4 990658757.5 874774595.5 906086902
Succinyladenosine 539401631.3 894906956.9 463735442.3 797126186.8 590496700.2 676944759.9 930991759.5 738358386.1 841712975.3 986355828.6 1053771228 740599380.5 871574204.8 700892963.4 266224800.6 598587927.5 723100922.3 962027106.7 638678655.5 491532064.5 557818101.7 428566090.2 600512293.8 443003079.8 872421446.2 732286275.7 492534246 511873068.3 424262968 525123556.5 870778708.1 142123124.1 668898804.3 659859804 674147844.6 677457151 649396566.9 655363076.4
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide 228621841.1 326709382 441773428.8 280182121.9 197044295 362462541.1 296295904.5 239737302.5 357018958.8 204047442.9 282986788.7 317651519.3 313738674.6 403482634.9 250306190.7 249982347.9 753946951.5 430555729.4 493817255.6 330823937 263589415.6 280467994.3 443360489.6 396315711.3 402943207 270663120.6 452400597.5 265065642.8 1020059141 281496768.9 503842286.3 256145788.6 543203699.7 549683140.1 564975164.1 527990940.6 550702769.6 545308111.8
L-(-)-Methionine 264790900 152145266.1 304327475.5 357434415.1 363812745.3 406162779.8 277305804 270942499.8 321000236.1 288444985.7 258639781.7 298990246.1 277150712 325279746.8 39899027378 345863836.9 305962977.7 182853473.4 149394520.2 253835175.6 163469719.4 252266767.8 274044746.5 234468572.3 340093067.7 294644950.8 204182643.8 228191245.5 552921589.6 163672613.7 239091695.2 952303691.4 235170808 232277950.9 231163357.2 217650590.5 242032997 241114050.9
Nepsilon-Cyclopentyloxy-carbonyl-L-Lysine 241388159.7 721130457.7 531944252.5 682633277.1 86780011.69 209878910 215594926.3 597680076 308650874.8 549858883.5 324055489.9 226266354.8 190807340.8 75706157.97 52377687.79 316105921.8 896689709 541679665.6 629320830.2 169392421.3 360858094.2 96561226.64 321086653.9 212888138.3 1176064945 401224624.2 199478774.9 273778846 276215880.4 182390383.6 680976646.9 312485485.3 575121880.2 563482547.9 589697086 567584169.5 572393106.2 564343054.8
O-Sulfotyrosine 1657013090 930512110.7 1478326788 1498744752 1116866647 1114691519 809577181.3 1177268993 1073834879 1541441798 1745618369 1615030555 766764097.2 2370154337 1201676760 1800623133 781157736.2 776078075.6 792459096.1 1358633478 1220382518 1437002315 915773577.8 1733557165 2112498451 971500023.3 1466060820 1128845453 3402492491 1337500533 1999389702 1139999611 919462954.1 913883653.8 906683027.7 921565076.5 925800872.6 888920035.2
(E)-p-coumaric acid 639116735.4 440432842 740851594.6 642060440 1141198919 1008384947 789568236.2 666418569 738985510 310450820.5 441622717.8 457454043.6 888560506.2 1025862787 20932414499 1014486743 382604940.9 358723992 531659688.6 745892959.5 387662345.2 441276576.1 794170868.8 459462489.9 1005653532 312528131.2 438057243 301443742.9 1156040863 437871910.8 856235186.3 629303069.3 526098010.1 515685909.5 520229740.5 502197802.8 530685691.1 522449917.2
O-sebacoylcarnitine 347192440.3 459088871.8 457686095.6 549861777.8 147939311.8 698042731.2 358453141.6 1315340285 266072188.9 419684599.1 453699619.3 360199693.6 423536853.4 339136222.4 94441613.54 415387929.2 606945300.8 333984838.7 377427976.8 309423600.2 209275601.3 224157327.3 564530349.6 228211525.1 440061099.3 264489004.2 287100590.4 429075744 177171228.6 324085413 297504231 188326469.3 379553406.5 344219175.1 357679682.6 397644920.4 364854995.9 348150685.9
(2E)-N-(4-Amino-2-hydroxybutyl)-3-(3,4-dihydroxyphenyl)acrylamide 545073672.9 522336946.4 629993768.7 470293266.1 710706209.5 497396865.9 633288704.2 389925199.8 680344270.9 195974239 443225479.9 604408468.2 724003236.9 661406893.9 7563958.983 574633474.7 368182094.9 430414197 525715399 283578615.1 204825809.4 512702341.9 611601155.6 204093804.1 100564977 375472203.4 346528433.2 353998034.2 183903401.1 480705292.4 133530050.1 94257857.15 463323656.6 448867821.9 459193030.1 449771849.3 463453600.4 450547683
N6-threonylcarbamoyladenosine 722171066 1039573873 910632652.1 872493908.7 727266241.8 852471525.4 997497493.7 991444376.5 1109579311 985518089.4 1011992905 847474528.2 971848211.6 854731001.8 288527423.4 796934907.1 834859802 600981526 875154257.5 617104855.3 703315045.4 573500319.9 744759398.6 626248019.4 971433730.5 805326957.3 639902930.4 546002136.2 509156130.5 583418039.6 865983271 291524577.2 768069258.1 755439582.3 772022277.6 749435825.4 754252822.8 750311319.6
2-Hexenoylcarnitine 1011061585 1133808002 788389461.2 542465385.1 1137338573 109178397.4 1054470470 1114781767 1029737854 188375343.9 457437315.7 545990286.7 483269245.3 90168335.59 549355040.5 792624333.8 447244892.3 909882923.6 485054110.2 278769097.3 235988827 50202055.7 282534466.8 84693671.28 378162510.9 226502474.3 278889096.7 641804735.9 108507468.7 125935897.6 149649693.9 174862942.7 594970335.7 585657267.7 594779515.8 584824151.3 577958930 587132238.4
(4-Phenyl-2H-1,2,3-triazol-2-yl)(1-pyrrolidinyl)methanone 300108466.2 395425653.7 462265089.1 517276685.1 244050022.4 209947098 234106564.5 541095222.8 651528817.4 333345865.1 218058053.9 328603739.3 246040971.8 144249145.8 82192554.44 507990888.4 515074227.2 435945546.7 543565525.5 308777008 481311949.7 424161367.5 707041215.3 241592672.3 221285442.7 312658855.9 597428392.1 563697097.1 112126259.2 733994749.6 117457521.7 1335912453 452166935.6 450085527.7 444231669.8 437463857.4 457465306.5 455022767.6
Homocitrulline 341762288.5 458628383.2 701180448.8 771498412.3 452700395.1 230639251.8 650989147.9 637200631.1 755932015.4 831762150.5 903616030.8 567572869.8 639559379.6 266860834 46680114.75 353062162.3 255407472.7 429021047 496925738.8 369503381.5 258511792.2 321169212.9 443670943.2 459043949.2 1138239870 401242192.9 323986188.3 556547139.1 795320082.1 1062432758 1147678771 530591079.1 909015669.2 893212079.6 945154099.9 428263125.5 905465131.1 862319601.1
UNC1215 483211162.5 346773613.1 777196015 571120342.6 1361568885 536243093.4 1003360076 477256990.8 305739227.9 386338436.6 423509623 313079799 1127935593 383840705.1 22789206222 866621580.7 504503706 664125990.5 502989539.9 193716852.3 685204880.8 1366908330 670518144.4 840635109.9 1150765894 273808253.8 651665063 813572259.1 1820765216 339919956.3 382320615.8 835869050.4 322430977.6 314438791.7 293119190.7 327580445.6 361076488.6 315317432.9
Creatine 913509032.7 707436788.1 440260158.2 1349084538 2379483190 388946858.9 536344313.9 865447938.7 518084493.2 336275080.2 1001242828 590369268.2 451995697.8 325231759 1392801329 768059461.8 297348813.3 202427030.2 215184778.8 495267226.1 278635314.8 376264164.2 397492746 296407936.2 433270654.9 402847841.1 527203629.4 470399704.3 3890987835 465778364.9 435380606 5241910857 545354763 545813594.8 566337805.4 536350522.7 535029532.4 528424453.5
L-gamma-Glutamyl-L-leucine 418218530.2 461813479.4 647474990 552664070.9 644552781.8 470746599.9 520131249 481030085.7 519865803.7 699843835.4 609416500.1 483659195 655191950 997077017.4 973326765.8 502381360.9 234615010.6 513981399.6 536639266.9 369936188 526763099.3 579852380.5 509279973 242172247.4 630549375.1 756036925.2 422575196.1 326503586.3 259856874.8 378586141.2 944865095.7 156240897.9 470112341.2 464045931.2 462226822.3 476104363.9 459361360 466851995.1
N-Phenylacetylglutamic acid 101783853.6 109052276.8 75189487.22 745062367.7 146305092.4 319125395.6 162207541.1 256662912.8 159595578.5 82464793.77 139946260.7 602696631.8 223301247.9 214501061.3 38172047.3 187848879.1 641530453.4 597797077.8 98426819.09 387528266.9 170637958.3 116137784.6 69364670.79 150806663.2 115632056.6 318207612.6 85409316.25 146080816.6 117434869.7 144423760.5 345232594.2 216187775.1 396083341.1 400278293.2 397807485.8 397006863.9 398887852.9 400106076.7
6-[(4-Chlorobenzyl)sulfanyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydro-1,3,5-triazine 223393445.5 638767869.1 327377856.3 282536916.4 202334153 483792448.8 152821750.3 425434343.3 267323160.1 548192931.5 818305121.5 352942052.9 183540262.3 256767688.3 198318126.3 361199846.1 570595148.7 282340160.2 825169348.5 490364483.6 823814100 1287538479 842544722.7 559093479.8 998452629.5 378883818.6 495264521.4 743350450.8 588533315.2 860214761 328157090.2 540317126 337828429.7 330470185.3 322745670.6 323706894.1 318842601.4 355696182.2
SL7800000 310824128.9 866579133.8 692124571.7 273876252.9 1217211287 380014698.9 793242275.5 279595242.9 745087161.9 222755614 612077033.9 612070691.8 394964764.9 439505572 577897817.6 702361951.1 585959092.8 177101036.3 840035558.1 294809426.7 470402522.7 688417072.3 644834196.6 266991684 134400561.7 859630282.8 429489084.5 375928926 411685663.4 511635543.3 215754384.8 1643746487 479899764.3 473171018.2 476479366.7 480798462.2 482924939 462290090.8
Acetoacetyl-S-N-acetyl cysteamine 356688932.9 139240450.9 559559456.3 272622837 846668016.8 608929401.2 715887417.3 467032083.3 638117406 451085746.3 218861306.8 600123462.1 506744756 730622153.7 59658544.91 301503834.9 70398509.52 655207378.8 234358141.8 547530930.9 370282291.7 116762722 52718430.34 57342205.2 70540071.22 301052064.5 42606114.76 56441663.01 53140064.44 73252694.67 548645047.1 18955425.64 380278930.6 377461620.1 392830646 376090156.9 378035828.3 379198984.4
Propionylcarnitine 195098396.3 443188680.1 291857470.4 81971555.46 402205908.1 653191654.4 637264347.9 485668730 249442401.8 842920473.4 165454996.2 129552787.3 148454562.4 2204757804 16496843687 595462841.9 617164796.7 315927853.9 833570664.3 198905608.2 118995073.3 41176176.24 122774133.2 56369546.09 742224128.4 130778718.1 146854828.6 395301911.3 4498735.364 45002588.41 107118449.4 304893649.5 389621160.2 394890872.7 396913531.2 380687367.8 393454596.1 387580101.3
trans-2-Dodecenoylcarnitine 331153684.6 419416373 459451668.5 267719728.9 868922258.5 1761303183 251888899.2 746108562 844792090.7 745881801.6 436477804 381349623.9 254150306.4 388878354.4 4212597151 490302266.7 505045152.1 198759212.8 358262243.1 73431596.45 199911947.1 29960643.71 347946967.5 97638643.32 551820050 80246716.63 113364665.6 268853766.3 84654636.52 100219812.8 312757022.6 423205222.6 335044903.8 330298530.8 334729073 313444332.4 328504200 329792735.5
(2Z)-12-Hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.0~4,8~]tetradec-2-en-9-yl (2Z)-2-methyl-2-butenoate 166979005.7 165795717.5 264720695.1 108691966.1 255216317.3 142724727.8 521308552.9 279512590.5 210467592.2 157352648.5 108752502.8 338223401.6 393852413 95084610.85 390195947.3 202865050.5 194464030 679938655 443555294.7 34152741.53 22793567.39 396715713.3 360582045.5 60031745.17 101652270.7 104467492.7 190827934.4 471529846.6 177270127.7 341635117.5 113909100.2 53664604.04 304892341.3 308406042.9 303989692.8 305451126.4 305545013.9 303909118.2
Z-Leu-OH 465474294 518985272.7 509248201.9 473481031.5 381918588.4 473090064.3 898804963 733351608.8 570322531.6 472381059.3 399754006.9 849191724.6 860381533.8 204161557.6 254652315.9 539027646.3 645976418.6 243127803.9 729534857.9 652539122.4 232765393.4 332643309.7 456743949.7 324224098.3 199845035.8 523179049.4 248648202.3 510315750.6 359286752.3 510171217.1 191025182.4 192126234 487566884.6 492740485.1 484083065.4 476365158.3 489005689.5 490667347
3-(4-Fluoro-3-methoxyphenyl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 75069635.13 91360610.87 92951992.75 154936798 64538848.01 90585222.96 61464699 148972562.6 94237854.88 209730919.3 85044670.86 116340504.8 58216600.72 107725940 38938476.6 150834257.5 576265044.3 469328598.2 112375348.7 198836997.8 163463856.2 179742308.4 168488912.3 79252431.95 180273731.8 198181534.4 264021516.4 202368168 47582304.25 160424905.9 90665205.65 113250443.9 285898312.3 293804845.6 292764010.7 292705168.7 282947108.4 289705770.8
S-(2-Acetamidoethyl) (4E)-3,7-dihydroxy-4-octenethioate 82971937.91 73833092.42 115426022 123024278.2 99027202.41 151015742.8 96666509.95 135076829.2 86929446.69 281398749.6 94400902.4 202060679.1 93801711.24 341453333.3 11018124.87 157016339.5 582004838.1 318381435.2 119863973.5 203563186.9 161614027.8 162738915.9 171477870.1 154789869 169631595.4 422373587.3 179806647 298053632.6 118453793.3 152428818.8 129720722.7 73161596.59 276712862.3 250139473.8 276127278.8 270076073 289008561.7 260281652.5
Desethylchloroquine 102207815.9 85684500.45 111521452.5 208487822.8 97720025.04 268637189.3 251355974.1 158637661.7 243653104.6 117467359.5 147861948 208781454.3 864455064.6 116869629 23079195.04 166595238.8 101762575.1 13435466.45 89453727.6 77364696.91 27508180.63 80937467.02 135860881.4 120081096.2 42581217.73 94099684.79 34622656.86 129870988.2 45644130.94 158558331.5 49152352.48 50969554.47 84631378.64 86563755.91 88867522.15 85950216.05 84562794.87 85553907.4
Myriocin 126028233.3 139556686.2 158409238.8 230848413.2 88259442.89 146439192.2 109489034.3 306004057.7 444664744.4 200882360.4 126999463.8 155011853.5 54084859.18 72549065.88 95276337.62 201119953.1 344525578.6 355846042.3 369635720.1 231956805.1 389919594.7 426886737.7 772661062.5 372581156.3 135429077.8 158163813.4 437161158.1 493898818 115268835.8 377808750.9 102256088.8 153201068.2 258873972.4 256930614.6 260660764.4 252890699.8 247433645.5 263788900
DEMETHYLCHLORPROMAZINE 236852505 410408973.6 576494886.6 355551142.5 1075701820 321432184.9 391751498.4 318730306.8 383542015 238591293.9 334252071.1 485108152 279457534.9 628901037.8 31805498.33 537102667.5 308482685.2 337137711.8 578108023.4 252055908.5 363182615.9 830145511.6 487560161.7 174575981.3 175756227.6 544110742.9 323579648.3 222957511.7 134957374.5 512054569.2 209176299.7 57786302.65 397028472.7 390248671.7 382368145.3 393571197 391637022.8 399988276.1
Stigmatellin Y 204416627.9 137641697 366447757.2 240526789.9 650622325.9 282040580 833919460.8 216939331.8 159030007.4 180511680.8 196209636.9 182931135.8 841175462.7 187446806.4 14357078234 208700884.9 127620962.4 197468677.1 140836597.9 34426589.49 187900882.5 399208561.1 157619880.1 194549576.1 325467905.2 168106166.2 385515760.4 241493202.2 345536132.8 89132984.05 90499586.28 96658821.41 158652348.2 154937991.3 142042311.2 163299539.2 158692613.4 152284590.7
(9Z)-3-hydroxydodecenoylcarnitine 889780057.3 1101294485 539954301.3 799593905.6 1223658224 784222959.5 836901699.7 747606433.3 915178029 502546121.7 431803336.7 388975102.4 388169535 296877947.8 154156509.3 891735407.3 312853291 320806909 293323400.8 193880770.1 260877427 323211411.4 266611506.3 171724127.9 205311225.1 220145820 229159150 277473820.4 145661062.1 207547995.6 200899061.7 221796626.1 480799322.9 488451503.9 489290858.6 479911610.4 468253820.3 493486960.2
Istamycin C1 23508920.76 479454345.9 37205313.97 13967629.49 92029146.93 15285060.92 111815938.6 46877897.81 15135880.33 50427314.74 182463061.8 24394018.51 752340835 23519482.31 154925301.8 24778351.93 22578542.59 51912438.89 63235901.06 17997400.21 19545863.84 32586633.81 36900536.77 114817405 16883282.07 46764764.29 32529392.43 36617440.58 52488696.03 20063795.05 21352495.73 324978447.4 74027260.88 75785347.68 75716812.91 74937140.41 73933508.11 75037422.37
L(-)-Carnitine 331432539.4 411317665.4 230631706.5 181728668.4 535888280.6 575641697.8 392841129.2 466759587.7 318644318.2 395491807.9 262753196 174113513 144050316.1 2075772709 26789381183 462056130.8 680888952 462364180.5 861010497.9 401951670 160547862.6 91145553.5 176859334.8 116160804.7 1175415962 240744222.5 262835528.3 492833346.4 1898977015 87724692.66 89888445.87 8780249810 351329418.7 353813352.1 363491893.4 344622638.6 348804984.6 352742759.5
(+)-ar-Turmerone 46688206.21 44763571.5 107004891.4 26680064.22 99229853.93 27593619.69 158958700.6 64282824.3 76130692.05 72042579.66 21480629.93 50482530.52 115365760.2 10417448.16 73770161.71 34261283.03 100635391.8 546956622.2 121980762.1 16381512.39 5675229.22 63600296.17 110277248.6 3899176.475 14413334 18219914.34 28168849.37 113898516 27735926.41 96035255.27 29785741.66 50889899.14 163423248.1 160965352 159988386.5 161585552.6 162039432.7 164166158.5
O-heptanoylcarnitine 364290405.3 454157934.2 362114646.2 192138116.2 324205009 1034368663 418834721.8 556212310.4 360187754.7 569422665 309367164.1 425034213.8 186524639.4 613506310.5 331459143.4 434211415.1 631850355.2 434327753.2 697066123.7 340983928.2 481683662.5 107248725.7 175467119.5 176257948.1 518217393.4 293701185.3 207935091.3 240026012.7 1814416292 162073307.2 391692089 14141216788 439062394.5 426196025.9 432150075.4 439781072.4 422036105.3 438453535.4
26Q0EO75R3 294203228.2 576540831.3 294719976.4 279706703.4 283861606.1 683470105.8 741175844.7 231596246.7 492354649.9 240347253.5 382568971.8 216574008.5 300490604.9 403492819.4 13968812.92 333817508.3 772041990.2 343916952.9 595852626.9 209784645.1 310740580 270514194.4 435195558.4 292096304.5 321336945.3 354223333.4 446409474.4 312805432.8 124088219 240227095.2 435014571.9 122154213.9 310320197.8 315204696.6 321704134.5 305688451.6 308891287.3 315182167.5
Etilevodopa 101860041.7 86570754.04 178577229.9 85338255.29 47650849.76 34204175.51 99289367.66 135045593.2 95351151.53 104941627.6 45792558.1 109122284.4 135993392.5 69091776.95 55098337.91 133669159.4 593178885.3 227369945 231776333.1 94502345.17 286652413.2 74740149.08 245345813.7 115932038.7 686690113.7 201353795.9 249922147.5 165520919.9 543843999.3 159917898.2 615183211.1 221004275.1 295407058.9 296933488.1 293522172.5 298786848.6 288784835.2 294897449.5
(3S,6S)-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-3-hydroxy-2-phenylpropanoate 263975477.2 88925682.04 245178430.4 197967288.5 287157318.6 183714454 369672174.8 122227226.1 284437582.1 607242194.4 576635331.6 205856445.1 728431113.5 62740969.73 52935757.1 355765874.5 54943046.77 368716734.6 255220742.8 325348363.9 96051955.75 589100951.8 99126995.28 101850336.6 42178597.04 391063475.7 37370593.68 123699277.3 80627651.79 284948215.2 220874186.6 55956033.12 178128576.4 173495227.8 177604574.5 178568274.8 171982768.9 178504682.5
1-Methyluric acid 85254024.38 48313588.98 40110264.91 23195351.84 31257083.86 220236529.3 47140505.48 393394410.1 26638861.55 168862259.7 54053957.96 175384740.5 41703449.27 1421421802 241451106.8 153209515.6 97869043.35 13093063.22 399467383.1 1331214000 1059186579 1034283703 181832024.9 769062674.8 1353885325 989291187.5 1476689202 311286816.4 84033969.71 1355468323 266693355.2 127816726.7 74601819.79 75986205.68 64685882.56 77170683.85 81470808.71 68001070.6
val-asn 334943727 317056802 586563469.8 265034911.8 173172812.3 236398276.3 239909422.7 244473511.6 418023596.1 209172566.7 367688498.5 386150244.8 190999994.2 193147441.4 619802405.7 182745424.5 455363885.4 379639454.4 262600909 232225318.7 354943526.1 281824460 132371780.7 384166259.1 156313059.8 448065411.1 444836107 181133058.1 7900659.71 259876472.3 535784052.3 50071720.66 332231693.8 337446158 332737592.3 329030350 340013366.6 333503057
12-O-β-D-Glucopyranosyloxyjasmonic acid 172826371.9 315074146.8 273296456.5 320097088.5 349368827.3 243806192.7 285300936.7 261187570.1 962941522.3 222143576.3 321825388.5 394288328.2 208499152.9 508912582.8 33039117.84 253784298.3 128293581.4 120079605.9 479408613.6 203882356.4 200360870.6 790051373.4 627839552.6 59628256.72 212918714.3 290791112.4 324423183.9 312690956.5 228279006.2 397140583.5 136115893.2 216621132.4 215612954.2 225500158 212438934.3 221592214.2 224303078.8 204648750.5
1-Isopropyl-3-(5-pyrimidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 230662925.3 253208365.1 345275485.5 200357406.3 254935872.9 348502612.9 228184346.6 199289363.3 291239959.6 503248261.3 369946759 337258789.2 155082900.2 91159475.48 40279062.93 277639868.7 381335932.6 489169482.1 249733575 160056015.5 308502979.7 235910763 236602372.7 112044513.1 83798504.8 450598733.7 185916075.8 178222889.4 46166442.89 217604178.1 167691898.8 74690911.4 287665275 282600039.3 295593686.8 276271529.7 284137407.7 285852919.2
gamma-Glutamyl-N~5~-acetylornithine 450829890.2 458970738.7 611780356.1 298293922.3 707015973 429135824.7 645496569.7 652668268.4 543996390.4 392549448.3 499215233.6 556682254.3 663578250.9 719643647.5 125850430.1 373494408.5 406319413.3 477037644.2 492913686.4 334620244.5 329732607.6 350228241 458231786.8 342485416.3 391376532.1 474154459.3 293448547.1 357161654 242118398.3 378503091.5 427242578.8 107638415.4 394666581.4 382062114.6 406864312.5 387647730.1 382667942.2 389368559.5
Methohexital 341057458.4 384166836.4 184043564.2 307851809 387810332.9 326562471.5 325881871.3 288474892.3 340973209.9 299925858.3 340604765.4 319642158.6 338548538.9 428450560.6 949946866.1 272036279.7 370271872 479905148.4 404242968.7 179868470.2 287638704.2 290898692.2 434832306 308482374.7 336181855 319909046 349731405.3 307858350.8 172499993.9 299160218.8 360932940.3 131143465.2 363318606.8 384046572.9 377929682.4 367911252.9 369661242.5 369950106.5
α-Hydroxyhippuric acid 1211480127 1099303303 683896016.4 348460444.4 1092355275 885974749.4 566782588.8 642875412 566720853 557159164.6 654311318.6 753853219.3 373382899.8 541108505.2 152145486.8 415418552.5 491731489.2 209926245.3 441854139.2 414610398.9 908109245.6 636776675 355275226.3 504610633 400333925.2 420245418 1289549918 320021584.2 204044630.4 573393018 698553851.8 568761153.4 483446647 488525870.8 483016231.5 489616311.1 472481689.4 485191202.1
Ethyl {2-[(2E)-5-(hexopyranosyloxy)-2-penten-1-yl]-3-oxocyclopentyl}acetate 154499154.3 395106388.5 306043474.1 438920162.7 355655450.2 122802982.7 292211472.8 240822964.5 886142800.9 123498217.6 297464223.1 437645252.8 144105035.9 397208937.4 148490714.9 267614547.3 253286184 183077482.6 523696693.2 154638205.3 147684370.9 1265086559 755071194.3 49788908.01 159018798.3 410979808.6 633789474.6 441074614.4 240960391.1 594542302.9 116334938.8 140891720 294503449.4 305453513.2 300352697.5 299507853.6 291714847.8 297131383.2
butoctamide 149979810.2 248885756.8 144047219 139777633.6 149359194.9 427003227.1 196414849.2 246051186.2 143118925.2 198439900 141935864.8 141696214.2 168033642.6 162477758.5 8095994.515 83319356.28 709629425.3 220144599 257356632.4 93974783.72 110580201.2 153596668.3 605237192.9 472864057.6 138609868.5 305982572.4 219740458.7 337652029 175532097.6 222532304.6 60389438.39 316177554 274776656 271185852.6 276132788.1 271328700.8 263860822.2 268594668.3
1-Cyclopentyl-3-(1H-indol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 243435026.6 135540617.3 59537852.88 87185811.26 247722032.4 457836942.1 762032635.2 423832148.1 243785609.7 158405937.8 948975042.5 575065203.8 112689838.4 1788729875 268566078.5 192541498 264469719.2 454278830.6 169728782.4 34891932.98 96132445.4 10113466.7 156932598.3 36809168.73 218770799.5 64267364.88 47009686.7 99741798.53 102986489.8 20526574.18 84648086.47 207451477.6 159253466.3 156705208.4 165050027.1 156774352.4 155707515.3 158414445.8
Perindopril 285837109.1 298081613.5 722394780.9 602128664.7 218189506.7 203362259.4 525588393.8 305505642.9 827466454.4 93420739.21 243400775.6 206786445.3 326949947.4 112906532.3 16169147.93 409151273.2 468711050.6 251522712.5 336186131.4 192819643.1 127752375.7 344531790.3 308710893.4 91796098.2 113446830.7 284400895.5 681700986.5 211344471.5 81775700.07 265734635.7 99688275.16 18988702.7 372446502.8 369527642.6 384423426.4 361348995.6 354461700.1 376290509.3
MFCD03094680 21995343.8 48938955.22 41854042.77 38270436.09 24921411.2 205004184 761250781.8 33382563.18 44886873.54 52875556.29 49702827.56 33963089.45 267085729.2 76342502.19 5505159.445 33388844.82 60607210.53 51888836.17 63776083.43 33482994.72 50529059.62 42300974.65 67213371 73204662.98 74671838.33 57531642.66 53784792.84 48332043.12 27315914.38 35854662 48790437.98 18692990.35 47121443.77 47079723.38 47759176.32 44531071.65 48271593.41 46721267
5-(4-amino-1-ethyl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenol 123133215.4 173221129.1 194887126.7 109786805.5 152252237.6 102226473.8 460490110 320829505 174588806.4 296867729.2 215750330.7 572346054 164170464.8 322884828.8 34137238.61 306613553.1 221855317.8 3169682.243 376871153.5 72912721.07 223457904.2 317064854.5 161515658.7 130198256 1150359110 119477364.6 204198691.9 296650752 4724089.522 981233233.1 2146487512 77201739.37 130016304 126300480.1 121555684.8 134285962 132103672.9 131040061.9
5'-S-Methyl-5'-thioadenosine 548097218.9 352287898.5 246341347.8 392447428.2 555519823.4 231577118.6 404789416.2 438954678.1 473091481.2 190330632.8 561918353.6 526001372.6 430161889.5 324161479.5 106773726.8 642134811.9 368208686.9 403977750.7 328228755.4 315776657.2 447378626.5 528073881.8 383618887 297365773 641253284.4 237620303.6 626441474 258438564.4 290347382 233298957.3 351680506.8 22510265.44 327221213.6 322001866.4 313172754.3 331703219.5 326784771.4 321363851
Uridine 801329450.6 372017259.3 680287528.5 444883607 740219349.4 452678838.1 630462502.3 666440434.8 673191480.6 988156097.9 601194838.2 931666084.8 542854658.4 695538986.5 2237789402 1175423826 311231520.6 426235288.7 538855495.2 718881976 681507035 700217400.2 423112460.1 1485920659 1238531937 574568107.6 609165908.7 289992111.9 1736687124 792301867.3 1277509561 1264223832 507628409.1 509046454.1 521895729.6 514445532.5 503775550.2 496488348.5
N-[3-Carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]glutamic acid 603127689.8 406498492.7 417934991.7 689246410.9 263058707.2 614078532 204306137.1 318185206.8 274353115.6 1089853060 464655586.6 450629769.5 114166695.7 952172530.8 274757974.1 538265656 24018416.79 34257195.61 53106720.1 736707933.9 1142444488 555035274.6 173203139.4 1106928630 913654501.1 342510496.2 710256737.6 486223282.1 1314359306 432883164.7 1362212039 558634078.2 385774015.5 388859000.2 409745041.7 365356730.1 334336864 324516984.2
Indole-3-acetic-acid-O-glucuronide 90451817.85 47783404.11 48562158.39 60661736 51254324.55 78546402.12 38250811.31 19720001.48 22966981.98 62713787.11 190245975.7 143858366.3 64722560.4 159997025.6 21561174.75 15669530.93 47958604.14 346682992.9 43083857.99 67357549.22 69944075.96 76938575.94 39241872.4 64722635.44 29154447.22 61360274.95 48467050.23 47596932.75 38105838.2 49376251.4 110103082.9 48395980.98 143100923.9 139897918.3 143294506.3 144064476.8 141911590.8 141004271.8
4-O-(a-D-Glucopyranosyl) moranoline 446015557.6 399829135 275594938.8 387526827.6 290381872.1 391276971.8 411823400 376944836.7 321253520.2 437060655.3 526763145.2 343336559.2 473565636.4 334087358.3 55578127.26 267318512.2 659833959 374142162.9 525236004.6 350992853.4 442366078.8 297025599.6 537461974.7 438277021.7 639117114 525367006.3 384690340.7 323932463.8 1574640.016 331623190.8 551581709.3 156697860.3 317695271.7 310322993 318629731.7 290247280.2 300736634.6 317464432.4
2-Methyl-5-propyloxazole 301736818.8 317947842.5 349996900.7 321932733.4 251429871.1 243128356.9 301436877.4 240030396.5 297556375 176457903 409505520.6 264179115.8 239625277.8 316123970.4 565995908.2 244353323.4 519981799.6 217412609.4 371567251.7 305013399.7 281854725.3 231331012.3 277853757.5 424037244 337570750 239009654.6 378873669.8 205112138.6 708027155 261471372.9 484210992.4 1355716377 298743877.1 292495624.2 292267150.7 297130770.5 291521435.5 295346772.7
Aspartame 152624929.2 127617626.7 728096692.3 176623182.5 286317622.5 177520591.4 144031869 247406024.1 394333156.9 787311801.6 513902576.6 308507219.9 435472436.5 400089032.5 2133605762 295849912.2 44935718.01 219812917.2 304197770.1 189285979 124217002 134067965.6 512727923.4 184497858.1 181891323.6 407400830.8 265407244 140108479.5 323672487.2 190137813.5 168379172.5 60309544.88 156617693.8 148050118.7 161026093.6 155055789.9 158620709.7 152988334.1
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 221216175.1 181658116.2 173572735.4 408490637 208702978.1 29164000.8 130663308.4 207946959.5 176274703.6 151817779.7 136665086 87654438.94 264603506.4 68626594.59 114912705.2 159957265.6 216145043.7 516094478.8 169089866.2 318857955.6 230211429.7 356813631.6 250790207.6 449146508.1 146121055.7 420096658.7 583341099.6 129865865.8 160847359.4 274934288.6 337766651.9 929945567.5 323498015.6 337069790.1 326865235.7 312791163.4 314710058.6 323503321.8
2,3,7,9,10,11-Hexahydro-1H-chromeno[6',5':4,5]imidazo[1,2-a]pyrimidine-2,10-diylbis(N,N-dimethylmethanamine) 257964229 242413624.1 174680950 203950493.5 197786292.6 318086834.4 302630467.8 321394736.6 397880060.9 188741698.9 241964100.9 234598815.4 329868161.9 472870542.8 12464305.42 346204744.7 549071086.9 305738879.2 284704564.1 159652529.1 410222115.8 36076632.98 314027533.5 209474803.5 916662291.1 164950967.8 293640630.7 213437938.4 215120136.9 268436206.3 133705394.7 229706770.5 265420174.5 267914028.1 276366486.5 265628599.6 259431120.2 266326678.9
N-(3,4-Dihydroxyphenyl)glutamine 166516465.3 636713043.7 432659411.9 604932702.8 374400354.1 206175494.4 661056461.9 496438609.4 250325829.1 368084955.8 366108955.5 436335868.2 474729986.1 152247484.8 41770494.19 539776731.7 434322894.3 449834935.9 396961019.8 225979805.7 219445018.8 379720589.2 350582960.6 191665116.5 196889447.8 399010792.7 357358554.2 294826030.4 97970319.98 315100169.8 258515573.2 67820769.19 357078973.7 355520391.6 368558922.2 339258862.2 356771526.2 364036386.2
thr-tyr 369992128.5 454650938.2 314041595.1 436135185.3 362899804.7 168014648.2 307514001.1 253496062.3 319284553.2 354938776.5 289203989.2 241666588.9 256137168.9 123680448.4 49709892.94 343218725.1 236469557.5 378773720.9 351079159.7 317610136.6 325368722.5 326976552.2 298181591.7 229940481.7 239655799.4 285423638.6 381396642.7 277276486.8 187328462.2 359974014.3 320313522 90651971.58 364497233.6 359706917.5 378923342.5 358594899.5 367998456.3 353404951
2,6-Diisopropyl-4-trifluoroacetyl anisole 133262331.3 236805502.3 429206593 67393722.26 117250606.9 159359698.7 676142440.3 141115775.9 301544267.6 107877215.9 168262415.4 207562349.4 256804453.5 178598446.5 20839371.08 51387114.3 42935045.24 85889465.87 101295363.5 56552258.68 134981864 49224131.75 16627504.02 36700444.27 91684721.72 82622740.32 34350264.58 53808060.81 45627064.22 47287137.08 130343254 15320271.3 124060938.2 125260267 125462126.3 119380231.3 124009199.5 123313308.5
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine 271852033.6 263253843.5 226973343.8 228301147.9 294266973.8 354338039.6 248632264.6 151688852.4 220568914.8 181729194.4 340449197.2 231334966.1 174964242.1 276437662.7 39320834.63 234915012.8 329116152.7 223526902.9 413318032.4 143484461.8 212694659 294016443.6 469137795.6 320775595.6 209006298 218857378.6 186157492.4 259920754.1 143437489.3 273629637.6 140824469.3 137226445.2 246150846 273806568.3 250379392.3 252357076.6 254943835.9 258794866.5
Caffeic acid 3-sulfate 674987263.3 368105565.3 142409386.5 510537469.4 444352686.3 437140510.3 81714139.15 19836312.68 64618122.67 292984998.8 263751637 373140344.5 280254051.2 500055623 138215240 50846213.1 246262008.2 396913684 362891808.4 1160860144 678714298.4 913540725.5 348229138.6 728328614.1 338035514.1 426345711.5 128831286.2 501030870.2 3341266244 334509794.1 578987484 1422533903 277988968.3 260802213.5 301919919 263319232.9 286599852.4 261775405.2
8-hydroxy-7-methylguanine 648994232.5 399696109.6 472538208.9 481222681.7 184095787.1 374519693.1 332780952.9 417749333.8 468844383.8 381289378.7 418187173.5 789923494.6 334033554.3 283740225 93154120.47 863555639.2 299143655.7 94023878.99 174868938.9 279551899.9 310549446.2 362796625.9 261141891 411492147.3 709044364.1 276569484.2 851757006.3 174958516.9 2763950.21 252294481.3 200659752.8 181862461.4 363218396.1 366148290.9 382822922 392156924.7 323929020.1 306164551.4
Dimethyl(2-methyl-2-propanyl)[(2-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromen-4-yl)oxy]silane 68000804.4 89330291.24 89719524.81 101516104.2 105348411.8 158859850.2 128644294.7 152676663.7 148889578.3 183867418.3 143969140.1 97251096.59 254333823.4 138787918.1 35393808.07 96643415.87 260608820.9 198180787.1 263257840.3 67183528.85 147509999.1 150788318.5 539245905.6 299585562.6 322517860.3 211659710.7 192535943.2 195116795.1 90446994.37 90950809.94 135022598.2 59834672.09 155962761.5 157327742 158399459.7 152887442.4 155109488.1 153861176.3
8-Azabicyclo[3.2.1]octane-1,2,7-triol 239498829.3 248644258.7 356026787.8 212292330.8 341757284.7 295805142.8 313321577 586206930.7 217773075.2 187437620.3 498688450.9 284753592.6 325412669 542991334.6 638168238.8 221136361.3 443459559.8 87794500.6 334958835.5 105686284.9 261615806.4 217267798.8 164620649.2 292660125.4 473220234.8 230076286.6 196931707 157592649.2 398947321.2 256636442.3 331248598.5 1688143963 223458440.3 208917620.9 219688285.4 213493531.7 216483902.8 219109581.2
3-Amino-4-(2-cyano-1-pyrrolidinyl)-4-oxobutanoic acid 413182221.8 531222856.4 271846496.8 332530923 480304844 523655002.9 398537869.3 218137260.8 302144704.3 356847831.3 307798071.8 474920232.7 235007268.7 485488274.8 218626210.6 346185878.9 210112428.9 139515927.7 257598132.1 287913689.9 198510100.6 803722687.8 259507439.3 346384452.5 489092909.1 358537401.4 258964419.2 261044248.3 1194302307 285929105.6 899102796.8 4776708053 464463455.6 456954996.3 469131932.3 487251673.4 443700252.1 446636964.2
3-hydroxy-cis-5-octenoylcarnitine 669847271.2 620374538.8 288678320.1 720126859.5 639886734 46114827.09 274892770 350022958.8 472020143.3 52105858.76 412715002.4 292536548.4 270976045.2 45558718.81 181453023.6 326468766.9 144986811.2 181832156.4 218547077 189036220.3 166563813 173449590.3 192728227.4 200666528.5 194555362.2 158883384.2 272706879.9 401467109.3 203235796.2 287278597.8 203861890.6 78047827.1 340439137.7 326674708.3 345863002.6 329681987.9 326729236.4 339801768.8
lycopsamine 241884714.4 151781806.8 116011734.5 209466256 135441116.2 24757419.14 82071944.75 86074682.58 78319766.95 70876609.64 54168904.52 131391760.5 97602273.66 14382053.99 18808978.4 51224853.11 462239898.8 451212087.2 229738394.5 188136509.2 115795798.6 78806575.39 263303073 106373553 180782905.6 115989590.1 221238271.7 381143798 46291516.29 155630269.6 65611432.02 58321777.64 265402976 261006982 284059795.1 256051693.3 208631531.6 267308586.8
5-guanidino-2-oxopentanoic acid 287585927.8 42820838.6 161531592.8 310617639.2 163631676.1 312736986.7 148671606.1 326777226.1 119591045.6 348100499.7 467665900.4 409892512.7 391537109.5 215225127.7 61068134.62 124757542.7 103225350.1 321957708.5 219217784.7 263465439.1 143211694.4 563776580.6 173193067.4 279425041.7 594045630.2 535572521.2 251290442.2 515669014.8 36736519.69 450603784.3 185001660.5 587484466.4 384379365.6 378541972.5 394838084 426337661.4 375872324.1 360395863.7
dihomomethionine 69572518.44 15116872.97 21085506.55 83128698.93 11216784.81 16728430.27 73572287.05 113414086.2 41643285.73 63151190.45 64897752.52 129474099.5 108883362.4 89856086.15 43402012.96 102653569.7 298288489 64299242.16 114798067.6 280946947.1 111084129.8 151652998.6 71355559.92 177073621.6 227965112.5 161884944.9 200247676.1 101080990.3 403593236.2 74728328.7 186483865.4 102609993.4 131898472.4 129556160.5 135095232.5 128710368.9 127183373.2 134554383.7
(2Z)-8-Hydroxy-2-octene-4,6-diynoic acid 145979888 239774667.9 112366177.1 108378439 180356211.7 372216639.8 184299493.3 266378317.9 527453993.4 139609765.5 375419832.3 115758062.4 269882053.6 315178035.9 20322485.27 395071377.5 45152841.08 161485605.5 134963776.6 97414216.27 109523000.5 280138969 95522635.55 297970326.4 81022805.62 90202323.36 169694614.7 167239862.8 81441658.51 101201032.6 32848810.49 111105733.3 118538769.3 124319054.2 108161289.1 125550133.4 114665632.7 116336063.1
Xanthurenic acid 279277524.8 369417878.9 426179758.6 375648020.4 268646891.3 600517817.2 251111366.3 496246373.7 584795253.7 517754076.8 598548533.4 488752572 402478003.8 331913326.7 32771791.98 384698236.4 242250324.5 360699244.7 284874268.7 118216705.8 337837230 393257829.6 396978149.9 286251360.8 185623154.4 251207216.2 228944909.7 197321362.4 28326322.31 213063336 326082287.6 70947593.46 302639415.2 305638348.2 303014071.5 304825152.1 299146913.7 299877250.2
Erucamide 182689695.8 249011752.8 123949549.3 117751044.6 249927282.6 106285672.7 276280011.6 384235240.3 88583071.82 102693597.6 170626410 130324366.3 261276043.7 170252147.2 10304035342 118272930.2 38642111.29 68439399.52 72481957.57 274811897.3 193540725 234149139.4 209733714.6 272051308.5 213044687.9 123544655.1 916604170.3 138781295 1945360808 324787735.8 327971069.8 13765045710 80559989.21 82586305.06 75490433.96 77647918.06 73202105.84 78349097.44
MFCD02728197 635109371 427123622.8 324178537.4 426964496.5 349324569.4 885936697.8 263633750.7 191063529.5 385254544.5 186035714.4 281433862.7 225873258 238588047.5 577385751.7 60212592.57 263837529 243584370.1 270088826.7 318268033 156363705.2 252307467.8 450266169.3 418688977.8 248202139.2 82924641.04 321324535.2 226267642.9 202252152.4 151848803.6 412342164.1 77737556.51 124990956.6 242015196.8 234005769.5 247929618.6 239121594.2 240567357 238367946.8
MFCD00008585 256320127.8 75991881.32 194672455.4 200417013.2 270196566.2 158664862.2 140449760.6 279729906.7 270511639.7 300365436.8 406185022 132809112.3 217872545.7 183463305.1 98240966.91 269247123.9 263500464.2 235781018.2 146034654.7 221280394.3 405367705.9 221959263.9 222945026.7 216159616.4 130033554.5 99977019.29 203606429.7 352357294.7 147153955.6 213236395.5 159177165.4 69170490.35 239086655.3 237206394.8 244585707.8 226523064.5 244663878.3 243044749.1
1-Vinyl-2-pyrrolidone 241584271.8 161476318.2 263453952.6 153585610.6 408118252.4 117985411 496229203.2 166467191.7 266552750.3 184090962.2 229853856.1 280155068.7 415835354 209582564.5 263323767.1 141805008.1 324269640.3 264553979.5 432831452.2 249836865.2 200771175.5 158142113.1 181131367.7 222609567.8 171539723.6 211616337.9 173440655.4 220208722.1 504316862.3 264688318 263902425.7 1537538115 212102873 208970059.4 206791615.3 208672224.4 212245597.6 206855123.6
2-Hydroxy-3-(phosphonooxy)propyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate 240494457.9 138811027.1 142051692.1 251986273.1 148723736.2 92181704.8 163179544.2 231384647.9 237996809.3 380973374.1 201116542.9 85616285.79 47812089.42 64006398.35 13808458.65 280592230.7 359279414.8 333017486.3 162789635 56389834.51 116991515.8 47582921.06 202156056.2 129184189.5 183757952.5 214969873.9 83029587.95 175134497.8 20848190.24 207471459.7 74779477.19 86119965.04 231016113.1 232298732.8 232715561 228008925.8 224446611.3 230276317.4
ST2975000 265576567.1 381231623.1 288998542.6 308678900.5 240880157.1 335910673.7 380752972.9 344422425.9 368185950.9 281278239.4 350126614 274212160.7 384325868.9 285579846 287549903.7 269713048.6 460769392.6 317282387.2 400017157.9 226212380.4 300483176.2 231790081.9 332642620.2 252149636.4 341827717.1 350779257.2 246975650.4 247828131.7 448841601 221873075.8 368708515.5 1355158368 248684664.3 245065714.1 249538959.3 245233739.7 242443359.4 247249112.6
YK6000000 120074070.8 165102415 202586939.9 209974867.5 100545318.6 90826150.45 80494969.89 243201564.8 286795568.7 154405415.9 96731538.56 148733892.6 102606026.4 63144174.2 26691040.4 203297337.9 225389494.1 186458005.8 234175921.5 132562938.1 206699709.3 190381086 340558353.8 120868354.5 94509644.96 118885462 257538927.3 283219119 39263608.69 324809730.9 49308346.21 78852289.02 181471801.9 181990432 183286294.7 179561804.1 182057841.2 184866809.3
3-(2,3-Dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 122361311.6 84388089.55 144265009.1 115851878 52520836.94 35615315.76 81192199.29 338872634.9 79970133.58 90483452.56 62839966.89 113039209.8 65046323.18 60107934.96 47358197.71 115238622.2 405110585.9 244481136.7 190545426.8 129302316.4 229974704 61499404.49 207381598.3 122464008.6 476758803.7 159295143.5 127265070.7 129530032.1 224332781.9 101672024.2 347356970.3 231547942.3 218132651.2 215456187.2 216659593.5 216001404.8 210799243 214903935.8
3-oxo-C12-HSL 466457028.4 540862017.4 337425975.5 414830411.4 602572619 327849091 279605957.4 253755638.2 391717183.6 245962466.1 260265356.6 310525518.7 396756418.2 142533419.9 79352468.64 367185786.9 260030207.6 273728566.1 349174161.1 325577482.5 266539604.1 200290640.2 239806112.2 285497009.3 173852517.7 279266023.6 177752876.7 304748514.1 120274838.8 165742474.4 214921097.3 299905320.4 338757700.2 330882891.7 335765650 329189310.7 327361171.3 335773471.1
N~6~-{[(2E)-2-Cycloocten-1-yloxy]carbonyl}lysine 157243615.5 304310182.2 312699044.3 469275711.4 354160050.3 181926831.8 161106634 165835984.6 476783985.9 305935617.8 125868741 112537842.7 254332163.3 91306347.48 382118646.5 419819406.1 344144595.2 267899629.9 178107524.9 46213251.09 172177235 49780372.07 110851988.4 92375393.46 203896801.3 191233265.2 140027837.4 99457547.76 22274437 146129751.5 244659254.8 43811877.69 284539197.6 277012064.6 281946028.4 280269783.3 279377480.8 280579612.4
N-feruloylglycine 250669969.1 174268770 223824056 170207372.6 558101651 451817201.8 227339179.7 298248751.1 213521965.8 197156795 468591978.8 160313167.6 263523719.8 574922527.3 13326370.4 443456338 190577234.5 123957391.8 278776674.1 124728326.4 181122178 456431509.6 448981482.4 1464563264 260505863.1 151251123 377340200.4 144232721.2 98518958.58 205542126.6 57904289.21 63548095.34 187212140.6 182866042.3 187604829.4 183874733.4 184345960.6 184819837.7
(4S,7R,8S,9R,10S,11R,15S)-13-Isopropyl-3,7,15-trimethyl-14,16-dioxahexacyclo[7.6.1.0~2,13~.0~3,11~.0~4,8~.0~10,15~]hexadecane-1,4,8,9,10,11-hexol 109272775.3 253445552.5 197356968.7 290065868.6 229804369.9 102319619.1 222561256.4 155936415.9 494995041.4 89940495.11 195587894.2 286719383.8 140906207.3 279288969 139938291.4 165945828.2 157874022.9 111502335 325234812.6 121669927 110654174.9 839574551.2 472337973.7 51721429.28 108083707 269700686.3 400311044.7 277937149.1 144452259.2 363669036.4 71379384.11 73921974.64 189545723.9 197475405.7 200811237.1 191253003.5 190690815.7 187948086.7
DL-Ala-DL-Phe 348017640.6 432940362.9 300340307.6 506183572.6 419106318.9 686795359.2 190482523.8 321285558.1 286090889.2 168924328.4 259527942.7 158223568.1 232372187 570607293.1 65549118.82 285041904.9 153238600.5 247017952.3 190785994.6 131724712.4 437725259.4 448257060.5 249383875.1 259142557.6 63360808.57 446197668.1 181615216.9 189397633.5 99518281.98 348327508.1 187281382.1 53988171.44 273228264.5 267645460.3 278658279.1 270615197 266653723.6 274017159.6
N,3,4,5-Tetramethoxy-N-methylbenzamide 132193968.6 275711362.2 199442085.3 96553521.41 388220031.6 124933813.6 430362405.6 131259914.2 225251337.2 56912912.51 120691541.6 284237476.2 79087589.55 54431211.73 49290916.98 278975571.7 285739933.2 60773010.45 394492621 47992478.62 220563628.1 77831285.07 213398342.9 28897500.34 51134279.74 248202881 54889086.61 149300344.8 11039756.26 162432417.3 57957193.82 38424627.87 196764712.2 187425710.5 191323735.1 191537929.4 193162539.4 192250745
Troxipide 154801927.1 79886195.93 100901304.6 156939378.9 111433687.6 216403318.7 81053844.59 89332647.98 78897423.22 74224807.97 171940833.1 68997918.74 142827699 228234809.5 42218036.2 23153904.6 362050949.1 67590525.43 142088330 144268519.5 237854929.6 79746925.16 76921252.16 154973998.1 347378164.1 63279291.41 150049327.3 99588675.27 603161208.9 67133821.34 314827550.5 176619373.8 141856562.9 140545100.4 146150814.2 136659401.7 143034054.1 143793397.4
5-Ethyl-4-hydroxy-3(2H)-furanone 156746568.8 262863789.6 289537848.1 209092949.5 492108373 195139112.2 226293274.2 188404035.6 196681657.2 135714709.5 167793265.1 218866867.2 123653263 318051283.4 466795153.4 280143885.3 183118124.7 160372126.7 272559483.5 224325520.3 188312580.7 415812938.7 233742123.2 112026758.2 124277077.5 220789007 176009829 130690198.2 393248455.2 246740932.9 106161835.4 2112400173 196914356.4 194849883 174825304.3 198443862.8 190882413.5 194246499.6
S(6)-acetyldihydrolipoamide 140312725.5 278840153.6 65677846.39 162188291 228480161.7 265908412 1650680.196 148537176.6 225645639.7 76123241.08 229219540.5 168973727.7 288799814.8 288623032.4 38007631.65 325591374.4 211795660.3 140986642.4 172081413.9 132104104.8 146964011.9 124907384.7 192247474.3 152375294.1 144210103.6 186668633.8 199984639.5 183061639 88789856.65 146417140.8 174784119.9 35355208.09 151951033.5 150157959.5 150628652.1 150483492.8 151577728.5 153135156.9
(5Z)-13-carboxytridec-5-enoylcarnitine 272585944.6 204314094.5 193692372.2 204797406.1 139798910.9 234006342.6 120296897.1 162339103.1 142023232.1 207471224.9 174077072.4 91627889.15 77933529.19 119922124.3 76734138.66 182724198.5 178643477.9 288704928.9 357844161.6 174833934.9 132049380.6 122105625.8 118685097.4 183182542.1 118218989.3 104581770.4 140262652.1 84207811.26 192105368.3 123474388.2 234686078.8 181095413.8 225523782.8 238871165.2 237116995.1 228427623.7 233214028.6 226801821.3
β-Asarone 265586024.8 331192501.6 149240647.4 247263289.1 224862340.4 178146951.4 194471458.1 227595194 237882719.5 324034798.9 201656972.5 148457070 208347650.2 141246056.7 251611390.1 153309555.6 333004666.4 375590567.8 383480384.7 268434025.2 254952253.8 353681857.2 275203222.6 315351644.7 390171007.2 233612788.6 343550741.7 294694048.7 211284744 248124646.3 457128865.4 274586995.1 311543529.2 313425176.9 311566337 307437338.4 307615984.8 307498542
N4-Acetylcytidine 187425446 298820958.9 221702587.4 238999770.4 181442161.8 250860623.3 308314857.8 275091345.6 293772104.7 234694538.4 281143973.8 220968545.1 343018725 228449212.7 126052062.9 201573052.4 368358088.2 253954288.7 345278270.7 124505800.4 210460745 158670102.2 282819518.7 156423705.5 261493497.6 285068284.3 194531367.8 193684390.5 75010381.75 167933945.4 253441913.4 27052519.16 187422868.8 181510749.8 187017484.8 182074841.5 182865878.5 184366317.5
fenetylline 200521666 134795291.7 174000828.7 161033024.1 99126683.66 57575927.54 76590834.89 212281162.5 97169022.53 24829245.27 93404826.4 186874089.2 191445352.6 43641692.78 89467768.95 193710801.3 170784400.8 251428754.9 72637619.44 189864486.8 107460945.7 158449279.9 114770838.2 166224080.1 222499087.4 106639000.5 159652151.7 209510680.3 68720855.16 84621891.76 149630740.4 25294981.68 160925655.4 157338254.6 160323747.7 151329851.6 187300527.6 145614592.2
1-pyrroline-5-carboxylic acid 618692571.7 387192981.7 333000808.6 307034415.4 501580526.3 224520730 354771274.6 370112521.4 322366797.5 462109898.4 443526023.5 527709588.4 269264791.1 627563842.6 2364107206 108918038.2 290225042.4 527737723.2 316392611.7 528932769.7 665282204.8 917697594.9 198405450.2 514454649.9 218561382.9 601400646.7 439772197.5 679122629.4 1431364492 769543028.7 582237687.4 2650748923 298789443.2 346859769.2 348235387.8 327486936 215744357.2 345982635.6
Furaneol 150223669.9 175803586.8 165431460.3 180043807.7 139640316 117555518.1 109122258.9 189063015.2 148295236.5 226963322.8 159909943.4 114193695.7 95324518.48 131802252.1 1342825414 193634947.8 263630653.3 169765859.3 188512806.9 188089115.4 294787712.4 224636711.3 129322554.5 173911315.7 149324439.7 165958813.7 155243038.5 108154640.5 446209224.8 218116749.4 148684041.1 1841735908 151564013.7 155550190.8 153778819.3 152294259.4 150722191.8 153306483.8
N~6~-[(Allyloxy)carbonyl]lysine 313901465.1 357760027.8 143842529.5 158310600.8 201221096.8 315698403.4 311305761.7 137151754 163958780.9 133120855.5 175450591.1 174368959.7 166411947 456584164.3 22577709.75 164549967.8 185763509.8 144006375.8 313703682.5 85043049.05 193826950.1 168391358.8 131809261.4 112672759.6 162264022.6 194606695.6 206490459.4 116824482.6 156460094.4 156846219.9 446784805.8 53964658.71 146822653.4 144481922.2 151202086.3 151236058.5 145934824.8 142210740
Dihydrothymine 216098159.6 275155440 344826905.5 100034913.3 771772021.8 482757643.2 144130973.8 119066447.1 166424519.2 70250311.63 73130993.86 149409773.3 100458330.5 701391331.3 2082006455 250493144.2 49753878.55 67320896.81 107582289.8 266916624.1 256874963.4 218117916.5 197480092.9 248357646 199742471.2 242164390.7 177111091.4 269147601.5 2346848122 233148540.6 182985646.6 5392770949 178109555.2 179876356.6 181026283.3 175254034.9 194904516.1 156627572.2
Cholic acid glucuronide 34951991.72 512206215.2 88667480.34 23069322.36 8954430.506 123713237.9 46195557.04 22991915.68 55887483.56 231118666 3658272.164 33904215.6 57318940.79 34262070.31 286281546.3 67058637.57 6856571.917 164216157.7 62343167.26 62523984.56 34626931.32 75462921.64 95368883.7 27493671.71 62599517.39 82450382.53 127397607.6 125079630.3 18173960.65 33353656.94 250347134.2 90277412.56 104462805.3 104284017.2 103887905.7 103318390.7 102823757 101880931
Talarozole 273764526.1 288861095.7 135374200 265475105.4 101692230.7 220785568.9 219573843.5 120945141.5 85829016.13 206970835.7 607220896.9 155987338 144657795 64758783.72 29242454.1 247020905.1 166102379.5 178450287.1 123181365.8 352794458.9 227940327.2 75711672.63 93955240.04 226271428.7 178777797 175787422.3 238894195.1 210583298.2 78511373.84 317674964.2 175073673.6 89785560.43 202747969.5 197143326.2 191912089.3 216802763.7 211716260.4 218272535.9
N-[1-(Dihydroxyboryl)-2-phenylethyl]methioninamide 132493673.1 183003695.7 176359967.3 121496332.4 298700494 166888427.5 153536289.4 119758416.7 230584435.3 87090512.22 84357513.03 82758257.59 116271586.7 177024473.8 6042473.11 88469643.33 91040587.52 101126484.2 140330765.1 43236727.05 150806144.6 119813297.3 255132712.8 110770698.6 71680349.39 112495740.4 86137780.4 104805475.8 44601285.54 162758971.4 85630871.07 25788650.23 143022666.1 141621379.1 141706894.3 143825271.6 140079369 144416949.1
Benzylformamide 101394367.1 118081879.5 138862021.4 222838632.3 134446913.3 262581373.9 203970750.4 213265378.4 234314660.3 88021640.36 167556549.5 433281696.5 188784615.8 162602256.2 644739884.4 217950296.2 328049645 323480854.9 143490406.4 369458517.1 160024176.3 192130399.8 121742989.4 203735960 118012413.8 309131458 108867153.7 149539329.4 2308908565 102487800.8 298909199.4 4838128165 240002033.5 240710244.5 234365790.8 234592503.1 236097925.9 237428226.2
Adenosine 3'5'-cyclic monophosphate 198534936.6 138825531.5 181319109.2 189334794.2 1315213.08 190189678.4 121578641 185389600.8 196057374.8 246978305.9 273827669.8 220832400.5 196723452.8 263529354.4 6232236.156 271903493.8 232486083.2 143883372.7 172993017.8 246358162.4 230987667.7 256841053.2 217247021.1 324866052.2 335241833.3 199555699.4 364052914.3 217922269.1 3281907.34 183417734.8 314578446.7 40942182.3 171348186.8 172128205.7 171746062.9 200509751.3 168213095.3 150418905
6,6a,9,10-Tetrahydro-2H,8H-[1,3]oxazino[3,2-a]pyrrolo[4,3,2-de]quinoline-2,3(4H)-dione 1124231504 183060393.1 62698629.71 565343307 56426380.24 60694103.32 222156234.6 82448561.46 140220722.6 153347926.1 151057456.5 174827442.4 183587294.4 48200324.53 48590373.62 57824217.99 98139748.34 75054853.01 98824644.35 233732688.1 351884088.9 140872621.1 103082514.9 177856410.6 9005302.478 133201959.1 237622783.6 101505472.3 50343813.95 218775633.7 28826943.77 33441597.64 202086715.1 196013758.3 197630718.5 202515055 198841623 198666928.3
(3E)-6-(2,5-Dihydroxy-4-methylphenyl)-5-hydroxy-3-hepten-2-one 253742553.7 286768722.2 131671557.1 223097085.6 214738951 158739372.8 177522518.7 191193073.7 191479972 307618858.1 184577566.9 130783722.3 167389968.4 123575067 259154893.7 148999919.5 288111816.4 317270772.8 337873700.3 232351326.5 249341604.4 351191248.4 237800078 284793206.2 364622928.5 211937273.8 313524635.5 263908760 146704745 231854409 433236415.5 199200767.4 276152793.1 277814383.1 275575722.6 268674971.8 273753722.5 274216913.1
2-{(E)-2-[3,5-Dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]vinyl}-5-hydroxyphenyl hexopyranosiduronic acid 514737461.8 174479037.1 320621454.3 557931635.1 36587020.58 81059755.37 355276554.6 156713532.5 321337839.7 83125173.25 119571540.8 328052016.1 131592458.2 53154599.7 12526009.65 200379995 144207816.8 987828.9547 56038534.69 195747983.4 64270376.78 102483556.5 60648801.42 100895522.3 21202753.52 101626188.5 285195185.3 67603093.05 3046340.38 65876113.31 6296240.806 12907497.44 152529878.2 146288385.5 161562801 147362613.1 154497657.4 151267785.6
1-(beta-D-ribofuranosyl)thymine 175937165.8 287025530.3 186215459.2 393269937.9 211013490.4 212514244.1 138098137.3 168993049.9 168449865.4 256123783 258570346.5 462292051.1 95773830.68 156356808.9 232777429.2 324898534.7 62383364.76 384377158.7 91481140.86 255093339.8 263719374.5 274220928.8 259494122.5 297266405.7 466974829 393151106.6 429683304.2 357123233.1 539919191.5 285189793.7 173294513.7 1272467206 350831058.1 350291046.5 361932643.8 355699650.7 332502291.5 316880132
Acadesine 161309129.9 127008693 164330006.8 249304248 231897251.9 199641650.3 198974225.6 126261386.9 94378029.17 155481708.6 387865685.1 191059865.3 166966713.3 273949989.7 48072903.88 197715352.7 117776978.3 187359579.4 187076063.4 191651672.3 153832559 157129751 114695258.2 120851343.7 377717247 130882059.9 103165662.7 87484867.86 490899440.6 209938653.3 294886605.5 57429827.45 195175564.4 202012565.3 204389887.2 186656207 201594175.6 202032834.5
11H-Benzo[a]fluoren-11-ylacetic acid 208591954.8 138559522.6 251381623.5 285747063.4 175860116.4 228298614.5 182501438.4 257653153.4 273462577.5 218923861.3 244216578.1 207778771 266676103.3 236139011.4 85104238.13 202105223.9 225212263.6 266947343.1 285929586.5 144353945.6 243360265.2 202953233 249156753.3 257080104.3 292341338.9 182303695.5 169996979.7 190234073 110841947.7 207467091.1 209151874.6 83933367.82 207936952.9 200656588.1 216341338 200473018.2 208630520.1 204555481.9
biotin 190567422.3 228822973.7 227448477.2 171876103.6 192220187.8 185840330.4 207531162.5 182543950.7 195826359.1 192979650.4 209129010.4 185744851 170898807.7 194279844.9 57111540.59 170555897.5 188879500.7 127702611.4 225110754.7 134940165.8 174407606.9 151045329.7 166998370.8 156024425 190076299.1 199531969.2 143252580 166167605.4 99393421.23 177875434.9 222628111.3 51236074.6 170844848.9 163287075.8 167626285.5 168434693.8 164873148.9 170534181.2
5-(2,3-Dihydroxy-3-methylbutyl)-4-[(3,3-dimethyl-2-oxiranyl)acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)-2-cyclopenten-1-one 36735809.07 182395474.3 216368381.9 80737409.99 57472673.89 25395468.72 205484793 79526519.27 184877682.5 57060018.21 39247430.02 166139009.5 218357835.6 53206602.44 213368537.1 83649789.65 162374086.2 251460362.9 253695306.3 45852434.38 8809645.133 247324415.7 320249432.6 36757418.84 80009405.33 98365365.77 147116616.7 175299784.5 150730136 132044481.9 151386662 99088751.72 166305250.4 159920446.9 163908962.8 162475677 163305023.1 160023501.3
Xanthine 172394742.6 202080235.6 236143182.3 141090251.6 94743604.3 176282803.4 269878389.3 175167210.8 197281107.5 465238320.3 225475300 157872627.4 168568092.3 218681181.2 55773287.39 196106898.3 179298133.9 169190683.7 178939801.4 105634152.4 162057901.4 118219076.3 169484671.2 197074536.2 253474672.8 242297190.1 216901442.4 157197299.1 11435233.4 180806890.5 189394417.1 182897050.7 159508134.2 157792345.8 158964835.5 152303310.5 161538992.3 160495259.1
Methyl (3E)-5-[(1R,2R)-2-(2-methoxy-2-oxoethyl)-5-oxocyclopentyl]-3-pentenoate 155779983 208134122.7 92603445.5 164458048.5 142459568.9 108745019.7 126558951.3 148425057.5 158296607.2 227170284.4 130944626.2 85463867.08 132736633 88500076.86 241842039.8 84372964.86 234089203.2 282832067.7 285165321.2 159373282.4 174464905.7 222165303.4 187559152 210040713.6 246273615.8 152810252.5 196668633.9 202912296.9 81779390.62 165675756.9 263087577.3 148623698.9 209082043.4 207790084.7 212023771.3 209672969.9 204759846.6 207351193
Artesunate 116370910.5 180283176.3 116949736.9 99657290.98 214190894.1 126145258.8 318945740.5 100399816.4 94264990.77 135640248.6 108005617.5 115836277.5 112444234 175901002.1 9487555.348 334178277.1 52004151.29 116012528.1 196075965 106109590 84325412.89 123710913.6 90323958.23 94426650.6 107244180.2 107832772 88752272.87 153042450.7 72469647.14 135336742.1 116182120.6 19512174.58 127471806.5 127840338.8 136998956.2 134239556.6 127391386.6 132724462.3
MFCD00672388 200505815.6 101365001.9 190420290 114834461.9 104607436.2 73923587.81 149392163.8 121351560.4 59863215.86 44353192.24 68040367.31 90920552.27 58934041 110979964.2 35456327.06 40978357.12 129928019.5 218387848.8 125956436.2 190554025.9 22017673.66 33144815.33 56057986.65 125460519.3 85110777.04 77796542.72 72611692.65 35413482.14 107717963.8 95512492.86 82932371.06 84319850.13 148178821.9 146120250 153944635.2 145473253.8 146567424.7 147913716.5
streptobiosamine 152467748.7 237938066.7 200918845.2 201099949.9 170536923 137730162.2 180345923.5 164370257.8 143221328.2 210221145.4 166636119.5 152312756.8 136391217.6 261773952 43155324.98 197430245.5 153569966.6 159130580.3 259655636.2 251914259.6 254537024.2 327170770.6 159904140.1 128700109.4 199238794.8 262202213.8 198977562.9 122148001.6 194603456.7 177762532.6 450309996.8 63787945.6 158539819.6 157494116.5 156256227.4 159805594.5 161528136.1 160015291.6
3-[(3-Hydroxydecanoyl)oxy]-4-(trimethylammonio)butanoate 229708258.2 273997402.4 117901510.1 261435400.2 127668544.5 347417843.9 200748588.8 223122633.3 178029493.7 263969274.9 236755096.1 131932392.6 131982558.8 380593028.3 81884042.37 132464341.8 245554896.5 239798902.1 215722361.9 235983828.9 227093880.8 354497873.6 253359625.5 224326070.6 229993647.7 186328333.7 218437473.6 225529835.2 189876145.2 229593766.5 296026969.6 181524517.4 214756617.1 210634407.5 211915462 210999426.3 205238642.1 215840130.9
ISOFENPHOS 240722934.8 228475172 213599171.6 276340133 297842174.9 249560931.8 155483627.9 211508902.9 240635656.9 230206418.4 246645838.4 200531487.2 161100813.2 213199947.3 96420898.63 199247664.5 254812499 177270473.7 220581730.7 293496290.7 238494806.7 209583851.1 197780204 280028851.6 281160826.4 221281197.7 155417813.6 186589880.5 486194368.2 194369444.9 366359334.4 252836256.7 209406809.3 212521794.1 216041805.6 205106537.1 211229122.8 212027634
DAMGO 60463174.61 79506600.68 98068750.16 53139780.83 36061265.1 341100186.5 45086356.96 50735824.23 123348682.3 109633223.3 75406098.24 70620964.78 39849437.74 288310942.8 314731581.6 175809107.3 260566180.2 43748921.65 88954339.01 187949724.5 27550177.11 163732011.7 124037288 334296849.8 65866758.33 283958010.9 126080529.6 466994795.5 89734058.11 46770372.56 169081087.2 75093935.57 93207676.56 93095045.26 93872488.88 90246505.94 92653202.34 93746252.19
thymol sulfate 41368330.03 21541795.1 34607583.14 43037845.22 32955365.3 62142801.24 24931891.8 46033141.1 45492125.93 139871575.9 52744139.06 49995999.97 32747184.45 57400394.98 15289137.38 67819857.99 135230136.3 120237023.5 76649997.38 88244852.79 113053792.8 42047534.22 75945441.05 56427516.01 85972752.83 85451443.55 71010434.69 85092593.88 30675803.01 68253207.45 69162400.59 49788255.79 89349293.55 87652486.54 87710941.25 87567650.62 86115837.44 89989800.2
Oseltamivir 21680970.43 144265432.9 44096769.59 103285486.4 52115337.3 54551586.75 46528858.35 81931537.44 55310843.43 116498383.6 25509494.95 41804018.05 53248124.31 57636409.94 92274105.68 51456501.13 99233140.89 112512237.7 267738680.2 16621746.31 52772763.54 17685378.25 71840425 27521700.18 97216598.31 56077874.38 21753253.52 16293887.39 135907139.4 47164659.55 264215762.3 61697525.31 107972267.5 106011821.8 107973457.7 105609047.2 108683762.9 107045256.4
7-Octene-3,5-diyn-1-ol 156869817.7 134854113.9 330180500.6 232037727.9 144936417.7 256567237.5 155552218.8 237392885.6 203059725.8 125204294.1 130273843.7 95624516.38 176606883.4 327155484 89891185.72 173956164.2 136823331.9 168844587.2 210226549.5 67382438.43 183109841.3 193567653.8 156104481.7 285190912.3 161551871.2 227272375.7 177557588.2 141302705.1 595892638.6 142429651.5 9228634.85 2085466186 183556545.1 178166934 173566165.8 177524114.2 184030117.5 182011264.3
(R)-curcumene 116692767.6 87785075.21 131672696.1 44413627.21 192959802.6 87443471.39 203493323.6 60569450.92 112012119.8 159040328.3 77509504.58 127034300.7 137207717.2 69115314.8 137435280.2 50834455.58 130223353.3 253052088.4 139819038.6 72105343.3 32651638.59 83118821.05 82760566.3 19373404.29 30078417.09 88528007.74 61804271.11 122955250.8 35699416.47 130811787.1 135733332.9 36190569.5 131315915.1 132296858.6 132979952.9 132335861 129915959.2 131487426.3
dihydrobiopterin 144360174 182231211.2 298693991.4 83193257.32 297456716.3 278568288.6 149805742.1 109384398.1 257197018.1 308747075.3 191141379.2 279765131 115717964.4 543809792 14079889.35 281311508.8 129644471.6 202186370.4 227133925.1 202380857.2 185429150.9 419415322.2 99491674.84 460461738.5 416629899.8 222185264.4 673505197.4 119443672.3 291876164.2 191065564.8 265899794.7 125250346.3 177646319.1 177052590 180422691.8 168958696.9 181598568.7 181363868.9
beta-Pyracin 201407392.5 222025972.6 264160190.1 124266404.6 303259977.2 296391466 174498214.3 146692261.6 280914081 151636399.8 147153965.5 163511279.5 153913217.6 132986622.1 358111074.1 342671722.1 168380485.5 147997862.6 122837741.9 288373703.9 281349475.9 246435082 119633574.6 246997727 163554894.7 124606020 270041812.8 140594246.5 2324110367 160518517.1 246283716.4 2166622014 155122467.9 153945711.3 145873385.7 162366025.2 159696997.9 153871594.2
3-[(1R,2R)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl β-D-glucopyranosiduronic acid 52561811.75 84727259.74 114660793.9 51827703.11 85938382.48 46728681.89 153325221 108629489.2 94818328.18 67488624.27 46138212.78 102692697.3 132090500.5 58326762.89 358859859.2 64963473.88 94848642.29 213132447.9 163293888.4 24530805.94 8240630.79 234876289 163005196 31001748.08 60851131.05 53695171.44 94169574.21 185119756 99343936.56 157936387.5 58261565.78 50642424.77 109661469 112140737.5 110502807.9 109599892.9 105246783.6 114254257.9
5-methyltryptamine 191614117.9 274078707 199323032.3 274547496.1 271488028.7 375422401 125004320.8 203199071.6 166436190.9 92379807.76 135328053.9 84828607.59 155456763.3 322965793.8 26627476.38 167997646.5 89710321.78 158513271.8 123311898.3 65333460.36 228466907.9 227914340.4 156065313 133604876.3 32881512.12 279486336.1 94997742.66 95258750.88 36623829.04 208171471.3 104746851.9 31336633.58 172487112.6 170378839.2 177450328.8 178078497.1 164982419.4 174625679.1
Proacaciberin 264458874.8 315275475.9 239405464.4 367995818.2 411331288.8 219918540.6 305152447.8 296077256.1 180148433.7 239398541.7 337306488.5 451578301.1 126822608.8 160581572.1 24358357.8 463318202.2 188873637 146201248.9 169212532.9 299987478.2 401658419.3 156188445.1 132005398.1 150489668.6 272285676.5 240313227.1 231001470.7 159291784.7 131789666.3 221441507 341999424 231906064.2 220173326 226651132.6 227517356.8 214682075.3 221397406.3 227180783.3
perphenazine decanoate 176311695.1 19069940.97 92924121.97 64016406.96 175515512.4 189638863.4 6987921.638 168547112.4 53282573.24 344929689.4 20894062.5 158092582.2 55123906.54 161607230.1 162626302.6 177868641.6 37972942.67 59238790.71 91842745.65 196321400.1 175093685.3 72757431.96 87847698.1 33376832.76 161307550.6 88675843.67 166136688.3 113631250.9 661333122.2 128007315.5 628302181.5 381762184.4 70428169.77 97173430.74 96988192.05 94251672.91 95390427.65 94689273.17
4-Pyridoxic acid 56824840.28 105765706 116640885.4 130948387.2 194163442.7 89011917.71 250623019.8 83700711.03 134455697.9 92695861.26 72527357.34 132730757.4 227979862.7 89333622.87 39052486.61 116777554.1 103296018.4 79193237.15 158722453.1 101980441.6 70923095.57 149803898.2 106171763.8 57107616.41 23982384.48 139424439.5 52121210.12 94654045.95 52222637.64 145663605.6 62418649.51 493897584.3 91803213.7 90885440.27 93721646.2 89246869.35 95232554.54 88779570.3
5-Hydroxyindole-3-acetic acid 69673742.3 57739572.87 142602564 57984949.5 90031547.02 213327637.5 109866305.4 192596543 131490834.8 288006180.2 173721325.8 128338706.7 191521004.5 166996869.7 2593937537 112630992.3 181695569.3 91382803.7 114947858.2 164772641.8 126726393 124561824.7 224320557.6 87163912.48 177668341 70520808.84 107643470.8 101832613.5 214433552.1 69170077.7 197405482 541002669 101252539 100384230.3 102915121.3 101937015.5 102553205.2 98961108.39
2-Acetamido-2-ethylbutanamide 126296019.6 110342511.5 469275564.7 81107666.54 138151042.9 150125443 113046174.9 165723066 110849205.9 93661187.46 177128371.5 90473008.35 159733465.3 107947812.2 10977830.9 194449946.6 156158617.1 140639153.5 232573822 42093151.86 102450005.5 99700246.1 72626850.34 61265081.18 151871373.2 114190901.6 78172629.39 51134793.71 22113339.4 52901750.03 413388607.7 40664265.76 144057744.5 143221606.5 146501471.8 142350160.3 143568876.1 143410356.3
8-(Methylsulfinyl)octyl isothiocyanate 125278938.7 229858929.1 151412427.3 185672387.3 157093420 165955297 271460209.5 199008458.9 241049611.7 75953657.22 223804585.3 116883139.6 214755613.9 139873404.1 37321716.57 175157108.5 17102363.59 101260502.5 148829152.4 181831232.8 189216915.8 101723614.3 159300593.9 157153245.4 135178803.5 101742383.7 151203861.1 134799896 39676920.28 98071593.17 83779061.75 80283228.16 139501255.5 138012950.9 139348907.9 137238901.4 136853362.3 140561660.2
Valclavam 197868110 214765113.7 12650628.1 182182507.6 119894979.9 115743528.3 125488576.6 111850883.1 214749789.6 140585890.2 111265563.3 134060438.2 107526009 78977265.08 141640415.1 104980711 228926290 126655726.4 176399207.9 142004837.3 135616815.2 169839510 210608907.1 152862185.4 180338983.1 96630233.91 166560931 235519996.3 96069472.49 150345325.1 157722209.1 130943458.4 152323012.4 147695778.4 153583811.7 146963218.2 151220791.9 151090463.2
5-Allyl-3-methoxy-1,2-benzenediol 372382379.9 114595011.8 193745938.3 150396052.5 114480188.3 258141356.1 273837628.1 55217958.85 168830360.6 158387142 60993789.61 109878466 153151483.7 65935356.45 58266064.04 264636643.1 20500425.04 56331028.34 62487867.37 180648081.9 64999619.69 975762743.6 41660877.97 180504410.1 50276956.36 140745953.3 74824322.48 101586697.5 133362530.2 201015660.1 36036094.03 282408015.1 77269754.86 76394735.27 78686574.87 78707980.24 77322704.82 78355314.76
4-Methyl-5-thiazoleethanol 101263743.1 39618024.43 178018038.1 70737548.28 248599884.3 187306865.1 195334921 122205822 183449789.8 138050972.8 57261113.54 164997467.4 138966219.6 204904577.3 9206154.772 86026024.07 13684113.3 198393101.6 67858650.67 152079965.9 109128244.6 32651584.38 11701812.62 5443614.478 12002685.61 70508038.97 9763118.328 13212037.5 35858086.89 19026534.97 141780050.9 46535225.62 106982171.1 102588778.7 104314791.7 107476449.8 106061350.3 106936506.9
5-methylthioribose 396999315.8 226353438.4 247819151.5 317641826.4 316783404 314171477.3 176452719.5 218064851.1 252168849 233392409.9 406582954 236093451.3 201493584.8 368977419 396669223.9 359222403.4 149843271.9 145059752.4 141558820.8 392089712.7 323023983.2 331381531.9 167673794.7 250522731 303592991.5 258329167.3 211107472.8 198577781.4 767132085 201568753.5 301398019.6 1015977292 180032640.6 175305139 184966559.9 191181819.5 174877078.1 171450411.3
S-Adenosylhomocysteine 83068254.5 78046111.88 1573359.14 97053088.16 104933978.9 113436834.8 89321802.32 57312338.68 64029187.14 147003341.3 91527325.79 129211184.3 123266751.5 237341924.7 323571558.3 97480607.62 111867391.2 149667423.2 148115351.3 137208096 93609268.53 201547682.4 108092336.4 120976934.2 164134775.4 121233309.7 171631848.4 103948701.2 121650408.2 116581029.6 136031456.9 69030253.05 102137456.5 102083594.5 102960321.5 97797075.3 104727682.6 102374879.3
N-[(2S,3R)-1,3-Dihydroxy-2-octadecanyl]tridecanamide 5582450.743 28524607.07 47163035.88 42182705.19 57063256.69 16411880.85 61180711.59 41204747.64 21486264.57 51669140.74 44207487.59 19973073.44 254069169.8 25141116.43 856989128.3 23866544.85 40462192.44 95263074.53 76005125.49 17420918.75 42576052.66 82039732.53 56980462.35 167413378.5 78031674.09 73701669.58 252758214.4 153061358.2 138658021.4 87903241.78 37386309.78 134649605.2 38535264.81 37324497.91 35816333.89 32096663.05 34891107.92 35801320.86
1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline 33749698.2 32392676.64 7365011.439 31954895.57 20069033.04 29113829.84 16382946.66 47356259.07 15166656.23 164148204.9 32647061.56 41386647.57 28366571.68 40641747.01 10241372.75 10204860.02 219408040.5 117883265.6 119740983.5 65532518.26 144726359.3 35740799.39 101599961.6 41860572.07 238168093.8 66467596.64 72969667.57 85577161.16 63060974.66 61859015.67 139594821.8 59838692.66 111445884.3 112276393.5 114216274.4 110249215.7 112070809.4 109230567.1
NPYR 549273074.3 290973691 320154875.9 297377100.6 508658776.2 348836516.5 218674464.4 237800224.9 238399990.7 307575588.6 340936026.1 397413628.8 181653835.1 540148932.6 5014210735 337385481.5 165897966.1 158914028.6 170934103.5 1118557701 512293346.4 956205898 221179479.5 1013940628 429854298.5 245889495.7 423433772.1 389025350.8 7555841072 465909069.5 716901401.4 60645251786 200237353.2 210484340.6 202072657.4 194819183.7 201451938 204252704.8
N-{1-[(2-Hydroxyethyl)amino]-1-oxo-2-propanyl}tetradecanamide 12639483.58 363403427.5 8214790.153 6483081.917 412987430.2 16362438.48 54355155.82 15750581.69 18040836.52 35004914.7 37574918.53 38160296.98 13212737.61 15285555.65 116075281.4 10008613.74 17455086.83 23193759.33 46028671.7 25679854.07 80893811.89 24507334.89 23904584.57 133160236.4 47646815.85 24662393.5 32140296.66 39455357.02 139209421.1 69538752.76 21780946.78 757052331.9 48674933.68 47941144.98 47519784.1 46614879.43 49198987.08 48897968.52
TRILAURYLAMINE 120765439.5 86677695.4 84275549.75 39151681.28 142635936.4 88260210.48 31468878.38 35517252.08 39188290.48 48813023.97 51786855.96 101321748.3 227846195.7 137090626.4 1102501286 80603651.79 36169518.01 33205531.65 35499918.24 224950421.1 72007519.12 218864202.7 189886913.2 119249148.6 57468224.22 34869238.53 352735612.1 232953936.4 1262614637 145702971.2 174254155 9457038837 25204691.51 24913178.03 26321611.26 26964113 23981428.48 25128428.6
ixoroside 87965054.67 153135611.6 102233656.9 162248737.1 72936127.24 48280831 50530594.29 106230817.7 55825601.44 48522480.45 225591362.5 72107153.01 73299001.31 39972827.97 6821145.146 79258532 59704534.7 97245664.38 221900595.3 85124615.75 73104968.4 235797202.9 154195834.8 45229303.9 79035281.82 183404385.2 131262343.5 108439367.2 49583470.17 142503301.8 84816008.2 16146654.83 99862596.34 98115366.14 99743137.68 101158669.4 98222956.06 98403357.02
milenperone 67941384.67 49965602.31 43798050.23 20007023.33 75838269.27 81209825.75 212727554.7 63267266.86 29493754.36 24498828.09 21159300.92 382377971.8 207235871.5 82290417.01 6791764.685 19324539.75 59661292.35 11784093.04 179811991.1 69377641.25 76575999.1 314726199.2 98571868.69 360445019.8 61979842.45 161110822.5 191810555.7 296250763 148182653.2 91967507.14 52906884.29 37123790.35 55886996.19 57389643.92 58486163 53327014.48 55874191.71 57909081.97
PYRIDOXAMINE 162551537.9 286756739.6 257837936.6 148048789.1 199950244.1 130897556.9 281662812.7 127946132.3 219552614.3 144820142.5 227859026.6 235529769.4 225027702.4 202985006.3 403164188.8 169566118 205311717.3 107321031.9 179972922.1 137285397.8 213217620.9 128676406.6 179941221.2 176546380.3 147607635 175322807.1 119681895.1 146756529.3 800923457.6 169412913.4 195956701.2 1852663573 145348674.5 144660587.4 135821826.1 142719402.1 141041608.3 143941250.2
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide 143598233.3 151533002.2 178448805.3 11471479.62 182793053.8 141044432.1 188696254.4 116099558.1 209191177.4 57852811.7 107213132.4 152482510.4 183720646.7 157830032.8 9856921.032 137778397.4 106651791.2 114376092 147233729.9 61793309.54 56978627.35 117101124.7 163937475.7 48324627.47 33997652.2 95719229.06 97153315.58 89851733.17 52174330.5 112867975.6 45916652.36 92960039.93 129950904.1 130920729.1 130672737.3 132340584.3 129137617.7 129093282.7
2-Amino-4-(1H-imidazol-4-yl)-6-methyl-5,6,7,8-tetrahydro-3-quinolinecarbonitrile 63429425.02 126668810.9 112082118.6 87180205.05 69742282.24 77951366.58 111892245 83087771.77 136475176.1 67832346.85 82579642.87 88852522.07 176306900.4 64931049.81 39208964.22 55538626.95 48502744.82 57184867.64 101441289.4 63238405.65 68320566 67967887.57 73467754.21 46039452.57 59322025.83 164727406.8 49630270.37 48846119.73 25441598.92 102383106 62989798.42 39696398.2 84297628.9 83549428.12 82003165.56 81477887.72 85821287.01 85508601.72
N6,N6,N6-Trimethyl-L-lysine 342062020.5 133835204.5 237913139.5 334467858.5 246397020.2 285805836.9 134943787.8 162950956.9 154462233.8 113490147.4 321582893.9 290374553.9 97071185.12 276632487.9 228780221.8 277363543.6 209681311.8 106389160.9 102031415.7 1185286492 397049423.9 773883589.8 129684618.1 286930940.9 373778695.3 240338431.2 453477487 229086968 4230722957 143465988 451428411.1 3908099368 153943404.7 164317051.4 155402673.6 150997816 163784892 158224413.1
N-3-oxo-pentanoyl-L-Homoserine lactone 176526366.6 248328439 252148566.4 290758767.1 224155501.8 190025499.9 189630531.3 192570002.1 193569200.6 178537138 233071674.2 214631751 56113768.74 208297832.3 73295296.45 292309182.4 170886213 61166479.48 131368487.9 280568476.4 202440175.2 141592734.3 159484036.5 198605216.3 218993296.2 166516529.4 187786724.4 157955750.7 156198295.5 171710136.6 171243621.1 1286618960 182271589.5 182753501.1 175518266.6 189577844 188490409.8 173245393.6
.alpha.-Chlorohydrin 527575852.8 248005982.5 283214071 278211458.1 396037134.1 361635791.4 205297105.3 252695992.5 197725981.5 267067316.8 309872682.8 346001396.5 160945748.1 420219154 7473389606 417910008.7 221230092.7 186769398.7 196494319.5 1166375418 540862584.6 858560043.7 225225376.9 975192934.9 398867528.7 236441411.8 407248431.6 330296455.9 6462986928 384864641 593412140.5 52968965280 170494233.1 167875809.6 167169148.8 173140744.9 161809158.8 171451630.7
Decanoylcarnitine 121949928.5 213354315.4 104245620.7 122373873 48833532.84 187613461 168716137.7 242056965.4 149554301.6 173872318.3 199016540.2 62608378.81 146756508 67837102.53 7068783631 72982633.56 190978331.5 81083189.74 89903339.57 89042896.77 122562143.1 31003849.49 105007183.4 41922036.51 363433169.7 70389339.31 53724497.04 63856413.95 85302130.7 32227666.96 318685282.7 144231743.2 120435290.3 116488018.8 122209463.3 116337979.8 117150461.8 117292533.8
Indole 77071191.78 99339702.34 186635208.8 143807377.2 62539620.91 168714507.7 246004351.8 75609662.75 165653243.5 121634987.3 104143571.9 165752322.4 180062712.5 163572965.3 251915388.6 131912042.2 237535264.6 20819957.94 144399342.1 168452953.8 63024446.16 140011590.7 115593840.3 79852158.79 34303242.81 180539477.8 62907837.97 141741894.9 162410947.4 127022796.6 41031299.29 598309121.2 122675972.5 121101561.4 122058870.4 115220118.3 109065194 119734157
Ricinine 112039061.3 117481958 135812514.3 151345448.9 142892234.7 55053011.93 129432338.5 138783872.3 132461200.7 84735170.68 218026195 183190214.3 106412162.4 70046695.36 136994518.1 166394777.3 157260609.8 80890510.4 76509297.35 23593269.29 123003537.5 118626245.8 169259107.4 171954654.4 108662954.3 101893652.3 119328484.5 204028128.3 309446425.8 99979366.12 116375742.1 823806955.7 96514394.43 98693416.88 90496841.95 91618901.8 101794952.8 101441826.4
3-[(3-Hydroxynonanoyl)oxy]-4-(trimethylammonio)butanoate 38727803.28 203378666.9 32280247.63 84494593.01 95520322.86 244832897.1 59770265.22 123385309.2 38207413.59 224606238.2 23091650.34 90969338.47 52004753.59 42058965.58 7429920.732 73120971.18 185899377.7 127309666.3 54573296.6 41330234.89 59217001.9 68027012.37 189721609.1 191362201 28897660.07 69354308.69 66949276.12 92415704.07 34078193.25 52682328.36 17125943.85 31888679.53 106661485.8 108812557.8 108573754 107657330.9 105543532.8 106734937.4
N-Stearoyl-L-valine 368524153.2 195438524.6 283309661.2 224363795.8 395095645.1 248292223.6 221684212.9 210182293.1 204227291.3 257606519.8 269978283.6 337734286.7 149910250.5 411760370.5 2097502480 260527035.7 117356359.4 102472894.8 118339479.8 513317069.8 269894775.2 490862408.1 128000422.2 475232297.1 262717214 166502392.5 259391901 207287519.3 3327374937 274906261.5 424353880.2 26112842257 103401176.7 124678772.2 124632183.3 127433492.5 106624120.6 120047255.2
DE1625000 142573086.4 111350488.9 131102156.4 117813915.7 142953330.8 174957902.8 87082785.3 126836192 130628909.1 175358314.4 129309774.3 113591593.4 112674946.9 116556477.4 43406095.53 102029618.7 96881283.7 141343446.7 86688564.28 98447362.45 144678054 182427504.7 121090213.3 141729611.2 74106044.69 94420238.41 108119232.3 121391860.3 53706150.23 117740882.2 139535218 380629604.5 112631787.7 109158586.8 107798631.5 111501599.1 107795059 109815011.8
Biopterin 1878549.555 47269725.46 64866771.55 131061586.4 71508157.39 83663969.41 100048173.5 84071628.17 112903947 81919600.61 86190836.65 101510269.7 131232503.4 58788729.85 26111217.28 136941559.3 95378110.32 136468456.3 133297706.1 59755816.15 113943396.7 111622182.4 153368609.1 122003174.6 88799941.6 95719424.72 262357069.8 99660579.47 99321888.3 91589730.04 100162194.2 78089896.85 126873508.6 133477212.3 126163586.4 130956493.3 130852813.8 128560957.5
6-Methoxy-1H-indol-5-yl β-D-glucopyranosiduronic acid 38250753.3 151531619.3 174810673.2 98214645.46 204573542.2 193295708.7 162248918.6 139362786.1 186299808.4 118146844 164746353.7 134226591.6 196271243 126503690.9 27256738.38 137377562.4 145289976.7 39398722.11 61394298.05 88691529.59 32686848.33 88395618.87 59964479.42 58835859.91 177160107.5 125712401.1 86744590.78 157191203.4 70018643.29 40730435.62 97762651.05 71356397.67 88485933.01 86711892.92 88013953.45 88472735.6 88110694.15 85651762.99
2,3,4,9-Tetrahydro-1H-β-carboline-3-carboxylic acid 112885015 279835099.2 109285858.8 127312512.2 121869123 107089224.2 201863989 77163855.37 108167707.7 62742949.42 61850098.99 34146123.98 103274893.2 133793806.5 33004713.65 63211619.94 23634315.67 21251803.97 227037383.9 60633118.9 53573140.82 134278176.1 284988952.3 51849351.53 36537047.35 86565607.79 89088785.09 123927163.3 64452273.52 120685905.1 67470592.91 30237180.25 92401402.59 93976172.03 88848723.33 80708942.89 88392080.91 90413195.97
N-[(Benzyloxy)carbonyl]-D-phenylalanyl-N~6~-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-lysine 191654481.6 190093062.2 192259348 143271930 167359176.6 257457226.3 273964215.3 215403087.2 185772411 199667988 204414341.4 337358768.6 194795227.3 358350190.1 2841249387 228151232.3 102828832.5 120694428.7 167481976 192398609.7 292446034.1 270064448.7 137060296 466988558.9 276085104.8 196767341.2 278786189 156006492.2 375114760.6 223652657 145922650.1 903546443.3 135797970.1 134795191.8 139428515.1 128819932 136688574.4 135773305.2
Proglumide 173874903 26025932.7 71161769.36 72365498.86 80229030.72 201832454.2 67995101.33 66465239.42 60725242.52 13440981.71 100567758.1 30715018.5 56844165.84 28397709.99 5371103.434 79309798.36 165896461.6 30011744.81 27111170.56 19682708.61 68141519.03 56039227.42 84671795.83 551519691.1 58369753.32 13475647.96 141280173.6 46911662.94 16801982.06 69529116.76 18152871.85 14971043.16 68981974.53 68104574.21 66284077.93 68781561.4 68602013.43 69651285.43
7,8-Dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene 125033722.8 115795365 175622311.8 126327546.4 129447934.5 141147878.7 126382550.8 103613323.6 211427829.3 141539585.4 170660587.2 134979332.8 197537133.3 231502991.3 5222176.545 125628308.2 175170521.1 134198096.6 112897141.7 119674600.7 109387390.2 125923560.2 168439531.9 252530462.5 165960874.7 154663216.1 102233098.3 147048260.3 121422607.8 133073679.6 121536182 88440016.75 134591224.3 137228352.6 135418595.1 134470541.6 133036990.6 134928639.1
4-Fluoro-N-(4-fluorobenzoyl)-N-{2-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]ethyl}benzamide 44509076.59 65821674.44 47471184.17 58261843.93 46138763.74 43463251.45 55683996.51 97858800.61 93470061.22 82686499.37 51824696.33 34598648.94 75104327.1 33899958.86 284259960.5 26263171.28 106296856.3 152002958.7 154277653 47593332.91 60783840.72 65727013.72 110237568.8 84862522.2 68707338.57 67309148.41 62940123.46 129376921.4 35482370.65 64484396.4 70283392.94 54498100.29 101205738.4 99188403.45 102705189.3 109803408.5 98751211.62 94908598.4
(6S,7S,9Z)-17-Carboxy-6-hydroxy-9-heptadecen-7-yl alpha-D-talopyranosiduronic acid 38457901.47 55192462.85 40475879.08 45018842.42 25970765.21 22355930.69 51272998.95 52977798.79 57860959.38 40860184.82 13748396.51 34311034.59 29006015.28 47670787.88 140715108.1 34986521.92 28662088.19 91299718.07 161015722.2 14861091.25 11961662.23 97609345.45 81892653 2059862.919 13715873.26 92482373.58 69857028.35 61032138.38 10759411.46 34770579.34 29901840.94 43968124.5 60874359.53 61025074 61357774.97 61615524.9 60276709.81 60369609.37
beta-Syringin 123372949 150722623.9 178314076.2 151183947.5 170969337.2 153986063.7 209164495.5 160764026 164633219.7 273639901.3 197488987.7 190141453.2 159101231.8 188894309.1 22572818.24 200406432.1 110325239.4 159385722.9 161879480.8 149123268.9 119098413.5 193655463.6 152226990.5 152488423.5 99994663.71 160981554.5 118199816.6 143863139.3 70784809.37 177670638.5 127283720.6 32721658.64 143948194.6 146280898.6 145631917.7 146574817.4 145079972.7 141016128.4
4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione 50924655.33 131067025.2 39946576.18 128170030 56041473.43 159075189.6 89572559.14 70820157.39 48692434.02 32551426.67 58289222.98 58795952.97 58442963.7 18202283.05 39088135.27 56581637.69 152537939.3 60258528.07 69448253.67 78123268.45 105717538 104405856.3 175871194.4 139153207.6 179918600.9 47578404.67 64920454.96 128007952.8 62126901.71 86503386.4 43324307.55 13087674.45 71342180.44 70957925.47 72412119.89 70232209.22 72738839.43 72514668.17
PENICILLIC ACID 93051969.38 98601500.97 132510164 100718726.6 107129488.3 106754426.9 75110274.77 148265182.9 101021274 186311177.7 122874609.7 118821755.8 144052014.5 99720445.83 60462180.98 334542548.2 85354646.63 117344439.7 146094657.2 114098466.3 218149004.9 158860908.7 93459884.03 136600218.5 131216758.2 90551469.65 140891871.9 89991855.59 187056929.6 153360508.3 108522325.9 422635509.7 93919439.91 93456987.54 96878697.89 94703847.91 93489250.42 95735147.05
Xanthosine 83339646.52 112649352.3 129025013.9 71050250.97 49863941.19 101559340 164267494.9 94113336.98 121431688.7 272007458.9 116672597.1 92466491.57 126090105.7 137552520.8 41632442.73 114511529.7 109464246.3 104084014.4 110949506.5 53613204.29 89929044.19 62769061.98 94718675.36 104580659.6 142413588.5 138738053.8 120686112.5 84912606.23 4198059.483 94266970.89 109533530.3 25147226.95 86216094.01 84788013.69 86967821.39 83935929.43 86481068.88 85980381.36
5-Methyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide 46048032.25 26558615.21 27438747.43 36182694.38 32956014.94 5814465.594 25570493.36 44946934.03 25578890.24 20700692.55 21101460.28 24136669.91 26020216 13552089.54 33745407.9 38619420.92 93284148.51 89690639.45 37269622.06 96855944.59 76806914.65 57244143.79 44881878.99 65507845.01 53515533.91 63450686.81 56142010.41 72613219.81 45564214.88 45884940 45044954.43 60650028.78 60351807.17 62413181.42 66119442.49 61929380.63 62667686.25 61634253.67
2-Amino-5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 76558837.36 123325608.6 131562858.1 160793569.9 98714990.04 77751699.57 72015055.51 125224036.4 99340929.53 104216806.8 123272641.1 87446224.45 83296240.91 45195862.12 367003695.5 138869728.8 142316520.5 137008392.9 85853553.15 63677848.78 98960634.57 59625731.48 68351390.76 54215983.31 123089275.7 88120895.53 73092880.75 50011649.91 24115497.86 85232651.63 103435188.8 29785017.68 117694044 115366657.1 114079717 113834785.6 118379874.3 116580446.7
Formylkynurenine 91441221.8 87563094.49 132464347.1 88411319.48 106268528.5 80693495.58 104956348.8 88213174.17 93401978.11 120630839.3 110283718.4 110821772.2 104530278.7 98088033.95 22314286.05 122933758.6 71294202.07 98903635.76 121381068.2 93150517.8 67273401.97 122780092.7 138778916.9 72932701.26 82571087.54 92996502.56 76384317.24 92076530.14 94670612.31 115433603.5 76268871.54 54934257.19 100404153.8 101777678.9 101228764.2 101993715.2 103151274.4 99876864.49
Proline 156856505.5 86334451.6 139316378.2 160185950.2 219401793.1 133398158.8 126725250.9 148170200.3 128516431.5 124667021.7 137772166.1 117923479 139976046.8 165441018.7 1655830101 158471374.9 100314558.3 117639895.1 113752262.7 196210099.9 145114814.5 138314047.8 101974236 143695739.1 121593090.1 104360532.3 94712471.15 86908423.33 667093620.8 102470630.6 159323287 5998053000 134111364.3 138736386.4 138601539.5 132578571.8 126227089.6 145275181.4
3-[(3-Hydroxyundecanoyl)oxy]-4-(trimethylammonio)butanoate 97313043.46 104105693.3 64790780.27 87361551.43 45332956.57 103562748.4 63371094.84 134349071.5 64675482.65 87870468.34 73932035.2 68396397.26 37092596.04 48263228.09 691778534 70224483.17 165873408.5 126045398 111975400.5 91822957.32 125957391.5 20361215.23 65767370.26 64840229.16 104448820.9 48312401.28 43399049.02 40627245.05 140157602.1 35350746.53 86976534.81 71455654.39 93505176.95 93491774.11 94238955.19 89676465.51 92278913.88 95191438.04
S-inosyl-L-homocysteine 80979620.96 39563132.68 48135643 160970396.7 34978256.39 118725546.3 116985860.4 41669681.66 33933219.28 35697750.48 138283551.9 82232266.54 19073748.14 119862409.5 25084611.93 86121552.08 46918564.39 66182120.27 24856086.92 232180328.4 116401378.5 97937481.27 103837424.2 33434288.87 225021263.4 113378966.9 101570674.6 100084167.5 4318180.393 163611307.2 100356100.6 24468075.26 81597101.17 80831826.98 80464074.24 76934865.29 82438618.95 83349285.51
Bamifylline 34405309.67 70438307.17 48413356.81 95564369.25 16309105.4 30686051.78 29640254.32 40896969.66 19607292.57 34206023.73 31870335.02 42124740.82 17917798.31 92094697.54 28729157.8 120868709.4 103733878.1 128735681.7 47048665.09 75807822.48 29468173.57 21035136.17 59482250.47 75098474.01 56856603.81 37517241.03 261849889.8 67412279.37 14033264.3 40805401.85 120318276.1 12098180.69 73776075.71 72243814.92 74812416.61 72279060.36 72334102.49 77612284.9
20-hydroxy-leukotriene E4 35370473.38 108567327.2 77782903.47 126925985 53063928.22 53826841.17 39895758.79 212079354.7 39674342.65 6500561.586 230607191.7 72359227.14 22232525.13 92830451.32 12381972.07 58917134.95 123358813.4 43603811.25 88890002.93 50592824.3 48043933.8 45182622.73 58426139.43 34190910.13 82600109.41 44798462.39 56758289.16 57495764.55 24978369.75 64254740.36 35036967.65 13892223.17 79289600.96 78644551.57 79734184.58 79860670.2 81845103.65 72222816.69
3, 5-Tetradecadiencarnitine 60897874.54 71695567.64 44522044.94 72947409.08 50668176.22 106560058.5 73447433.9 71708655.18 78999357.77 181807723.6 84706586.52 79584657.79 46905891.38 17799895.41 4987419429 137016040.4 136011065.4 92418606.19 89251784.86 88749779.02 145074294.1 26326843.14 65324717.23 54561024.6 211128459.5 78411409.55 69082021.8 56323187.71 30756786.45 36110847.95 209002636.1 93728159.16 75416072.62 78041729.2 76252990.14 72755149.81 80293381.93 77568929.13
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one 116715903.1 170150405.4 55247762.01 111566670 114467172.2 86340112.49 76643717.09 71900029.83 92917524.08 164822748.4 46011903.64 48159594.18 69565123.53 70217824.44 10182860.95 46802367.61 101147340.2 124086368.7 103693277 146284897.4 188288220.1 104592756.7 89699976.48 102302052.4 118293764.3 152562851.9 127102778.2 64773341.38 63121458.28 83706257.74 104190704 94801539.22 136073973.4 137059208.2 134758616.9 135609871.5 145610090.7 129194909.2
(2R,3S)-3-(4,7-Nonadienoyl)-2-oxiranecarboxamide 91789606.43 121193495 80633475.87 119996958.7 111824424.9 16669044.77 54348191.12 61705051.01 101067157.1 28747625.96 36062121.54 30990103.14 54612808.44 13821295.56 225978783.2 116627297.6 199305400.3 134270205 106975903.2 111147302.9 118158751.4 115407396.2 76322403.85 89072513.82 118356486.2 168876074.9 151426210.2 48706030.88 52074801.22 120472410 251257314.6 92269469.72 127826405.2 131425522.6 128218343.7 108963740.8 122180820.3 129203808.7
isodesmosine 32396392.06 28167553.21 85829355.62 88854472.39 64296089.07 73358078.99 82160195.77 73439400.13 95679885.13 42000243.31 54990524.64 59912840.04 133582663.3 30196668.72 257634731 44246511.38 68992543.42 42073562.7 46963394.56 21540147.35 49200533.45 14893078.74 37749448.57 25263345.17 53691961.65 76024768.68 13251450.46 30414216.3 7121167.726 27134993.37 27908694.43 54728132.71 60870861.76 61427597.86 61287313.43 65570360.95 58095229.79 58230735.38
Militarinone A 180766808.5 177760856.5 160333004.4 106209310.5 171313282.7 225913090.3 212918801.5 174139659.8 158535918.4 143372224.4 147174033.7 274304099 169580521 244401210.5 1556238957 162004763.3 133638462.1 137823944 175380188.5 129373210.5 259418983.8 224330539.5 165033226.4 299372420.1 216653180 165896054.5 193999381.9 161143712.2 258828245.7 214480924.4 140670942.1 798489368 125183883.1 120613556.2 122070283.6 126213037.1 133205157.3 123945887.1
2-p-terphenylboronic acid 88696208.88 115906508.8 115872139.3 77199631.89 91372627.47 138620352.2 72034008.26 80291988.54 120606751.8 233216990.4 115716621.5 85252239.88 87135034.72 248817508.3 60306347.39 86673709.55 95187657.07 104948829.8 106502760.1 116737462.8 138883517.9 113276028 94327120.62 160784580.7 146389376.8 133995454.3 70736671.25 85381104.64 301046363.9 113765277.2 238575728 54800726.71 104534044.3 99496661.48 106867507.5 104202760.2 101477636.5 99993798.49
metioprim 195965440.2 114102644.2 150225076.6 126410365 114118834.7 99352140.74 91669022.8 105032361.8 66585340.92 101510633.4 139602556.9 160541198 75082319.67 185668553.9 9508752.704 145667329.8 106432450.7 1794747.022 85717095.29 1639974.521 125518727.3 94865493.58 106238112.6 69587082.28 108875432.9 75419193.78 149316360 112810535.6 4446333.903 88596500.99 191147552.7 28257528.8 92876665.5 94825921.89 86200286.27 96158946.81 96180875.27 93251612.78
FMNH2 77374456.63 99687382.18 83782598.99 89768763.9 63699510.03 87668152.47 81514120.84 81385100.45 94772391.18 93932024.1 106116830.5 69304731.81 86524083.02 87070391.56 16244427.43 78834725.28 81049159.08 90772713.6 85980980.57 58213001.21 72736822 56417538.71 69425515 59825125.77 84239741.04 73894831.62 69234014.16 65349659.78 52371689.06 60840547.77 79122698.67 23113897.55 81652630.28 80733442.45 79243643.86 81918678.17 82063770.3 81910786.37
2,6-Diisopropyl-4-(4',4',4'-trifluoro-3'-oxo-butyl)anisole oxime 75994162.12 68733352.97 92693522.7 54563707.32 74787913.44 48702915.53 132289540 56223361.52 75318448.22 35320460.71 66449557.81 58314628.19 127378562.9 81442117.22 3593301.364 69514146.59 33626019.6 37867561.67 62519493.58 21284631.4 37485989.41 39630772.58 40160011.4 9841605.354 15778002 32578922.94 32860950.19 19398894.13 14308243.56 40378530.64 18434203.84 15656610.39 47773344.37 47198921.99 48753538.59 45366784.02 46872867.07 47510973.66
Pancratistatin 36985134.17 22976749.76 34898039.86 159945622.1 154137591.1 131270341 117615286.2 164686322.1 78709558.95 55109121.24 90478826.54 158915671.3 107509478.3 60390219.26 39502952.64 141469684.6 128228851.3 5754312.412 70168202.64 82749281.58 30125885.14 100484891 20908505.55 38022599.33 57034846.38 79415799.31 47598868.56 72702553.01 62256247.84 42270530.59 140676213.2 30097068.49 70733206.38 70449453.74 74918729.59 62929793.05 70798354.81 70297839.77
H-DL-MET-DL-MET-OH 102695117.7 143301327.3 130944458.9 121801544.5 106645606.9 125780875.7 130634555.7 128873134.3 147658710.2 139695309.6 137616783 106951149.3 125465101.9 119284114.1 43973380.13 109553732.5 123817072.3 80719175.7 127351521.2 81946705.88 103942054.9 75827816.49 101793906.8 92052871.36 147617099 117980339.5 92556635.65 82290726.23 78580015.2 80574188.6 143593610.4 29843835.5 118237558.3 118468579 114591629.3 120323296.7 117507813.4 116516768.5
1-(3-Aminopropyl)-2-pyrrolidone 67036464.69 61928178.74 77586115.4 67425857.81 57548253.06 53105291.17 61881899.15 47429163.27 59745222.15 38797008.06 74422880.93 55881519.37 54986021.09 70193678.82 153213247.3 60490377.08 123132593.3 46290868.39 81906251.85 70747877.04 69955699.29 72285373.12 56725880.65 108920704.3 83186272.56 54154792.22 97893294.04 46334726.1 177287132.8 61588709.97 105594827.9 479099611.3 63124887.12 61730644.43 64243849.23 62110049.97 60580030.14 62814747.15
1-Cyclopentyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 98360564.84 100843724.3 35370840.34 52120844.58 234281687.9 270654883.6 93564413.57 120204468 72306042.1 45769979.7 103151805.1 26524706.35 65352141.13 178493904 35311552.51 136535314.1 71197402.42 18552154.64 106908600.6 13675114.49 43434668.69 38908903.42 108876453 121925983 104378651.9 25316637.62 40444181.3 40652844.31 21245055.36 31935780.24 7247031.354 20271612.01 64387261.71 63707025.2 65418387.94 61591873.81 62204312.39 63681106.44
N-[(2S,3S,4R)-1,3,4-Trihydroxy-2-octadecanyl]nonadecanamide 5390103.732 15028568.1 46230973.16 23156539.34 39846103.54 19447204.44 47630356.14 48308817.8 20587724.69 49761123.14 39623303.84 16378972.45 128339491.5 28367954.13 551607525.4 21587066.5 35497215.5 63289221.6 57582416.67 17672101.16 32441015.65 51995223.95 38000051.94 58071949.62 63986397.64 36156516.93 154269177.6 93751380.89 79083500.69 31547950.89 28152959.48 72293287.47 26245657.46 25082242.6 25683793.93 24944180.2 24998751.01 26226034.11
batelapine 22351560.69 25095295.94 29009355.71 40306319.57 19650949.08 15791501.27 33647137.93 30643577.86 25369264.83 11582916.61 26530408.23 21554150.79 35130471.77 13499756.18 4479738.184 19162615.48 94522133 22979930.23 31319194.52 31660949.54 34217905.96 12859413.59 26232246.54 48620022.54 32483617.91 30420546.47 67849859.35 37223063.28 19934047.52 27296692.57 15244083.75 19314419.56 42193400.47 42158607.44 43711305.48 40561006.79 42660880.5 42895046.02
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-{3-[2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)ethyl]-3H-diaziren-3-yl}alanine 72911733.71 51658271.63 112993537.2 51052340.64 27108814 117955778.3 70911144.63 69380229.13 85246984.29 89675437.05 64636580.5 64713261.48 47133952.68 175005057.7 324097579.5 160245081.8 88263887.35 121142556 84690600.85 59870659.78 62785991.87 123038390.9 117272863.1 131094031 89641942.31 95496440.5 152976128.8 144026609.2 60666793.54 70610072.52 57715737.55 36678126.03 73772949.31 69293187.55 73355544.3 69265694.15 71244940.48 71652288.77
3,6-Dioxodecanoic acid 68115336.3 71386060.61 77886125.2 116176368.7 71084942.85 81705778.98 77554094.65 52311756.81 69778563.93 71167328.26 57520748.88 72776709.65 45476208.71 45164129.6 31793945.59 67143467.21 101737253.9 99378585.99 76604543.51 61908732.52 51654080.79 70059822.17 93894777.05 42877057.95 41707360.57 92300248.02 86600953.79 94739853.62 41620668.38 97856675.38 33374008.01 271053520.3 86797194.99 89417238.63 88698487.55 85706717.91 87147197.45 88644802.85
N-Acetylimidoquinone 35485771.05 21398508.69 31817802.58 146386538.2 131812185.2 124567870.9 105823077.9 139398123.8 68851796.62 51482721.28 82794411.76 135754081.5 80688924.95 52086663.93 35705314.2 129367940 113358928.6 8776431.46 60171409.11 71973205.31 29371291.14 82955032.98 18754363.28 35832527.01 47456675.54 63946513.89 41518966.91 62830597.06 77910292.48 35953823.85 121160668.6 325444400.1 66277861.13 65408320.89 69130528.88 59818167.73 64560241.7 66428938.68
Trabodenoson 38822847.95 44528348.88 46638104.78 57022060.88 47984845.28 40720044.57 56317957.52 62305869.98 48487314.82 61124521.01 39164892.81 29489844.46 39141720.12 67008626.62 7711793.323 41702542.5 28868424.27 58641117.08 71119899.55 57112804.81 50605397.05 59503972.22 48697850.59 34884085.32 44740393.18 58425765.05 43186907.34 25630917.39 58479142.29 37482457.75 76711366.06 17869076.43 47669612.57 46698994.84 50760373.04 46496963.09 48856008.01 50118117.53
(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 65176596.23 123445865.2 93582113.1 94398299.08 74909579.88 96579777.7 80029343.14 75287831.58 75096059.96 98130349.07 142793736.7 107481188.6 67277165.59 70898915.98 50121272.48 43633667.75 60201638.13 85633721.62 58598766 53211188.16 81908732.59 76455100.51 74150038.37 85112388.37 56179351.14 44356419.94 46787496.94 85135476.53 31542175.9 67428007.6 52009061.35 18149136.27 66259438.86 65495625.67 67838780.93 67562211.24 66834601.35 66024945.17
Urothion 227870384.6 46298572.38 152394026.9 70442293.69 36987993.71 43060217.48 31969008.51 72549986.81 75237927.11 42579619.47 71704098.55 124237029 41430096.85 98274792.37 49003685.73 157416986.5 29993103.06 68906142.65 42845728.01 84372342.57 87484585.99 60215781.06 25133233.16 127931582.4 113048687.5 64323295.44 123657554.3 33953384.65 34964708.66 61642844.21 41197059.88 16434571.88 54279646.31 54790944.1 56550614.1 53394048.58 54498794.57 55293791.34
1-(1-Ethyl-1H-pyrrol-2-yl)ethanone 53962435.2 40448903.69 120323991.9 63241271.53 7472631.671 79034772.16 43938298.99 72195527.48 61134951.76 41193691.64 43502476.05 32497963.32 53887200.65 101042329.3 57440695.76 49904730.59 37385576.62 60757226.85 63083426.32 6409725.788 58221947.82 61988512.72 44124591.4 86032287.51 1673155.869 57425733.3 49662258.46 44983086.74 70089641.8 43082373.79 1711706.455 86812372.84 54465899.4 52403238.73 52137619.79 51057700 53613752.85 53789052.96
2,6-Diisopropyl-4-(4',4',4'-trifluoro-3'-oxo-butyl)anisole 41111284.92 73947075.09 54961880.15 92850770.22 34758230.04 74051442.37 47896235.42 53512149.58 67897620.97 90184134.15 43507997.55 83323631.76 86422162.68 55375460.5 20660197.69 64201824.48 66717754.46 78430219.86 73668904.2 49623436.68 52036143.34 41375591.43 50786703.79 72132551.93 61285301.78 50907774.08 77045930.55 31163905.56 18752813.74 45559257.18 38174097.36 14046852.3 66260215.13 64792998.06 67853891.57 64576645.84 64763021.16 66719027.95
2-Acetamido-4-O-[2-(carboxyamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose 62329157.24 93194973.34 73953884.26 77610268.39 56174551.1 65902198.28 76717669.04 61196439.37 82158434.39 76913855 84540052.03 51569705.34 76746429.78 55724971.48 7910106.356 53484877.63 60207628.42 71806167.7 71156201.82 53496783.78 82604297.46 62642548.23 62498953.66 60055059.67 94555721.11 64907904.33 72796961.25 51920428.89 36842380.71 60126441.96 100333219 11111957.14 64049593.28 66763326.48 65516885.77 64626005.55 64735516.16 66603177.64
Folinic acid 38791604.67 82717794.26 38664278.62 60429626.75 41995116.6 50991308.91 45460545.58 25676139.05 39628553.93 24219226.28 90029796.94 65933642.57 18827650.45 67164033.81 11160814.42 70631057.29 43459247.52 61309435.4 53990921.9 52297138.46 54441932.71 68769188.79 82418291.6 43764724.16 88746005.6 65808662.61 56190396.84 35914882.58 42530370.92 52606475.82 26392021.47 15103009.1 54753580.35 54074160.52 52882790.08 55694173.42 54976086.54 53943627.62
Miotine 37288045.34 37874086.8 32276410.52 31350261.53 31746086.81 32706323.87 34108773.45 27388676.07 71343570.9 29066640.05 35436581.58 34979003.78 43106437.94 24171358.65 4968363.347 21848202.38 72421939.01 31551041.17 70475841.47 17638498.26 10658077.23 39465953.31 105565005.8 63472938.63 18303400.56 31589775.94 23531967.61 54077912.39 19152392.45 44566863.17 9321749.298 40629949.58 38535482.78 39838261.56 38604226.14 37796978.06 39221931.27 38830089.62
(2E)-9,10-Dihydroxy-2-decenoic acid 59492932.54 105978324.6 51914118.35 83910664.52 77855062.18 33320464.2 65144540.9 49878798.41 50969807.64 39175648.66 45418507.63 37848705.55 29828726.17 58029136.33 6041924.569 42547588.62 89933233.49 72698555.13 103331334.9 56545095.38 43187725.82 118246029.6 77178837.62 36927998.18 56287009.3 85189774.1 83212419.95 79001344.83 69836065.61 85453785.6 85118353.32 64839206.6 69233050.11 68456257.8 71649320.62 73274770.91 68886220.69 66545094.53
Ethamivan 41097761.88 76146169.91 57580310.56 57003735.61 62131067.02 54279401.85 108216788.7 54334866.39 72729313.5 48336508.96 57089079.65 46671641.29 88167405.85 48467421.5 32372140.23 47359513.75 40221612.46 77798637.14 88405902.47 35314963.4 60254468.58 73043392.46 74399491.59 41775903.35 49062057.52 71127437.29 43165861.42 51090964.06 32287436.12 72704773.63 56846703.95 132600032.9 51603684.47 52712940.05 51963025.27 52962255.51 51019337.59 52001357.38
(6R)-5-Acetamido-3,5-dideoxy-6-[(1R,2R)-1,2-dihydroxy-3-(lactoyloxy)propyl]-alpha-L-threo-hex-2-ulopyranosonic acid 25838819.78 21702711.12 15412395.72 16323094.09 27446141.65 20533224.65 7245414.511 36572466.94 23958582.84 22045290.36 6311985.822 28411638.49 18876252.36 16515346.7 15054096.13 15061698.17 91115345.14 27425058.93 32335581.45 24042333.85 32703037.47 38289592.29 39985615.81 66730093.72 15844070.57 12563208.35 52789927.35 44484452.23 20243856.51 24908548 90035250.62 13210220.6 27116358.64 26462188.24 27282349.21 26664525.07 26595525.13 26724258.53
5-(4-amino-1-cycloheptyl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluoro-phenol 114104623.4 99557854.73 117016233 68628956.18 53343312 163757045.6 68341398.2 92707829.68 97099260.7 105281625.7 55138487.97 86958206.45 105192198.7 57260649 287574840.1 94891485.03 87510519.45 71161888.89 74005050.58 60095988.75 52531535.28 55766706.87 58511473.37 89657889.43 76484764.01 41399755.93 37749132.52 60330719.07 29678801.33 50989439 64179828.89 37347671.95 77637202.64 76098464.32 78193198.5 75431350.02 76354571.48 76716513.43
Ethephon 230506018.6 136089573.4 104584345.1 132757981.5 226353271 170800626.7 107576317.3 143994318.7 111529584.7 137107976.5 154062234.8 153120800.2 94763674.14 200746242.8 3468731735 208914150.4 108685961.8 91980606.2 81391076.48 465279371.2 229453258 383431668.1 98760262.78 394269810.6 166613711.1 115668598.8 183421893.1 148479387.8 2849285998 191927903.9 248847961.9 22536775488 80933251.58 83823553.6 83146604.32 83047783.29 80919455.62 80161970.3
Vorapaxar 21428107.67 8046140.784 31176886.75 6992542.439 38042506.85 11139502.16 39499908.57 21883383.42 21927656.41 26592445.49 8553519.842 17211978.57 25927271.46 3867199.346 159050332 3685714.441 21799845.68 78016602.49 29182917.69 11632161.79 2307175.79 37130748.06 25654846.07 1392745.987 6709336.233 6763693.488 11981856.54 36366182.16 12029597.57 35192489.67 15016318.25 88931062.69 44139441.48 43082119.53 45689872.66 41180152.33 41633879.37 42726214.99
ser-phe 25601785.63 66445017.08 77599900.97 33118026.87 54581223.81 75932126.32 58023996.43 86600449.67 70989793.01 33814561.44 77300741.41 45364802.15 36592390.09 96050909.7 128151768 70179698.75 96009341.79 35265240.5 60446071.65 34801329.92 89665589.79 89494064.1 110914825.1 78434678.35 83293087.44 143555104.1 70220591.14 77521470.89 28577008.92 55300480.38 37474817.68 15997997.97 45649132.54 44511574.27 47819603.49 47843589.98 46127331.16 44845503.76
4-(1-Carboxyethyl)-3-hydroxy-2-(3-methyl-2-buten-1-yl)phenyl hexopyranosiduronic acid 89067502.76 107922494 159792593.4 71118193.79 72231717.82 30024420.47 84558783.03 87028429.98 131958528.9 60587595.54 71208338.73 50556787.67 56282641.75 19845694.93 225364774.2 158756903.2 80006430.87 69367782.71 68089777.42 50682520.65 46741496.06 59994717.26 42910617.07 47411408.77 97311038.32 42168327.82 90096953.6 45376103.9 22154034.15 38366133.02 71776301.56 105920500 79967821.39 78581722.05 79867617.8 75718133.16 77950509.64 79981678.91
Formyl-5-hydroxykynurenamine 41919655.19 71765171.7 48976110.97 54246160.27 75818702.43 51977320.52 51643554.74 57543490.96 59852301.77 54795388.6 72696073.96 70736111.02 70223075.03 54948629.98 213062439.9 78247459.35 107058326.1 48158030.13 117156889.9 45814954.93 59796517.19 88653907.7 126523349.2 81773532.38 61833105.76 68784956.44 70982612.56 95430742.16 540085282.3 81111583.53 47075699.1 805897996.9 51240049.44 50830477.85 52097943.21 49578600.12 49503818.66 49705424.11
(6-Formyl-2-pyridinyl)methyl methanesulfonate 144291515.2 87309275.64 139223188.2 111044811 104867507 87216526.33 66092615.51 94425906.32 90229160.9 117925631.1 150709048.5 123119022.6 71798173.77 182980061.5 103372095.4 152141379.3 66739962.83 70929756.65 64816943.07 101967038 97368620.28 106332113.5 82984514.97 139713038.4 153161449 91340472.13 131677522.4 108756153.7 272928744.1 116803161.8 159952475.2 50251079.25 67730408.13 78525853.02 78749676.08 78068020.71 80639683.64 74095804.63
N-Acetylvanilalanine 66324305.85 87514871.49 79884849.6 80753099.61 85789677.44 102303930.5 72092761.41 81168721.39 107757396.4 100014468.7 88008547.93 61790500.8 63182272.66 92157156.51 47041551.13 66509204.26 60868194.12 72491511.89 85245292.93 66468056.59 69767658.81 48729720.25 70617214 76517833.71 94523170.04 102843502.3 65051532.44 50774290.93 72253204.79 58478258.54 108095288 54174125.36 72844208.96 72477449.13 74244408.82 71303788.45 71974830.32 72863026.43
Selsun 46616723.7 36327141.51 39957101.84 31194563.17 79258622.21 53974539.76 5656938.765 23777144.3 21290157.32 39890855.95 28692789.36 54904031.65 19036013.92 63968438.92 221306839.2 8572958.055 34960899.03 17046107.31 31790434.88 105956913.7 121164431.3 66591260.05 25062243.61 443861609.3 45602225.48 36174842.08 42887497.16 48709987.26 38994182.88 72877175.46 272161142.3 886011471.3 28087526.83 28458958.97 28548795.72 28208598.4 28458970.85 27731822.21
C8-HSL 40034897.05 72599293.68 63782562.4 74913981.87 31297054.8 44377033.54 60039971.23 46685973.09 71873386.09 28949186.39 54377356.14 66997923.89 53812160.97 53809615.01 19437734.03 47759340.33 57799793.02 68201531.39 51187533.33 54443523.3 36506017.3 24937501.77 28991214.68 39839926.51 68268234.05 76962146.93 29451626.15 27729119.8 31824093.18 20305251.44 52715644.79 14342849.96 58481071.1 59746102.92 59635311.06 58720501.54 56662320.01 59694337.78
Val-Leu 36771354.92 35376546.81 13240755.54 69442195.82 20616447.95 40312704.72 49736751.78 37715554.44 49875821.68 38082344.44 37853975.51 32975794.47 80357936.1 34376033.01 126420384.5 18419195.68 119165899.8 52091122.69 62431818.87 4249786.813 32710991.35 29738936.73 99394360.54 49024734.19 42015884.43 85292355.07 38757458.76 54237541.56 43110168.67 33126040.28 48619839.96 15528312.48 39428930.34 38863192.09 24182698.94 46169497.54 22570421.49 39829144.85
MFCD00272697 44490331.28 44066820.23 68940311.06 46936360.01 47357075.45 60323330.18 56278607.14 38114803.83 67992551.79 78635076.72 77732936.54 58884027.49 69617953.11 92424294.92 6911212.43 73600818.22 75501106.85 54388206.51 53309290.43 50965393.02 49855554.1 66134035.75 59892033.67 98233274.8 98952110.38 72404835.46 53987742.29 57648835.33 66643274.87 48347033.91 88881546.16 41813076.44 47714932.4 48659148.7 48015753.67 49286888.52 51310792.8 46692111.44
2-Hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl β-D-glucopyranosiduronic acid 32536129.42 39782242.21 43146454.76 46385599.02 71923120.64 15897873.2 27060290.4 40808648.76 30047671.04 16093721.87 69287755.13 49964944.05 39172804.78 99899125.71 30296442.42 36735798.56 10835133.29 7524553.16 56500856.95 41194196.35 63819375.28 38397302.07 18978080.98 64457938.17 6255350.13 108853980.2 147139581 26076257.07 28567225.36 64203911.48 66291701.61 10852614.44 20769989.96 21730301.07 20762720 21428001.74 4175695.749 22809212.04
Leu-Leu 27241527.59 27103715.09 26499938.65 13069268.47 32762315.26 25859846.15 21848800.57 15899752.96 30652429.09 17671325.86 27915082.32 14128007.07 30315097.4 27272032.8 2871580272 18653701.95 32098318.7 45102032.92 39101296.31 13866047.1 18140683.59 27946787.87 45923723.3 15361968.83 11018234.13 42239188.42 30329048.06 49941138.66 33996890.34 33200537.22 30134190.09 13727750.32 33774644.4 22699022.36 26355223.17 31586367.39 30518194.49 31280344.84
Dambonitol 8587535.267 37000139.39 35840598.33 10919006.23 25370561.34 6253008.007 30221822.76 13313085.96 6065851.86 24012172.54 37201317.54 34168073.22 72151304.69 6671227.133 127260814.1 25586810.02 4571458.01 20137850.94 13809321.94 26553057.31 42040664.79 120376710.2 48967777.37 89289459.66 20592699.35 107081348.4 31237566.45 29077885.82 19674723.25 31792046.56 30422823.07 32357617.2 15453083.51 15013651.52 14842428.08 15849821.42 14821537.11 15348656.39
(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate 59645413.55 120850225.9 68941453.16 99395851.43 60177168.12 70120523.52 78491937.54 83987196.86 104823483.5 74882086.98 75298936.16 50561415.76 50401128.52 75485843.52 29610684.78 48579018.06 80016089.58 45513192.91 74160388.1 34870342.76 46903314.18 24732850.26 40537966.34 33079407.05 75737446.82 60030373.63 56998087.2 35123880.41 45759352.46 40967570.8 112948832.6 23511760.66 62189044.97 61169170.39 65523364.18 62094551.44 60468559.89 60961550.69
Glucozaluzanin C 9447474.95 44840238.11 48821766.92 18119680.28 18216033.81 5925118.171 47659692.95 28807502.72 43850171.88 23302491.1 13391317.58 48411715.4 63853347.46 16769144.23 5616346.027 38233671.96 27606039.04 68790487.25 55778282.6 9747001.749 1369641.257 77107630.78 53844662.72 3296672.495 13315441.83 20144415.68 44861718.04 34656870.15 31474391.22 21832679.87 25077346.47 12153937.47 28622567.11 28438013.72 29029606.71 29347506.49 28680172.13 28275821.06
Decuroside III 22085671.74 77043257.94 19434485.83 54948979.33 23469062.59 52796583.49 53902843.85 67100970.97 54262320.15 45197244.68 57900347.09 36649757.07 66077343.3 34837897.4 2431902.738 25049627.07 89315156.66 11866039.94 78866348.11 2919839.821 13246448.52 9026771.58 57441190.38 8989247.807 43687239 44626285.39 19023737.7 13886252.07 1709830.141 12647210.96 24111706.3 11114181.6 4354508.283 4564782.816 4885714.97 3963426.887 4527468.987 4630588.856
ISOCROMADURINE 34567032.11 47559687.06 58341713.15 16257746.37 52262695.19 19667528.9 36346625.56 59964663.86 45958055.32 15510272.87 27600499.29 12789330.86 35384851.52 173329435.7 53164550.46 23398242.08 36649486.33 45346702.78 72831127.47 12370024.62 28175861.29 3636953.832 80851808.21 33702545.17 16357557.93 30582265.87 43444831.53 27246741.32 25849776.35 50867791.86 17142143.26 14749690.85 29686189.49 30739161.39 28828961.45 29049292.48 29841112.29 29659674.48
5-{[(3-Chlorophenyl)amino]methyl}-N-{3-cyclohexyl-1-[(2-methoxyethyl)amino]-1-oxo-2-propanyl}-2-thiophenecarboxamide 38807690.82 50438193.34 37786611.58 54195033.01 46098139.46 35994830.46 55962389.84 65462593.89 75359805.62 68014241.63 64572939.46 46252686.75 39455048.09 31454314.22 26340681.48 58970491.33 69970059.9 49115833.2 59043487.53 108309657.1 113094129.2 62883930.6 61051247.08 98368167.25 126191366.7 86027950.01 87605108.28 44433673.41 39262917.14 63655810.02 77906531.82 39449511.5 55857468.23 55279626.22 54045466.16 54840684.85 55969676 54827832.98
N-[(2S,3S,4R)-1,3,4-Trihydroxy-2-octadecanyl]heptadecanamide 2342858.804 7090057.3 20944484.76 10731308.98 20152375.32 6966461.577 23328459.63 20051507.99 8642916.137 18308661.46 17950054.24 7085933.571 70932892.85 8524742.803 493458653.6 10221344.89 19902311.45 39520714.05 32991491.47 11184656.92 14957478.5 24765549.42 19294351.74 48643794.29 33964201.39 24882404.45 72166836.05 44485034.11 48924135.27 26271538.48 14849403.55 36565727.18 14493782.55 13664850.75 14031196.81 13598476.38 13965622.05 14744792.03
kuwanon C 25860533.3 20654759.13 33070478.6 26907138.68 25381409.97 18759174.33 39972117.29 25805380.14 11391342.11 28245674.77 30044824.97 40637882.49 26996752.63 80879664.65 6399622.91 28629570.44 28495114.54 33691278.12 60264775.9 45437504.29 53898667.19 17834536.61 18841649.91 31167180.94 97289952.15 15383736.32 15911131.04 54039756.74 23817739.27 26549834.85 119224408.5 14701432.68 27930343.5 26971732.58 28159154.77 26945706.09 27856935.4 28404909.05
(2R)-2-(Decanoyloxy)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)propyl decanoate 12400052.21 26201014.61 38091502.97 47823783.64 17594329.83 22199935.74 73833033.2 48288563.14 58033621.08 8186853.725 27229624.26 32880121.71 83213566.15 15027850.63 283574154.6 28286359.87 48483960.26 24530943.15 14007527.25 5926096.869 24318491.01 4363983.37 26553124.24 13976850.4 18450212.47 48171113.52 11026328.66 22401269.22 12692652.87 11217940.59 7258926.822 29371242.88 29568424.86 28401966.85 29769975.82 30831224.23 30512618.91 27859121.43
terizidone 35409156.22 46946583.61 45045144.35 52004458.97 37167621.77 27891750.46 43147680.39 40703846.96 32228767.02 48805523.33 37176352.11 28794943.67 30486248.62 58395117.34 5555399.145 43571918.16 34077071.19 46070894.1 57868754.85 51306729.33 52709845.98 63404404.05 43210522.38 29264166.82 50015554.72 72644127.57 40069377.82 23629430.95 44443892.26 34108440.96 95187482.14 12516045.16 40029318.1 39843721.5 39791794.3 39809900.13 40298542.49 39581320.84
O-pentadecanoylcarnitine 183598164.1 97765101.43 105377500.4 105426831.9 150683722.5 120993750.3 80833936.08 74448711.52 79396167.91 94766900.47 107613755.7 121153045.8 67871095.35 143640602.6 642699888.3 113547668.5 53312913.02 56077047.02 58098332.24 270906797.2 117924090.3 213309728.5 73241178.73 281416463 127353438.7 93856902.59 133826446.2 106923590.7 1775906821 126011329.3 190026448.2 13010126960 66621598.28 65904661.07 67391020.11 68549470.81 66416195.16 64722817.94
Miraxanthin-V 45884460.4 40272565.73 82756918.2 53539958.53 36671219.34 50207693.75 41446322.27 53295772.94 57429848.51 43845178.83 80853795.92 64676073.88 57315542.04 72377449.32 222631285.1 60271113.31 52894438.38 37791369.17 43195650.52 62924743.65 56004276.28 54137657.2 49401585.8 72206091.44 53207025.01 67473539.31 61709783.41 48201482.54 57226917.75 41671847.73 59896247.83 22837648.89 43262164.03 43031441.97 42390191.24 43134346.33 44536140.58 42321635
pro-phe 30848965.94 33279140.42 25324947.24 22061385.98 18211665.98 16111569.23 38848499.58 17591972.11 18176573.34 6651827.461 15276555.11 33015590.58 25962878.6 25475770.05 5743222.314 11475302.53 33690125.93 44848294.12 31540953.55 37298698.99 18319327.33 22388484.22 22840315.28 36147169.18 24411619.06 46923676.07 36626986.9 23810274.86 11192427.07 50518379.28 29197195.75 21411158.84 27741370.33 27041878.62 27750773.26 26261530.38 27312943.13 27750357.73
Zizybeoside II 17981704.19 6757360.498 39551387.93 31358702.08 17323453.96 41987475.41 35892697.67 26599198.07 54300076.96 23990317.61 29903101.03 14500411.15 44674150.85 16827973.57 2818476.263 11045300.2 66953463.79 2501862.804 9627311.449 2532108.38 18020943.62 3493711.118 22712569.01 6574296.884 63288572.96 35906097.35 10799698.45 8669109.337 2703166.561 12177712.52 37094748.05 17954670.47 18331496.72 18634923.61 17963532.47 17910676.95 18664737.47 17479059.8
montirelin 28427845.48 53108054.47 52709211.1 54687491.89 54342980.93 28391610.01 77619784.95 34230051.36 26660216.7 47095894.07 50537011.72 45989039.59 50068419.02 54759997.12 6420552.811 74168785.85 19166118.05 28464547.38 55713562.53 32511897.9 25224122.9 24274273.34 37495725.68 26981154.12 46612554.9 28899123.09 18546675.6 40962665.94 12206931.33 26712651.35 75790157.73 13899665.62 35097351.62 34980820.56 35131176.49 35025689.2 35162546.93 34648896.57
N-[(2S,3S,4R)-1,3,4-Trihydroxy-2-octadecanyl]henicosanamide 793709.2346 10005200.9 21621606.21 12517739.72 20179828.11 11675583.18 23879872.57 25854896.75 10960370.88 26638439.29 18855827.04 9474517.046 62690908.13 15765316.99 369914643.9 11519320.02 16125744.53 23390080.75 23511563.15 10916784.61 14452958.87 23437386.52 19796634.87 19393986.84 35045509.17 12238487.64 73320629.61 47588622.14 35964344.56 10756439.7 13960003.42 26120926.03 10704087.9 10558502.69 10552817.49 10159809.1 10464363.51 10746111.03
Lithospermoside 18256610.27 37409878.79 38907459.68 29232168.57 26658220.75 38103178.53 27167203.48 34891031.82 42430629.31 28398833.19 31456052.71 31805030.62 51506656.73 32479057.42 5026941.306 29811662.07 41354443.6 36772463.17 44398287.37 38536714.12 41831302.38 46860859.11 51489755.14 51882230.08 40843477.42 51494209.38 47598620.78 36274043.14 25166426.85 35136639.93 28008310.53 14512964.85 35232656.41 34902332.32 35218044.27 35013500.05 34466163.38 34634072.27
Pentadecanoyl Ethanolamide 61986565.01 34245948.37 39783343.26 39794892.08 57353903.19 44728187.17 28484779.44 29365513.57 26839541.77 28774523.45 34646116.35 37612904.89 17855948.95 46166865.25 493059354.4 34971646.37 18749115.16 11180495.18 15157963.27 76318775.69 35667937.59 51656979.69 17832606.19 54623366.83 22391753.37 21566159.44 26613506.57 14886705.6 277440623.2 21462607.48 31694777.32 2154173835 29163419.05 29897264.67 30364141.56 24937130.22 25136997.86 21262277.74
N-{(3R)-15-Methyl-3-[(12-methyltridecyl)oxy]hexadecanoyl}glycine 72221920.35 42881135.08 45730101.71 43491104.54 61166372.4 54506214.88 36457762.16 30816986.76 32908430.27 34383921.65 41363268.17 38466938.78 23460909.5 49647198.13 1141589639 36645361.29 19304547.45 19192969.16 16823297.28 82068674.96 54509614.23 70382240.71 21371472.77 77727822.42 38336316.77 21574608.98 24678343.83 23283801.7 572258679 37812117.22 52986305.01 4250064869 42174849.13 43291247.14 42198447.71 46027223.51 36555202.21 39231268.66
3-indole carboxylic acid glucuronide 21970461.84 29822649.87 31584796.23 25174872.89 19651121.34 46172239.52 30482845.68 20641597.25 26044447.54 34993127.42 37829786.93 25416130.46 28729223.1 48852337.71 7819906.118 31016665.04 21469102.43 35762728.8 22758199.6 29579438.4 38739365.56 20424642.24 16076536.14 27972366.97 37907911.06 27517676.3 20431787.7 16872194.53 27100570.2 25153194.43 54073876.41 13960210.53 23455720.1 23356182.76 24378733.18 22558857.38 24171390.48 23950619.35
5-(2-Carboxyethyl)-2-hydroxyphenyl beta-D-glucopyranosiduronic acid 15823490.47 38648539.33 26746454.6 20428424.34 17424073.79 35437703.65 15754186.57 31069312.19 23176163.44 42432593.34 51328338.53 28778168.35 17039394.3 15264805.33 5517082.084 26433401.28 35434453.31 19252977.48 45743472.28 23100645.64 37398599.14 63318063.44 52198643.96 22986147.8 46074637.54 20990741.61 24025432.82 37871356.12 21612156.76 40478273.17 14537830.59 17745798.56 23786941.21 23969168.9 23720477.11 25307504.13 23061477.97 23047237.4
L-α-PALMITIN 2987167.729 13968763.37 34303903.53 14903587.6 32335726.37 10882372.41 37255031.35 33921886.42 10802696.54 31352280.47 19246127.07 8251030.057 49638199.06 28597903.16 448311173 16811166.38 9213026.574 16497108.18 10565236.26 19150787.25 11600635.58 27933365.26 12000052.2 22000292.14 33676010.87 5461056.437 65563809.16 37848518.02 68936708.34 13842597.28 20156838.66 284595746.6 9545443.375 9412569.393 9303298.817 9450982.77 8602724.921 10442206.64
N-[(2S,3R,4E,6R)-1,3,6-Trihydroxy-4-octadecen-2-yl]heptadecanamide 65094306.88 33441765.58 40701406.29 32916948.85 53809642.93 42089256.81 27148040.88 25095175.09 28214308.44 29779213.3 34683529.22 35516273.46 22639153.72 41460201.96 264035810.6 38041383.42 22940184.88 22124037.07 26137677.09 81885047.69 48990972.12 66301487.18 24478239.31 72764652.39 32204276.36 31862964.57 32479144.45 31749233.29 455890650.4 33136015.08 43808232.53 3505480469 39744164.89 39856569.55 37599388.83 41009563.2 35942619.95 37657403.95
2-Amino-1,3,4-octadecanetriol 58278638.2 22036812.86 27444090.18 28668499.6 42757260.5 34850426.66 22628250.5 22942823.61 20924077.61 28690744.51 28052159.05 42397406.15 14355668.13 48193624.68 813665225.6 29733693.2 22383108.63 14345787.66 22070296.22 123800748.6 57582903.17 80118049.35 28496348.98 107291778.1 45243920.85 31767955.63 40314278.76 33505873.83 626151448.8 37870070.52 55241294.17 4190987075 28643996.59 28296213.95 25678484.81 34299590.63 26556504.9 26596981.53
β-D-3-Ribofuranosyluric acid 36636547.28 34379023.47 29757951.39 24338068.23 21252137.36 32574746.02 51207932.01 50557293.24 23624994.18 69058286.74 40215413.71 56745250.44 30401095.7 44772209.09 4612566.371 70383117.06 23499876.24 17521467.23 35207381.45 45088206.12 29686649.24 32994365.9 16347643.33 26285556.09 47624747.33 46640236.16 35948422.56 14644798.64 7690187.329 43729159.67 27530852.27 16095602.73 17405269.75 16851323.21 17137102.55 16909592.69 17953137.38 16700122.74
O-(17-carboxyheptadecanoyl)carnitine 111780450.3 63061758.8 63371160.5 57497399.76 90105896.53 67911554.81 49109520.42 55082271.52 53639852.98 57515534.87 58756859.81 68790272.07 36631860.55 90727062.66 452889954.2 75496678.97 35535080.55 30503422.87 38540828.97 118733124.3 77034765.97 102964494.4 31593918.32 142471239.5 73290710.44 49034667.42 70110716.62 50566266.4 974694004 64251800.61 86740069.08 5492127233 42645506.94 40645908.68 41664959.15 43295636.68 41995286.68 40927070.11
Arachidoyl Ethanolamide 60472886.17 32224933.09 45173143.37 36745973.5 58173023.28 41767730.1 31306668.74 33355677.6 27681192.51 44064358.45 36245943.34 38038251.93 25873912.31 49754933.07 802627587.2 44409122.47 21810322.8 22096625.77 29473326.78 100924689.1 47929386.19 81297533.08 23964561.5 103530719.3 39927055.18 28896319.06 41931834.44 36782364.85 617329652.9 40140957.51 61858096.32 4273236668 25202410.47 25075097.01 25334812.57 30266001.8 24018661.45 24700021.08
Cedefingol 6344123.646 13206793.85 26764600.72 11737655.07 24114680.29 9831712.101 27633408.34 21114884.79 7578026.631 17582661.35 11704675.66 7179915.866 39448491.31 13672239.29 450895321.1 18248564.03 7691452.324 14512421.17 15977221.42 11234100.06 8708057.69 18505024.96 13962646.07 17153728.61 23478618.13 7392984.824 65795431.06 30687014.68 62789402.34 8849498.751 13884294.14 303289014.2 9062244.738 8555637.994 8117983.69 8918895.105 9173083.7 8591052.522
Nitrendipine 30263239.33 33472823.06 37438598.06 20671749.97 21567699.48 31496613.81 16679434.51 23232393.22 27355229.82 20356948.24 24969446.09 37083003.85 24417315.77 62741391.97 204827209.5 39738210.6 11194160.21 21663517.25 15637639.15 44099144.27 35942280.94 51444595.76 17790401.84 48845999.27 37460912.29 39975383.86 71219873.36 23415756.52 24624702.39 23305093.86 35208340.66 25734404.3 22630386.19 22639920.87 22632974.95 22625249.9 21041395.47 22404409.35
3-[(3-Hydroxytridecanoyl)oxy]-4-(trimethylammonio)butanoate 59527831.66 30675827.36 44595858.92 46887677.71 70442234.47 40330893.95 33373635.57 38930125.49 36042753.19 50570875.97 36809384.87 38476106.23 21329906.42 49175859.26 392468800.4 39571963.58 15688262.32 25547124.19 31340975.04 61444296.12 42863983.63 41280628.98 34367456.29 82224211.3 31118175.74 27634084.55 35975391.58 32740850.18 433095746.4 37374894.27 42117165.11 2324478821 31931789.45 27855313.32 31348350.45 33300903.17 23691790.7 29657895.64
O-heptadecanoylcarnitine 73366920.38 38101552.94 41746044.41 41918702.84 60134896.71 47379644.31 32899854.56 30131619.17 32174200.6 33164370.04 38595062.83 45031702.7 23157245.87 50917605.83 566173308.4 44542747.47 21295684.88 19922505.24 23188112.33 102457139.5 56254085.78 95396232.61 26787270.96 110017617.8 47576593.08 32941800.69 47052200.54 36830186.04 786566164.3 49523966.99 74155040.86 5742688407 26538068.85 25920465.26 25132243.26 25659908.91 26135099.29 26141056.89
5-Bromotryptophan 11032588.21 14103835.29 15165852.21 9146457.937 15629847.29 21510448.78 13100615.78 13369954.71 18474092.71 11086760.12 10589650.5 8303837.457 20413912.09 13730469.73 572026380 14750464.23 13752996.23 7043024.31 6386709.569 15502598.79 14913539.27 8690078.661 15236641.42 6530856.514 14024521.51 9476163.84 8863895.557 7592215.724 16662372.12 11183951.03 18874264.2 10915674.56 11292616.93 11593448.33 11397890.84 11076740.93 10995867.35 11819067.07
Theogallin 5532959.615 7359761.342 7519550.955 5377458.172 17548091.52 10493407.32 20593790.22 11912433.25 15950019.55 10046326.14 8347818.057 10284813.15 22909771.31 7011789.109 38664707.02 11256365.38 10324300.56 11871330.61 12134865.94 16971959.59 15800773.25 17740584.31 14593982.49 20398950.15 13318721.89 5326410.303 16589340.14 16359813.15 9768420.352 16057657.78 5584777.931 11190233.06 8235334.708 7729816.12 8476269.1 6150405.909 7505848.142 7972057.238
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Formula Annot. DeltaMass [ppm] Calc. MW m/z RT [min] Area (Max.) RSD QC Areas [%] RSD Corr. QC Areas [%]
Nadolol C17 H27 N O4 -0.76 309.19377 310.20105 7.162 44283094958 27 8
(2E)-octenoylcarnitine C15 H27 N O4 -0.63 285.19383 286.2011 6.906 31481615635 12 2
Leu-pro C11 H20 N2 O3 -0.55 228.14727 229.15454 2.008 27976664820 18 3
N~2~-[(2E)-3-Methyl-2-hexenoyl]-L-glutamine C12 H20 N2 O4 -0.34 256.14222 257.14949 6.389 16591732561 15 1
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio)butanoate C16 H31 N O4 -0.68 301.2251 302.23238 7.279 15550075951 15 1
C17 dihydro Ceramide (d18:0/17:0) C35 H71 N O3 -1.42 553.54261 554.54988 10.067 13499335010 11 2
(2E,4Z)-decadienoylcarnitine C17 H29 N O4 -0.44 311.20952 312.2168 7.24 12530103685 12 2
delta-guanidinovaleric acid C6 H13 N3 O2 -0.21 159.10074 160.10802 1.39 11712277454 38 3
cis-4-Decenoyl carnitine C17 H31 N O4 -0.39 313.22519 314.23246 7.399 11685073733 9 2
lentiginosine C8 H15 N O2 -0.24 157.11024 158.11752 1.133 11171802004 28 2
apronalide C9 H16 N2 O2 -0.43 184.1211 185.12837 4.347 10849469533 20 3
Buflomedil C17 H25 N O4 -0.17 307.1783 308.18558 7.05 10189168310 17 2
5-Nitro-o-toluidine C7 H8 N2 O2 -0.22 152.05854 153.06582 2.031 10178229100 26 3
C4-Carnitine C11 H21 N O4 -0.27 231.147 232.15427 3.979 10069430333 13 2
Hippuric acid C9 H9 N O3 -0.05 179.05823 180.06551 5.145 9815171850 8 3
N-[(2S,3R)-1,3-Dihydroxy-2-octadecanyl]pentadecanamide C33 H67 N O3 -1.1 525.51151 526.51879 9.772 8628901743 15 3
L-Phenylalanine C9 H11 N O2 -0.27 165.07893 166.08621 2.827 8507875507 22 2
N-[(2S,3R)-1,3-Dihydroxy-2-octadecanyl]nonadecanamide C37 H75 N O3 -1.43 581.57386 582.58114 10.455 8068770670 10 2
N6-Acetyllysine C8 H16 N2 O3 0.03 188.1161 189.12337 2.186 8016889885 29 3
DL-Stachydrine C7 H13 N O2 0.03 143.09463 144.10191 0.977 7838176545 10 2
Acetyl-L-carnitine C9 H17 N O4 0.01 203.11576 204.12304 1.083 7771675966 21 2
trans-3-Indoleacrylic acid C11 H9 N O2 -0.17 187.0633 188.07057 4.567 7724691521 26 2
thr-pro C9 H16 N2 O4 0.06 216.11102 217.11829 1.953 7682507135 28 3
THTA C6 H10 O2 S 0.08 146.04016 147.04744 1.762 7346612671 32 3
Hexylamine C6 H15 N -0.36 101.12041 102.12769 1.136 6839800552 10 2
3-Hydroxy-N-[(3S)-2-oxotetrahydro-3-furanyl]dodecanamide C16 H29 N O4 -0.01 299.20966 300.21693 7.09 6542933252 14 1
hypaphorine C14 H18 N2 O2 -0.04 246.13682 247.14409 5.074 5428408980 24 2
2-methylbutyrylcarnitine C12 H23 N O4 0.12 245.16274 246.17001 5.148 5362036009 24 2
3-[(6-Oxodecanoyl)oxy]-4-(trimethylammonio)butanoate C17 H31 N O5 -0.03 329.22021 330.22749 6.987 5353504623 14 1
N-Acetyl-S-2-hydroxyethyl-L-cysteine C7 H13 N O4 S 0.22 207.05657 208.06385 1.416 5345658995 17 4
(3R,5R)-1-Methyl-2-oxo-5-(3-pyridinyl)-3-pyrrolidinyl beta-D-glucopyranosiduronic acid C16 H20 N2 O8 0.22 368.12205 369.12932 6.335 5160384887 26 2
L-alpha-Aspartyl-L-phenylalanine C13 H16 N2 O5 0.06 280.10594 281.11321 3.94 4907100634 18 2
homomethionine C6 H13 N O2 S 0.17 163.06673 164.074 1.771 4681840691 28 3
L-Pyroglutamic acid C5 H7 N O3 0.05 129.0426 130.04987 2.34 4662026131 12 2
Alizapride C16 H21 N5 O2 -4.46 315.16812 316.1754 4.997 4552841965 29 2
N~2~-Acetyl-L-ornithine C7 H14 N2 O3 0.13 174.10047 175.10774 1.358 4529988926 24 3
N-(indol-3-ylacetyl)glutamine C15 H17 N3 O4 -0.07 303.12188 304.12916 5.833 4309333557 24 2
D-(+)-Tryptophan C11 H12 N2 O2 0.11 204.0899 205.09718 4.567 4281807466 26 2
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate C12 H23 N O5 0.28 261.1577 262.16497 2.301 3463268420 24 3
N-(3-Carboxypropanoyl)methionine C9 H15 N O5 S 0.25 249.06716 250.07442 4.871 3435017298 22 2
Indole-3-acryloylglycine C13 H12 N2 O3 0.28 244.08486 245.09214 6.795 3276985106 18 2
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid C8 H15 N3 O3 0.17 201.11138 202.11865 1.395 3270278337 34 4
2-Amino-5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol C14 H16 N6 O -4.45 284.1373 285.14457 4.586 3244131089 19 2
Trigonelline C7 H7 N O2 -0.03 137.04767 138.05495 0.926 3161236695 8 1
Abacavir C14 H18 N6 O -4.47 286.15293 287.1602 5.001 3141599298 22 2
L-Tyrosine C9 H11 N O3 0.02 181.0739 182.08117 1.449 3070932438 26 2
N2-Dimethylguanosine C12 H17 N5 O5 -0.27 311.12288 312.13016 4.25 3013624596 25 2
3-Hydroxy-N-[(3S)-2-oxotetrahydro-3-furanyl]decanamide C14 H25 N O4 0.38 271.17846 272.18574 6.553 2926813825 12 2
trihomomethionine C8 H17 N O2 S 0.34 191.09806 192.10534 5.344 2918949274 11 1
5-guanidino-3-methyl-2-oxopentanoic acid C7 H13 N3 O3 0.12 187.09571 188.10299 1.139 2888987949 25 3
3-(2,3-Dihydro-1-benzofuran-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine C16 H17 N5 O -4.49 295.14198 296.14926 4.697 2815171044 17 3
Pregabalin C8 H17 N O2 0.01 159.12593 160.13321 1.268 2737261994 25 3
9-Aminononanoic acid C9 H19 N O2 0.32 173.14163 174.14891 2.278 2673064108 33 11
N-[(3beta,7beta)-3,7-Dihydroxy-24-oxochol-5-en-24-yl]glycine C26 H41 N O5 0.2 447.29856 448.30583 7.811 2562214086 12 2
4-Hydroxyprolylleucine C11 H20 N2 O4 0.34 244.14239 245.14966 5.926 2541704247 21 2
4-[(3-Acetamidopropyl)amino]butanoic acid C9 H18 N2 O3 0.14 202.13177 203.13905 1.043 2517983477 15 3
5-[4-Amino-1-(3-methylcyclopentyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol C18 H21 N5 O2 -3.58 339.16831 340.17559 5.88 2513363734 20 2
2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose C10 H18 N2 O5 0.34 246.12166 247.12893 4.143 2513090553 24 2
Valyl-4-hydroxyproline C10 H18 N2 O4 0.41 230.12675 231.13402 4.622 2502668004 19 2
Nicotinuric acid C8 H8 N2 O3 0.37 180.05356 181.06084 4.595 2432663501 20 2
3-(3,4-Dimethoxyphenyl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine C16 H19 N5 O2 -4.15 313.15257 314.15985 4.833 2421771001 23 2
4-Acetamidobutanoic acid C6 H11 N O3 0.34 145.07394 146.08122 1.839 2364862679 25 5
methylxanthine C6 H6 N4 O2 -0.21 166.04904 167.05632 3.095 2351776003 15 3
Tegaserod C16 H23 N5 O -4.06 301.18904 302.19632 5.838 2169433210 12 3
pC-HSL C13 H13 N O4 0.31 247.08453 248.09181 5.354 2166572795 14 1
3-hydroxyoctanoylcarnitine C15 H29 N O5 0.37 303.20468 304.21196 6.543 1981944941 13 2
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid C11 H14 N2 O6 0.13 270.08522 271.09249 2.351 1941919561 23 3
C8-Carnitine C15 H29 N O4 0.35 287.20976 288.21704 7.003 1914867656 16 2
5-(4-Amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-ethoxyphenol C18 H21 N5 O2 -3.37 339.16838 340.17566 6.025 1866367804 18 2
Guvacoline C7 H11 N O2 0.12 141.079 142.08627 1.175 1839985491 33 3
pimozide C28 H29 F2 N3 O -2.96 461.22651 462.23378 6.645 1759221841 13 2
Pro-Hyp C10 H16 N2 O4 0.4 228.1111 229.11837 0.947 1727043280 36 7
9-Nitrooleate C18 H33 N O4 0.34 327.24107 328.24835 7.573 1627855707 12 3
TURMERONE, AR- C15 H20 O 0.45 216.15151 217.15879 7.081 1605243992 9 2
DL-Carbidopa C10 H14 N2 O4 0.39 226.09544 227.10272 3.775 1586894151 29 4
N-Acetyl-L-carnosine C11 H16 N4 O4 0.29 268.11723 269.12451 1.032 1565710488 26 4
Acetylarginine C8 H16 N4 O3 0.36 216.12232 217.12959 1.032 1490341996 22 3
5-[(2-Methyl-2-propanyl)oxy]-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentanoic acid C14 H25 N O6 0.28 303.16827 304.17555 4.799 1487228732 17 3
5-Hydroxy-DL-tryptophan C11 H12 N2 O3 0.35 220.08487 221.09215 1.959 1425843010 16 2
EUROPINE C16 H27 N O6 0.35 329.18395 330.19123 5.719 1391448304 21 2
N-[(2S)-2-Hydroxypropanoyl]methionine C8 H15 N O4 S 0.5 221.07229 222.07956 2.737 1359209942 32 2
Valylvaline C10 H20 N2 O3 0.18 216.14743 217.15471 1.03 1329924595 10 2
Supinine C15 H25 N O4 0.43 283.17848 284.18576 6.569 1328428245 13 2
N2-Methylguanosine C11 H15 N5 O5 0.14 297.10736 298.11462 3.129 1289527887 24 2
Hexanoylcarnitine C13 H25 N O4 0.51 259.17849 260.18577 6.041 1270138259 15 2
Valylproline C10 H18 N2 O3 0.26 214.1318 215.13907 1.378 1263321292 37 12
1-(6-Hydroxy-5-methoxy-3,8-dihydropyrrolo[2,3-b]indol-1(2H)-yl)ethanone C13 H14 N2 O3 0.44 246.10055 247.10783 5.355 1253799952 13 2
4,4'-Thiobis(butan-2-one) C8 H14 O2 S 0.23 174.07149 175.07877 5.342 1245375381 7 2
Uric acid C5 H4 N4 O3 -0.08 168.02833 169.0356 1.176 1232583873 20 5
D-PANTOTHENIC ACID C9 H17 N O5 0.27 219.11073 220.11801 3.911 1210099949 14 2
(2Z)-3-(1,3-Benzodioxol-5-yl)acrylaldehyde C10 H8 O3 0.28 176.04739 177.05467 5.731 1205853890 17 1
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 2.89 528.2222 529.2295 5.356 1181122472 26 3
[1-{[N~2~-(1H-Indol-3-ylacetyl)lysyl]amino}-3-(methylsulfanyl)propyl]boronic acid C20 H31 B N4 O4 S -0.95 434.21549 435.22275 7.126 1172929891 14 1
Ankorine C19 H29 N O4 0.41 335.20979 336.21707 7.232 1127458682 13 1
(2S,3R)-2-Amino-17-methyl-1,3-octadecanediol C19 H41 N O2 -0.32 315.31363 316.32091 8.256 1121313901 39 12
α-Aspartylphenylalanine C13 H16 N2 O5 0.42 280.10604 281.11332 4.953 1090232027 24 2
Hydroxyhexanoycarnitine C13 H25 N O5 0.33 275.17336 276.18064 4.496 1078249570 27 2
NP-015114 C11 H19 N O6 0.33 261.12132 262.1286 1.304 1074379767 16 5
Succinyladenosine C14 H17 N5 O8 0.32 383.10784 384.11511 4.302 1070082290 15 2
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide C11 H23 N3 O2 0.31 229.1791 230.18637 1.358 1059702265 19 3
L-(-)-Methionine C5 H11 N O2 S 0.31 149.0511 150.05837 1.222 1048438856 25 4
Nepsilon-Cyclopentyloxy-carbonyl-L-Lysine C12 H22 N2 O4 0.58 258.15811 259.16539 6.69 1046590480 15 2
O-Sulfotyrosine C9 H11 N O6 S 0.25 261.03077 262.03805 1.7 1039696170 10 2
(E)-p-coumaric acid C9 H8 O3 0.24 164.04738 165.05466 1.45 1021332293 26 3
O-sebacoylcarnitine C17 H31 N O6 0.67 345.21537 346.22264 6.64 999510977.6 13 4
(2E)-N-(4-Amino-2-hydroxybutyl)-3-(3,4-dihydroxyphenyl)acrylamide C13 H18 N2 O4 0.62 266.12682 267.1341 6.67 992675542.9 23 2
N6-threonylcarbamoyladenosine C15 H20 N6 O8 0.35 412.13441 413.14168 5.007 991204002.6 14 2
2-Hexenoylcarnitine C13 H23 N O4 0.53 257.16284 258.17012 5.635 988344086.2 15 2
(4-Phenyl-2H-1,2,3-triazol-2-yl)(1-pyrrolidinyl)methanone C13 H14 N4 O -4.99 242.11555 243.12283 6.028 986342724.1 24 2
Homocitrulline C7 H15 N3 O3 0.37 189.11141 190.11869 1.146 977563413.2 36 19
UNC1215 C32 H43 N5 O2 -2.83 529.34018 530.34746 9.509 960742893.5 30 6
Creatine C4 H9 N3 O2 0.31 131.06952 132.07679 0.906 928051156.8 9 2
L-gamma-Glutamyl-L-leucine C11 H20 N2 O5 0.37 260.13732 261.14459 4.607 926054711.1 25 2
N-Phenylacetylglutamic acid C13 H15 N O5 0.62 265.09519 266.10246 6.062 925675563.2 19 2
6-[(4-Chlorobenzyl)sulfanyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydro-1,3,5-triazine C19 H22 Cl N3 O S -1.37 375.1167 376.12397 4.225 920997768 22 4
SL7800000 C7 H7 N O4 0.39 169.03757 170.04485 3.185 918808823.6 18 2
Acetoacetyl-S-N-acetyl cysteamine C8 H13 N O3 S 0.47 203.06171 204.06899 4.871 886478473.9 21 2
Propionylcarnitine C10 H19 N O4 0.33 217.13148 218.13876 1.869 877075695.7 13 3
trans-2-Dodecenoylcarnitine C19 H35 N O4 0.64 341.25683 342.2641 7.779 869645777.3 7 2
(2Z)-12-Hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.0~4,8~]tetradec-2-en-9-yl (2Z)-2-methyl-2-butenoate C21 H28 O8 0.91 408.17879 409.18605 7.554 866424561.1 14 1
Z-Leu-OH C14 H19 N O4 0.25 265.13147 266.13875 5.487 865504026.6 14 3
3-(4-Fluoro-3-methoxyphenyl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine C15 H16 F N5 O 3.5 301.13494 302.14222 6.557 865269690 21 2
S-(2-Acetamidoethyl) (4E)-3,7-dihydroxy-4-octenethioate C12 H21 N O4 S 0.52 275.11927 276.12655 5.781 861844227.3 31 6
Desethylchloroquine C16 H22 Cl N3 1.39 291.15063 292.15791 5.874 853600431.6 14 2
Myriocin C21 H39 N O6 0.72 401.27803 402.2853 6.999 849184024.4 14 2
DEMETHYLCHLORPROMAZINE C16 H17 Cl N2 S -1.76 304.07956 305.08683 4.194 848963592.4 30 2
Stigmatellin Y C29 H40 O6 0.36 484.28266 485.2899 9.509 840759882.5 13 4
(9Z)-3-hydroxydodecenoylcarnitine C19 H35 N O5 0.73 357.25179 358.25906 7.142 833863515.7 14 2
Istamycin C1 C19 H37 N5 O6 -2.32 431.27338 432.28066 5.754 828750465.7 11 2
L(-)-Carnitine C7 H15 N O3 0.37 161.10525 162.11253 0.889 823451415.2 25 3
(+)-ar-Turmerone C15 H20 O 0.53 216.15153 217.15881 8.117 821038730.8 15 2
O-heptanoylcarnitine C14 H27 N O4 0.66 273.19419 274.20147 6.806 797711395.5 15 2
26Q0EO75R3 C22 H20 O8 2.05 412.11666 413.12394 3.881 796317757 16 2
Etilevodopa C11 H15 N O4 0.61 225.10025 226.10752 5.501 788148601.9 16 2
(3S,6S)-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-3-hydroxy-2-phenylpropanoate C17 H23 N O4 0.45 305.16284 306.17012 6.96 785665704 15 2
1-Methyluric acid C6 H6 N4 O3 -0.16 182.04396 183.05124 2.44 784942663.3 20 7
val-asn C9 H17 N3 O4 0.31 231.12198 232.12925 2.146 772043555.9 40 2
12-O-β-D-Glucopyranosyloxyjasmonic acid C18 H28 O9 0.83 388.17365 389.18093 6.845 753097235.4 10 4
1-Isopropyl-3-(5-pyrimidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine C12 H13 N7 -4.64 255.12206 256.12934 4.527 749676550.4 25 3
gamma-Glutamyl-N~5~-acetylornithine C12 H21 N3 O6 0.46 303.14318 304.15045 4.473 732181873.4 17 2
Methohexital C14 H18 N2 O3 0.59 262.1319 263.13917 5.677 726865678.1 22 3
α-Hydroxyhippuric acid C9 H9 N O4 0.43 195.05324 196.06051 4.045 719349027.6 11 1
Ethyl {2-[(2E)-5-(hexopyranosyloxy)-2-penten-1-yl]-3-oxocyclopentyl}acetate C20 H32 O9 0.86 416.20499 417.21227 7.13 714935328.9 10 2
butoctamide C16 H29 N O5 0.69 315.20479 316.21207 5.95 689613796.5 9 2
1-Cyclopentyl-3-(1H-indol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine C18 H18 N6 -3.87 318.15806 319.16534 6.121 687679263 26 3
Perindopril C19 H32 N2 O5 0.8 368.23142 369.23869 6.484 683094137.2 13 3
MFCD03094680 C14 H17 N O8 0.69 327.09564 328.10292 5.7 654053254.7 19 3
5-(4-amino-1-ethyl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenol C14 H15 N5 O2 -4.54 285.12128 286.12856 2.278 651979456 32 3
5'-S-Methyl-5'-thioadenosine C11 H15 N5 O3 S 0.25 297.08963 298.09691 4.593 650610131.4 32 2
Uridine C9 H12 N2 O6 0.34 244.06962 267.05884 1.062 649409021.1 19 3
N-[3-Carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]glutamic acid C11 H15 N O10 0.4 321.06972 322.07696 1.306 625939531.9 38 7
Indole-3-acetic-acid-O-glucuronide C16 H17 N O8 0.85 351.09571 352.10299 6.333 618614938.7 19 1
4-O-(a-D-Glucopyranosyl) moranoline C12 H23 N O9 4.34 325.13869 326.14597 3.919 613785235.2 9 3
2-Methyl-5-propyloxazole C7 H11 N O 0.26 125.0841 126.09137 4.347 606090446.4 20 3
Aspartame C14 H18 N2 O5 0.15 294.12162 295.12889 5.124 597137452.1 36 3
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate C10 H17 N O3 0.53 199.12095 200.12823 7.155 595097346.6 8 2
2,3,7,9,10,11-Hexahydro-1H-chromeno[6',5':4,5]imidazo[1,2-a]pyrimidine-2,10-diylbis(N,N-dimethylmethanamine) C19 H29 N5 O -3.18 343.23612 344.2434 6.656 582150693.7 14 2
N-(3,4-Dihydroxyphenyl)glutamine C11 H14 N2 O5 0.51 254.0904 255.09768 3.845 579998823.9 17 3
thr-tyr C13 H18 N2 O5 0.49 282.12171 283.12899 6.381 575662571.2 18 2
2,6-Diisopropyl-4-trifluoroacetyl anisole C15 H19 F3 O2 -4.7 288.13236 289.13964 5.581 573893939.4 10 2
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine C12 H18 N2 O4 0.62 254.12682 255.1341 4.764 565568537.9 20 4
Caffeic acid 3-sulfate C9 H8 O7 S -3.17 259.99825 261.00553 0.709 561818722.7 36 9
8-hydroxy-7-methylguanine C6 H7 N5 O2 0.23 181.06002 182.06729 2.266 559995454.5 29 7
Dimethyl(2-methyl-2-propanyl)[(2-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromen-4-yl)oxy]silane C25 H32 O2 Si -2.34 392.21624 393.22351 4.748 548953713.5 13 2
8-Azabicyclo[3.2.1]octane-1,2,7-triol C7 H13 N O3 0.43 159.08961 160.09689 3.562 544894888.7 23 3
3-Amino-4-(2-cyano-1-pyrrolidinyl)-4-oxobutanoic acid C9 H13 N3 O3 0.55 211.09581 212.10308 0.987 544843459 18 3
3-hydroxy-cis-5-octenoylcarnitine C15 H27 N O5 0.48 301.18907 302.19634 5.004 531625646.9 24 2
lycopsamine C15 H25 N O5 0.3 299.17336 300.18076 4.699 527273031.1 16 8
5-guanidino-2-oxopentanoic acid C6 H11 N3 O3 0.31 173.0801 174.08737 0.987 514047669.2 21 5
dihomomethionine C7 H15 N O2 S 0.42 177.08242 178.0897 4.174 505806351.6 25 2
(2Z)-8-Hydroxy-2-octene-4,6-diynoic acid C8 H6 O3 0.38 150.03175 151.03903 4.675 503587492.5 24 5
Xanthurenic acid C10 H7 N O4 0.52 205.03761 206.04489 4.777 500538348.4 14 2
Erucamide C22 H43 N O 0.38 337.33459 338.34187 11.194 499912110.1 21 6
MFCD02728197 C14 H20 N2 O4 0.6 280.14248 281.14975 6.933 499323570.8 30 2
MFCD00008585 C23 H24 O4 -1.16 364.16704 365.17431 1.577 498522727.3 39 4
1-Vinyl-2-pyrrolidone C6 H9 N O 0.12 111.06843 112.0757 1.927 493217285 23 3
2-Hydroxy-3-(phosphonooxy)propyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate C21 H37 O7 P 4.98 432.22984 433.23712 6.557 486399212 21 2
ST2975000 C6 H7 N3 O2 0.4 153.05389 154.06116 3.784 474997745.6 11 2
YK6000000 C12 H20 O6 0.6 260.12614 261.13343 6.022 471799988.6 24 2
3-(2,3-Dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine C13 H13 N5 -4.89 239.11593 240.1232 6.39 467404143.1 15 1
3-oxo-C12-HSL C16 H27 N O4 0.54 297.19417 298.20144 7.001 466682132.9 16 2
N~6~-{[(2E)-2-Cycloocten-1-yloxy]carbonyl}lysine C15 H26 N2 O4 0.61 298.18944 299.19671 7.526 453989094.4 17 2
N-feruloylglycine C12 H13 N O5 0.63 251.07953 252.08681 5.73 453880045.6 20 1
(4S,7R,8S,9R,10S,11R,15S)-13-Isopropyl-3,7,15-trimethyl-14,16-dioxahexacyclo[7.6.1.0~2,13~.0~3,11~.0~4,8~.0~10,15~]hexadecane-1,4,8,9,10,11-hexol C20 H30 O8 0.79 398.19438 399.20166 7.129 449184945.7 11 2
DL-Ala-DL-Phe C12 H16 N2 O3 0.57 236.11623 237.1235 4.405 439618284.6 30 2
N,3,4,5-Tetramethoxy-N-methylbenzamide C12 H17 N O5 0.67 255.11084 256.11812 3.137 425305858.4 18 2
Troxipide C15 H22 N2 O4 0.46 294.15809 295.16537 4.516 420303512.7 25 3
5-Ethyl-4-hydroxy-3(2H)-furanone C6 H8 O3 0.46 128.0474 129.05468 4.195 414651929.1 30 4
S(6)-acetyldihydrolipoamide C10 H19 N O2 S2 2.37 249.08631 250.09358 3.226 411762620.3 25 2
(5Z)-13-carboxytridec-5-enoylcarnitine C21 H37 N O6 0.97 399.26248 400.26975 6.979 399584231.3 14 2
β-Asarone C12 H16 O3 0.56 208.11006 209.11734 7.677 396311874.7 7 1
N4-Acetylcytidine C11 H15 N3 O6 0.38 285.09619 286.10347 3.786 394647653.2 16 2
fenetylline C18 H23 N5 O2 -3.09 341.18412 342.1914 6 393393612.1 33 8
1-pyrroline-5-carboxylic acid C5 H7 N O2 0.54 113.04774 114.05502 1.246 392355565.2 28 13
Furaneol C6 H8 O3 0.41 128.0474 129.05467 4.687 388333150.2 26 2
N~6~-[(Allyloxy)carbonyl]lysine C10 H18 N2 O4 0.52 230.12678 231.13406 3.539 386855717.3 25 2
Dihydrothymine C5 H8 N2 O2 0.45 128.05863 129.06591 0.896 384528009.6 19 7
Cholic acid glucuronide C30 H48 O11 0.57 584.32 585.32723 7.52 373167561.3 10 1
Talarozole C21 H23 N5 S 4.13 377.16898 378.17625 6.516 360947590 28 7
N-[1-(Dihydroxyboryl)-2-phenylethyl]methioninamide C13 H21 B N2 O3 S 2.69 296.13739 297.14467 6.29 354537500.9 25 2
Benzylformamide C8 H9 N O 0.23 135.06845 136.07572 5.36 354410319.2 10 2
Adenosine 3'5'-cyclic monophosphate C10 H12 N5 O6 P 0.34 329.05263 330.05991 2.139 354177228.3 31 8
6,6a,9,10-Tetrahydro-2H,8H-[1,3]oxazino[3,2-a]pyrrolo[4,3,2-de]quinoline-2,3(4H)-dione C13 H12 N2 O3 0.64 244.08495 245.09223 5.253 353782529.4 23 2
(3E)-6-(2,5-Dihydroxy-4-methylphenyl)-5-hydroxy-3-hepten-2-one C14 H18 O4 0.54 250.12064 251.12792 7.677 352307710.1 9 2
2-{(E)-2-[3,5-Dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]vinyl}-5-hydroxyphenyl hexopyranosiduronic acid C25 H28 O10 3.65 488.17003 489.17731 6.792 346782720.7 26 3
1-(beta-D-ribofuranosyl)thymine C10 H14 N2 O6 0.59 258.08534 259.09262 0.954 340235835.6 22 4
Acadesine C9 H14 N4 O5 0.4 258.09652 259.1038 1.296 336868369.3 32 4
11H-Benzo[a]fluoren-11-ylacetic acid C19 H14 O2 -1.59 274.09894 275.10623 5.704 328484365.4 20 2
biotin C10 H16 N2 O3 S 0.5 244.08828 245.09556 3.551 324835405 27 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 0.97 412.21012 413.21739 7.757 319844337.1 10 1
Xanthine C5 H4 N4 O2 0.52 152.0335 153.04078 2.774 317241988.4 13 2
Methyl (3E)-5-[(1R,2R)-2-(2-methoxy-2-oxoethyl)-5-oxocyclopentyl]-3-pentenoate C14 H20 O5 0.64 268.13124 269.13852 7.678 317015839 8 1
Artesunate C19 H28 O8 1.12 384.17885 385.18613 6.713 316856050.6 16 3
MFCD00672388 C15 H20 N2 O2 0.69 260.15266 261.15993 6.092 315454051.5 17 3
streptobiosamine C13 H23 N O9 0.62 337.13749 338.14477 4.926 308668725.9 23 2
3-[(3-Hydroxydecanoyl)oxy]-4-(trimethylammonio)butanoate C17 H33 N O5 0.51 331.23604 332.24333 6.879 305099535.4 15 2
ISOFENPHOS C15 H24 N O4 P S 3 345.1174 346.12467 1.204 303914044 19 3
DAMGO C26 H35 N5 O6 -2.03 513.25769 514.26497 7.536 302226519.6 12 2
thymol sulfate C10 H14 O4 S 0.49 230.06139 231.06867 4.423 300235454.1 37 2
Oseltamivir C16 H28 N2 O4 0.68 312.20512 313.21239 7.776 297179351.3 12 1
7-Octene-3,5-diyn-1-ol C8 H8 O 0.24 120.05754 121.06482 1.56 290249263.3 33 3
(R)-curcumene C15 H22 0.56 202.17226 203.17954 7.817 289078205.8 10 1
dihydrobiopterin C9 H13 N5 O3 0.48 239.10195 240.10923 1.362 279910192.3 28 4
beta-Pyracin C8 H7 N O3 0.35 165.04265 166.04993 2.095 276712539.9 36 3
3-[(1R,2R)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl β-D-glucopyranosiduronic acid C21 H31 N O8 1.11 425.20544 426.21272 7.574 274823626.7 15 3
5-methyltryptamine C11 H14 N2 0.47 174.11578 175.12306 4.406 271822596.2 27 3
Proacaciberin C16 H25 N O10 0.96 391.14822 392.1555 6.551 269317321.7 20 3
perphenazine decanoate C31 H44 Cl N3 O2 S -0.88 557.28378 558.29106 7.134 268798010.6 27 11
4-Pyridoxic acid C8 H9 N O4 0.45 183.05324 184.06052 3.941 268517501 23 3
5-Hydroxyindole-3-acetic acid C10 H9 N O3 0.52 191.05834 192.06562 2.72 265290321.3 21 2
2-Acetamido-2-ethylbutanamide C8 H16 N2 O2 0.39 172.12125 173.12852 2.984 264420898 13 3
8-(Methylsulfinyl)octyl isothiocyanate C10 H19 N O S2 -3.16 233.09007 234.09735 3.882 260167664.5 16 2
Valclavam C14 H23 N3 O6 0.75 329.15893 330.16618 4.941 254343646.1 16 2
5-Allyl-3-methoxy-1,2-benzenediol C10 H12 O3 0.48 180.07873 181.08601 6.928 254220476.3 12 3
4-Methyl-5-thiazoleethanol C6 H9 N O S 0.56 143.04056 144.04784 4.871 253904216 19 3
5-methylthioribose C6 H12 O4 S 0.52 180.04572 181.05299 1.032 252845245.5 26 4
S-Adenosylhomocysteine C14 H20 N6 O5 S 0.79 384.12189 385.12917 1.43 247453515.8 31 3
N-[(2S,3R)-1,3-Dihydroxy-2-octadecanyl]tridecanamide C31 H63 N O3 0.34 497.48096 498.48824 9.524 244029281.4 18 5
1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline C25 H21 N3 O2 -4.06 395.16177 396.16905 6.644 243981288.2 11 2
NPYR C4 H8 N2 O 0.15 100.06368 101.07095 14.189 242960508.5 14 3
N-{1-[(2-Hydroxyethyl)amino]-1-oxo-2-propanyl}tetradecanamide C19 H38 N2 O3 0.87 342.28854 343.29582 8.087 237804621.8 17 3
TRILAURYLAMINE C36 H75 N 0.61 521.59027 522.59754 10.604 236158954.3 28 4
ixoroside C16 H24 O9 1.02 360.1424 361.14967 5.828 236046745.4 15 2
milenperone C22 H23 Cl F N3 O2 4.61 415.1482 416.15548 5.743 233875075 24 3
PYRIDOXAMINE C8 H12 N2 O2 0.52 168.08996 169.09724 3.177 231945992.3 13 4
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide C12 H18 N2 O3 0.85 238.13194 239.13922 6.67 227878354.7 19 2
2-Amino-4-(1H-imidazol-4-yl)-6-methyl-5,6,7,8-tetrahydro-3-quinolinecarbonitrile C14 H15 N5 -4.59 253.13158 254.13886 3.128 226070213 19 3
N6,N6,N6-Trimethyl-L-lysine C9 H20 N2 O2 1.14 188.15269 189.15997 0.837 224831834.8 25 4
N-3-oxo-pentanoyl-L-Homoserine lactone C9 H13 N O4 0.58 199.08457 200.09185 2.193 223588560.8 19 4
.alpha.-Chlorohydrin C3 H7 Cl O2 -4.69 110.01294 111.02022 14.207 221351524.5 15 3
Decanoylcarnitine C17 H33 N O4 0.55 315.24113 316.24841 7.611 219201793.1 10 2
Indole C8 H7 N 0.42 117.0579 118.06518 5.144 216937682 10 4
Ricinine C8 H8 N2 O2 0.37 164.05864 165.06591 2.647 216916047.9 37 5
3-[(3-Hydroxynonanoyl)oxy]-4-(trimethylammonio)butanoate C16 H31 N O5 0.69 317.22044 318.22772 5.828 214848997.6 13 2
N-Stearoyl-L-valine C23 H45 N O3 0.72 383.34022 406.32943 10.308 211474013 27 8
DE1625000 C7 H6 N2 O 0.51 134.04808 135.05536 4.594 210826200.4 22 2
Biopterin C9 H11 N5 O3 0.49 237.08631 238.09358 1.436 208247160.2 25 4
6-Methoxy-1H-indol-5-yl β-D-glucopyranosiduronic acid C15 H17 N O8 0.8 339.09569 340.10295 4.93 207752007.2 13 2
2,3,4,9-Tetrahydro-1H-β-carboline-3-carboxylic acid C12 H12 N2 O2 0.66 216.09002 217.0973 5.37 205392511.5 19 4
N-[(Benzyloxy)carbonyl]-D-phenylalanyl-N~6~-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-lysine C28 H37 N3 O7 0.26 527.26329 528.27057 8.357 204394123.1 24 7
Proglumide C18 H26 N2 O4 0.61 334.18946 335.19679 5.163 202837384.8 28 2
7,8-Dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene C20 H14 O3 -1.49 302.09385 303.10112 5.559 200212705 13 2
4-Fluoro-N-(4-fluorobenzoyl)-N-{2-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]ethyl}benzamide C28 H26 F2 N4 O3 -2.62 504.19597 505.20325 7.673 195860620.2 19 5
(6S,7S,9Z)-17-Carboxy-6-hydroxy-9-heptadecen-7-yl alpha-D-talopyranosiduronic acid C24 H42 O10 0.99 490.27828 491.28557 7.899 195080798.2 15 1
beta-Syringin C17 H24 O9 1.05 372.14242 373.1497 5.937 193733593 15 2
4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione C16 H23 N O6 0.6 325.15273 326.16001 4.682 192972571.3 20 2
PENICILLIC ACID C8 H10 O4 0.38 170.05797 171.06525 4.699 192172743.4 29 2
Xanthosine C10 H12 N4 O6 0.55 284.07584 285.08312 2.777 185726326.8 17 2
5-Methyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide C14 H13 N5 O2 -4.21 283.10573 284.11301 4.712 183974466.6 35 3
2-Amino-5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol C16 H18 N6 O -3.61 310.15309 311.16037 7.291 182136701.7 18 2
Formylkynurenine C11 H12 N2 O4 0.67 236.07986 237.08714 1.624 179559028 25 3
Proline C5 H9 N O2 0.36 115.06337 116.07065 5.704 179538345.5 24 6
3-[(3-Hydroxyundecanoyl)oxy]-4-(trimethylammonio)butanoate C18 H35 N O5 0.75 345.25178 346.25906 7.322 179374388.7 14 2
S-inosyl-L-homocysteine C14 H19 N5 O6 S 0.8 385.10591 386.11319 1.706 177880729 32 3
Bamifylline C20 H27 N5 O3 -2.45 385.21044 386.21772 6.364 175349087.1 16 4
20-hydroxy-leukotriene E4 C23 H37 N O6 S 1.17 455.23469 456.24197 6.613 167931896.5 12 4
3, 5-Tetradecadiencarnitine C21 H37 N O4 0.91 367.27259 368.27987 7.92 165641186.1 12 3
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one C14 H18 O5 1.2 266.11574 267.12302 6.744 163111068.1 11 4
(2R,3S)-3-(4,7-Nonadienoyl)-2-oxiranecarboxamide C12 H17 N O3 0.84 223.12103 224.12831 7.603 162484526.6 15 5
isodesmosine C24 H40 N5 O8 3.33 526.28944 527.29672 7.654 162401193.3 15 4
Militarinone A C26 H37 N O6 0.59 459.26236 460.26963 8.358 157840272.9 13 3
2-p-terphenylboronic acid C18 H15 B O2 0.44 274.11663 275.12391 1.418 154661426.8 16 2
metioprim C14 H18 N4 O2 S 0.53 306.11521 307.12249 2.321 153614272.6 32 4
FMNH2 C17 H23 N4 O9 P 4.9 458.12251 459.12979 5.611 151337401 25 2
2,6-Diisopropyl-4-(4',4',4'-trifluoro-3'-oxo-butyl)anisole oxime C17 H24 F3 N O2 -4.03 331.17458 332.18186 4.75 149075228.8 19 4
Pancratistatin C14 H15 N O8 0.68 325.07999 326.08725 4.531 148333098.9 17 5
H-DL-MET-DL-MET-OH C10 H20 N2 O3 S2 2.36 280.0922 281.09947 5.007 148085611.6 16 2
1-(3-Aminopropyl)-2-pyrrolidone C7 H14 N2 O 0.46 142.11068 143.11795 4.346 142324188.1 20 3
1-Cyclopentyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine C18 H21 N5 O2 -3.15 339.16846 340.17573 5.527 141673630.6 15 3
N-[(2S,3S,4R)-1,3,4-Trihydroxy-2-octadecanyl]nonadecanamide C37 H75 N O4 0 597.56961 598.57689 10.029 137536014.3 11 2
batelapine C16 H20 N6 -3.9 296.17379 297.18107 4.143 135612184.3 23 3
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-{3-[2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)ethyl]-3H-diaziren-3-yl}alanine C26 H30 N4 O6 -1.82 494.21564 495.22291 7.534 135581675.4 16 2
3,6-Dioxodecanoic acid C10 H16 O4 0.5 200.10496 201.11229 6.114 134449418 16 2
N-Acetylimidoquinone C8 H7 N O2 0.52 149.04776 150.05503 4.53 128233420.6 14 4
Trabodenoson C15 H20 N6 O6 -2.52 380.14347 381.15075 4.927 126749738.4 40 4
(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 1.95 532.23189 533.23916 4.162 123383820.1 26 2
Urothion C11 H11 N5 O3 S2 0.65 325.03054 326.03782 4.787 120954543.6 38 3
1-(1-Ethyl-1H-pyrrol-2-yl)ethanone C8 H11 N O 0.35 137.08411 138.09139 1.574 120495124.8 36 3
2,6-Diisopropyl-4-(4',4',4'-trifluoro-3'-oxo-butyl)anisole C17 H23 F3 O2 -4.31 316.16365 317.17093 5.774 119131890.7 21 2
2-Acetamido-4-O-[2-(carboxyamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose C15 H26 N2 O12 4.18 426.15035 427.15763 5.432 118262200.1 24 2
Folinic acid C20 H23 N7 O7 0.92 473.16633 474.17361 4.617 117353677.7 27 3
Miotine C12 H18 N2 O2 0.69 222.13698 223.14426 4.145 114937645.2 17 2
(2E)-9,10-Dihydroxy-2-decenoic acid C10 H18 O4 0.09 202.12053 203.12795 6.004 114799813.9 16 3
Ethamivan C12 H17 N O3 0.73 223.12101 224.12828 4.258 114412663.2 26 2
(6R)-5-Acetamido-3,5-dideoxy-6-[(1R,2R)-1,2-dihydroxy-3-(lactoyloxy)propyl]-alpha-L-threo-hex-2-ulopyranosonic acid C14 H23 N O11 4.44 381.1288 382.13608 4.194 112299481.9 25 3
5-(4-amino-1-cycloheptyl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluoro-phenol C18 H20 F N5 O 3.33 341.16633 342.1736 7.414 111740519.1 12 2
Ethephon C2 H6 Cl O3 P 4.46 143.97495 144.98223 14.195 108482011.2 13 2
Vorapaxar C29 H33 F N2 O4 -2.59 492.24116 493.24844 8.116 108308022.3 26 7
ser-phe C12 H16 N2 O4 0.89 252.11123 253.11851 4.369 101098228.8 36 17
4-(1-Carboxyethyl)-3-hydroxy-2-(3-methyl-2-buten-1-yl)phenyl hexopyranosiduronic acid C20 H26 O10 1.26 426.15313 427.16041 7.719 101066209.3 7 2
Formyl-5-hydroxykynurenamine C10 H12 N2 O3 0.62 208.08492 209.0922 3.837 100533438.3 10 3
(6-Formyl-2-pyridinyl)methyl methanesulfonate C8 H9 N O4 S 0.43 215.02532 216.0326 1.704 97626929.71 16 6
N-Acetylvanilalanine C12 H15 N O5 0.81 253.09523 254.1025 4.68 96577379.93 17 2
Selsun S Se -0.57 111.88853 112.89581 0.849 93650515.73 20 2
C8-HSL C12 H21 N O3 0.69 227.1523 228.15958 5.562 91712847.36 16 2
Val-Leu C11 H22 N2 O3 0.64 230.16319 231.17047 4.722 91255598.25 37 21
MFCD00272697 C12 H16 N2 O5 S 0.7 300.0782 301.08548 5.787 91122759.66 25 4
2-Hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl β-D-glucopyranosiduronic acid C15 H21 N O9 0.84 359.12193 360.12921 5.468 86608866.64 40 30
Leu-Leu C12 H24 N2 O3 0.64 244.17885 245.18612 5.593 85496589.37 36 14
Dambonitol C8 H16 O6 0.45 208.09478 231.08398 4.009 84775602.46 26 2
(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate C10 H18 N2 O2 0.68 198.13696 199.14424 4.864 84598778.16 11 3
Glucozaluzanin C C21 H28 O8 1.29 408.17894 409.18622 6.027 83174557.61 18 2
Decuroside III C26 H34 O14 -4.33 570.19239 571.19967 3.776 82877545.41 22 6
ISOCROMADURINE C16 H23 N O5 0.65 309.15782 310.1651 5.431 82473144.5 19 3
5-{[(3-Chlorophenyl)amino]methyl}-N-{3-cyclohexyl-1-[(2-methoxyethyl)amino]-1-oxo-2-propanyl}-2-thiophenecarboxamide C24 H32 Cl N3 O3 S -0.43 477.18509 478.19236 6.67 81630231.08 17 2
N-[(2S,3S,4R)-1,3,4-Trihydroxy-2-octadecanyl]heptadecanamide C35 H71 N O4 -0.05 569.53828 570.54556 9.747 80311217.99 17 3
kuwanon C C25 H26 O6 -0.58 422.17269 423.18001 5.582 79196814.96 32 2
(2R)-2-(Decanoyloxy)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)propyl decanoate C26 H51 O10 P -2.36 554.32067 555.32795 7.545 70325611.04 12 4
terizidone C14 H14 N4 O4 -3.72 302.10038 303.10766 4.926 69900418.51 22 2
O-pentadecanoylcarnitine C22 H43 N O4 0.74 385.31949 386.32677 8.665 68619413.04 10 3
Miraxanthin-V C17 H18 N2 O6 0.89 346.11679 347.12407 5.701 65976974.15 22 3
pro-phe C14 H18 N2 O3 0.7 262.13193 263.1392 4.121 64121322.5 23 3
Zizybeoside II C25 H38 O16 -1.86 594.21488 595.22217 3.106 63898099.25 16 5
montirelin C17 H24 N6 O4 S -2.2 408.15707 409.16436 5.257 63321000.39 21 2
N-[(2S,3S,4R)-1,3,4-Trihydroxy-2-octadecanyl]henicosanamide C39 H79 N O4 -0.2 625.60079 626.60806 10.396 60853532.89 6 2
Lithospermoside C14 H19 N O8 0.79 329.11133 330.1186 5.843 57533819.83 16 2
Pentadecanoyl Ethanolamide C17 H35 N O2 0.82 285.26701 286.27429 8.237 55758257.02 38 11
N-{(3R)-15-Methyl-3-[(12-methyltridecyl)oxy]hexadecanoyl}glycine C33 H65 N O4 0.79 539.49179 540.49906 9.872 48834636.17 26 6
3-indole carboxylic acid glucuronide C15 H15 N O8 0.89 337.08007 338.08732 6.121 48211557.05 21 3
5-(2-Carboxyethyl)-2-hydroxyphenyl beta-D-glucopyranosiduronic acid C15 H18 O10 0.84 358.0903 359.09757 4.227 46161587.7 8 3
L-α-PALMITIN C19 H38 O4 0.73 330.27725 353.26649 9.966 46082973.62 18 5
N-[(2S,3R,4E,6R)-1,3,6-Trihydroxy-4-octadecen-2-yl]heptadecanamide C35 H69 N O4 0.57 567.52298 568.53026 10.169 45177424.49 23 4
2-Amino-1,3,4-octadecanetriol C18 H39 N O3 0.74 317.29323 318.30051 8.139 43282843.3 37 9
β-D-3-Ribofuranosyluric acid C10 H12 N4 O7 0.52 300.07075 301.07803 3.707 42904027.26 9 3
O-(17-carboxyheptadecanoyl)carnitine C25 H47 N O6 1.06 457.34082 458.3481 8.492 42211656.5 9 2
Arachidoyl Ethanolamide C22 H45 N O2 0.98 355.34538 356.35265 8.514 41935658.72 32 7
Cedefingol C20 H41 N O3 0.66 343.30887 344.31615 8.54 39321766.99 15 4
Nitrendipine C18 H20 N2 O6 0.96 360.13248 361.13976 6.327 37791112.66 18 2
3-[(3-Hydroxytridecanoyl)oxy]-4-(trimethylammonio)butanoate C20 H39 N O5 1.1 373.28323 374.29051 8.358 36180125.11 29 11
O-heptadecanoylcarnitine C24 H47 N O4 1.01 413.35093 414.3582 8.96 26402427.63 10 3
5-Bromotryptophan C11 H11 Br N2 O2 0.71 282.00059 283.00787 6.421 21436594.29 15 3
Theogallin C14 H16 O10 0.69 344.07459 345.08183 4.511 19247952.85 22 9
METABOLITES_END
#END