#METABOLOMICS WORKBENCH Havefars_20240906_033017 DATATRACK_ID:5175 STUDY_ID:ST003622 ANALYSIS_ID:AN005952 PROJECT_ID:PR002238 VERSION 1 CREATED_ON December 12, 2024, 9:21 am #PROJECT PR:PROJECT_TITLE A multi-omic census reveals obesity-associated microRNA miR-let-7 as novel PR:PROJECT_TITLE instigator of adipose mitochondrial dysfunction and of intergenerational PR:PROJECT_TITLE metabolic decline. PR:PROJECT_SUMMARY We here describe that obesity and weight loss in male mice causes reversible PR:PROJECT_SUMMARY abnormalities in glucose and lipid metabolism, serum metabolomes, and white PR:PROJECT_SUMMARY adipose tissue alongside reversible reductions in activity of genes controlling PR:PROJECT_SUMMARY mitochondrial energy dissipation. When mating obese male mice with lean females, PR:PROJECT_SUMMARY we observed concordant reductions in mitochondrial gene expression and PR:PROJECT_SUMMARY translation in offspring that resemble those observed in the paternal (F0) PR:PROJECT_SUMMARY generation. When mapping miRNA responses across somatic and gametic cell types PR:PROJECT_SUMMARY and generations, we found that obesity and weight loss reversible affected miRNA PR:PROJECT_SUMMARY abundance, and observed miR-let7 isoforms induced in obese adipose tissues of F0 PR:PROJECT_SUMMARY and offspring (F1) generations, as well as in sperm of obese F0 mice. PR:PROJECT_SUMMARY Mechanistically, when overexpressing miR-let-7 in adipocytes, we found it to PR:PROJECT_SUMMARY silence DICER1, a cellular rheostat required for adipose tissue adaptation in PR:PROJECT_SUMMARY obesity as evidenced by functional deficiency in mitochondrial functioon PR:PROJECT_SUMMARY following DICER1 loss. Delivery of miR-let-7 into oocytes elicited glucose PR:PROJECT_SUMMARY intolerance and impairments in adipose mitochondrial gene expression in mice PR:PROJECT_SUMMARY sired from miRNA-injected embryos, phenocopying aspects of paternal obesity. PR:PROJECT_SUMMARY When performing single-cell RNA-Seq of embryos, we found that miR-let7 impaired PR:PROJECT_SUMMARY mitochondrial gene expression, suggesting altered energy metabolism following PR:PROJECT_SUMMARY sperm-mediated changes in zygotic miRNAs. When studying miRNA alterations in PR:PROJECT_SUMMARY human semen, we lifestyle-induced weight loss to downregulate MIR-LET-7 in human PR:PROJECT_SUMMARY subjects, suggesting similar roles for human MIR-LET-7 in gametic epigenomes and PR:PROJECT_SUMMARY embryogenesis. PR:INSTITUTE University of Southern Denmark PR:DEPARTMENT Department of Biochemistry and Molecular Biology PR:LAST_NAME Kornfeld PR:FIRST_NAME Jan-Wilhelm PR:ADDRESS University of Southern Denmark (SDU), Campusvej 55, 5230 Odense M, Denmark PR:EMAIL janwilhelmkornfeld@bmb.sdu.dk PR:PHONE +4565503904 #STUDY ST:STUDY_TITLE A multi-omic census reveals obesity-associated microRNA miR-let-7 as novel ST:STUDY_TITLE instigator of adipose mitochondrial dysfunction and of intergenerational ST:STUDY_TITLE metabolic decline. ST:STUDY_SUMMARY We here describe that obesity and weight loss in male mice causes reversible ST:STUDY_SUMMARY abnormalities in glucose and lipid metabolism, serum metabolomes, and white ST:STUDY_SUMMARY adipose tissue alongside reversible reductions in activity of genes controlling ST:STUDY_SUMMARY mitochondrial energy dissipation. When mating obese male mice with lean females, ST:STUDY_SUMMARY we observed concordant reductions in mitochondrial gene expression and ST:STUDY_SUMMARY translation in offspring that resemble those observed in the paternal (F0) ST:STUDY_SUMMARY generation. When mapping miRNA responses across somatic and gametic cell types ST:STUDY_SUMMARY and generations, we found that obesity and weight loss reversible affected miRNA ST:STUDY_SUMMARY abundance, and observed miR-let7 isoforms induced in obese adipose tissues of F0 ST:STUDY_SUMMARY and offspring (F1) generations, as well as in sperm of obese F0 mice. ST:STUDY_SUMMARY Mechanistically, when overexpressing miR-let-7 in adipocytes, we found it to ST:STUDY_SUMMARY silence DICER1, a cellular rheostat required for adipose tissue adaptation in ST:STUDY_SUMMARY obesity as evidenced by functional deficiency in mitochondrial functioon ST:STUDY_SUMMARY following DICER1 loss. Delivery of miR-let-7 into oocytes elicited glucose ST:STUDY_SUMMARY intolerance and impairments in adipose mitochondrial gene expression in mice ST:STUDY_SUMMARY sired from miRNA-injected embryos, phenocopying aspects of paternal obesity. ST:STUDY_SUMMARY When performing single-cell RNA-Seq of embryos, we found that miR-let7 impaired ST:STUDY_SUMMARY mitochondrial gene expression, suggesting altered energy metabolism following ST:STUDY_SUMMARY sperm-mediated changes in zygotic miRNAs. When studying miRNA alterations in ST:STUDY_SUMMARY human semen, we lifestyle-induced weight loss to downregulate MIR-LET-7 in human ST:STUDY_SUMMARY subjects, suggesting similar roles for human MIR-LET-7 in gametic epigenomes and ST:STUDY_SUMMARY embryogenesis. ST:INSTITUTE University of Southern Denmark ST:LAST_NAME Kornfeld ST:FIRST_NAME Jan-Wilhelm ST:ADDRESS University of Southern Denmark (SDU), Campusvej 55, 5230 Odense M, Denmark ST:EMAIL janwilhelmkornfeld@bmb.sdu.dk ST:PHONE +4565503904 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 Blank01 IEI_Blank01 Sample source:Blank | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_Blank01.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_Blank01.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_Blank01.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_Blank01.mzML SUBJECT_SAMPLE_FACTORS Blank02 IEI_Blank02 Sample source:Blank | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_Blank02.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_Blank02.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_Blank02.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_Blank02.mzML SUBJECT_SAMPLE_FACTORS Blank03 IEI_Blank03 Sample source:Blank | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_Blank03.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_Blank03.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_Blank03.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_Blank03.mzML SUBJECT_SAMPLE_FACTORS HFD01 IEI_HFD01 Sample source:Serum | Diet:HFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_HFD01.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_HFD01.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_HFD01.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_HFD01.mzML SUBJECT_SAMPLE_FACTORS HFD02 IEI_HFD02 Sample source:Serum | Diet:HFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_HFD02.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_HFD02.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_HFD02.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_HFD02.mzML SUBJECT_SAMPLE_FACTORS HFD03 IEI_HFD03 Sample source:Serum | Diet:HFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_HFD03.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_HFD03.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_HFD03.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_HFD03.mzML SUBJECT_SAMPLE_FACTORS HFD04 IEI_HFD04 Sample source:Serum | Diet:HFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_HFD04.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_HFD04.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_HFD04.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_HFD04.mzML SUBJECT_SAMPLE_FACTORS HFD05 IEI_HFD05 Sample source:Serum | Diet:HFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_HFD05.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_HFD05.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_HFD05.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_HFD05.mzML SUBJECT_SAMPLE_FACTORS HFD06 IEI_HFD06 Sample source:Serum | Diet:HFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_HFD06.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_HFD06.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_HFD06.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_HFD06.mzML SUBJECT_SAMPLE_FACTORS LFD01 IEI_LFD01 Sample source:Serum | Diet:LFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_LFD01.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_LFD01.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_LFD01.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_LFD01.mzML SUBJECT_SAMPLE_FACTORS LFD02 IEI_LFD02 Sample source:Serum | Diet:LFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_LFD02.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_LFD02.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_LFD02.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_LFD02.mzML SUBJECT_SAMPLE_FACTORS LFD03 IEI_LFD03 Sample source:Serum | Diet:LFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_LFD03.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_LFD03.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_LFD03.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_LFD03.mzML SUBJECT_SAMPLE_FACTORS LFD04 IEI_LFD04 Sample source:Serum | Diet:LFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_LFD04.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_LFD04.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_LFD04.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_LFD04.mzML SUBJECT_SAMPLE_FACTORS LFD05 IEI_LFD05 Sample source:Serum | Diet:LFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_LFD05.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_LFD05.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_LFD05.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_LFD05.mzML SUBJECT_SAMPLE_FACTORS LFD06 IEI_LFD06 Sample source:Serum | Diet:LFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_LFD06.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_LFD06.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_LFD06.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_LFD06.mzML SUBJECT_SAMPLE_FACTORS QC01 IEI_QC01 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC01.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC01.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_QC01.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_QC01.mzML SUBJECT_SAMPLE_FACTORS QC02 IEI_QC02 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC02.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC02.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_QC02.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_QC02.mzML SUBJECT_SAMPLE_FACTORS QC03 IEI_QC03 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC03.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC03.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_QC03.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_QC03.mzML SUBJECT_SAMPLE_FACTORS QC04 IEI_QC04 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC04.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC04.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_QC04.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_QC04.mzML SUBJECT_SAMPLE_FACTORS QC05 IEI_QC05 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC05.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC05.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_QC05.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_QC05.mzML SUBJECT_SAMPLE_FACTORS QC06 IEI_QC06 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC06.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC06.mzML; RAW_FILE_NAME_METABOPOS=-; RAW_FILE_NAME_METABONEG=- SUBJECT_SAMPLE_FACTORS QC07 IEI_QC07 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC07.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC07.mzML; RAW_FILE_NAME_METABOPOS=-; RAW_FILE_NAME_METABONEG=- SUBJECT_SAMPLE_FACTORS QC08 IEI_QC08 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC08.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC08.mzML; RAW_FILE_NAME_METABOPOS=-; RAW_FILE_NAME_METABONEG=- SUBJECT_SAMPLE_FACTORS QC09 IEI_REV01 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV01.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV01.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV01.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV01.mzML SUBJECT_SAMPLE_FACTORS REV02 IEI_REV02 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV02.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV02.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV02.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV02.mzML SUBJECT_SAMPLE_FACTORS REV03 IEI_REV03 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV03.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV03.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV03.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV03.mzML SUBJECT_SAMPLE_FACTORS REV04 IEI_REV04 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV04.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV04.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV04.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV04.mzML SUBJECT_SAMPLE_FACTORS REV05 IEI_REV05 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV05.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV05.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV05.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV05.mzML SUBJECT_SAMPLE_FACTORS REV06 IEI_REV06 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV06.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV06.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV06.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV06.mzML SUBJECT_SAMPLE_FACTORS REV07 IEI_REV07 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV07.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV07.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV07.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV07.mzML SUBJECT_SAMPLE_FACTORS MSMS01 IEI_MSMS01 Sample source:Serum | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_MSMS01.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_MSMS01.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_MSMS01.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_MSMS01.mzML SUBJECT_SAMPLE_FACTORS MSMS02 IEI_MSMS02 Sample source:Serum | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_MSMS02.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_MSMS02.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_MSMS02.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_MSMS02.mzML SUBJECT_SAMPLE_FACTORS MSMS03 IEI_MSMS03 Sample source:Serum | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_MSMS03.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_MSMS03.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_MSMS03.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_MSMS03.mzML SUBJECT_SAMPLE_FACTORS MSMS04 IEI_MSMS04 Sample source:Serum | Diet:- RAW_FILE_NAME_LIPIDPOS=-; RAW_FILE_NAME_LIPIDNEG=-; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_MSMS04.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_MSMS04.mzML #COLLECTION CO:COLLECTION_SUMMARY For serum collection, Blood collected by the cardiac puncture was centrifuged at CO:COLLECTION_SUMMARY 2,000 g for 15 min CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY All animal experiments were approved by the Ministry of Environment and TR:TREATMENT_SUMMARY Agriculture Denmark (Miljø- og Fødevarestyrelsen), the license no. TR:TREATMENT_SUMMARY 2018-15-0201-01544. All mice were housed under a 12-h light/ 12-h dark cycle in TR:TREATMENT_SUMMARY a temperature and humidity-controlled facility and had ad libitum access to TR:TREATMENT_SUMMARY diets and drinking water. 4-week-old C57BL/6J male mice (Janvier Labs) were fed TR:TREATMENT_SUMMARY with a chow diet (NIH-31, Zeigler Brothers Inc., 8% calories from fat) for 2 TR:TREATMENT_SUMMARY weeks of acclimatization and then were fed with either a low-fat diet (LFD, TR:TREATMENT_SUMMARY D12450J, 10% kcal from fat, Research Diet) or a high-fat diet (HFD, D12492, 60% TR:TREATMENT_SUMMARY kcal from fat, Research Diet) for 9 weeks. After 9 weeks of feeding, half of TR:TREATMENT_SUMMARY HFD-fed mice were randomly assigned to the diet regression group which was given TR:TREATMENT_SUMMARY LFD (REV) group. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100 µL of serum was mixed with 1000 µL of a 2:1 chloroform/methanol solution SP:SAMPLEPREP_SUMMARY and 200 µL of water. Four blank samples, each containing 100 µL of water, were SP:SAMPLEPREP_SUMMARY processed in parallel. The mixtures were shaken at 1000 rpm for 30 minutes at SP:SAMPLEPREP_SUMMARY 4°C, followed by centrifugation at 16,000g for 10 minutes at 4°C to separate SP:SAMPLEPREP_SUMMARY the phases. The aqueous phase was re-extracted with 350 µL of an 86:14:1 SP:SAMPLEPREP_SUMMARY chloroform/methanol/water solution. The organic phase from this re-extraction SP:SAMPLEPREP_SUMMARY was combined with the corresponding organic phase from the initial extraction. SP:SAMPLEPREP_SUMMARY Aqueous fraction was dried using SpeedVac, while the organic phase was dried SP:SAMPLEPREP_SUMMARY under a stream of nitrogen. For subsequent analysis, the dried aqueous fractions SP:SAMPLEPREP_SUMMARY were reconstituted in 30 µL of 1% formic acid for metabolomics. The organic SP:SAMPLEPREP_SUMMARY phase was reconstituted in 30 µL of lipidomics solvent A (5:1:4 SP:SAMPLEPREP_SUMMARY isopropanol/methanol/water with 5 mM ammonium acetate and 0.1% acetic acid). A SP:SAMPLEPREP_SUMMARY pooled quality control (QC) sample was prepared for each analytical setup by SP:SAMPLEPREP_SUMMARY combining 5 µL from each sample, excluding blanks #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolomics CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 CH:COLUMN_NAME Agilent ZORBAX Eclipse Plus C18 (50 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 3% B from 0 to 1.5 min, 3-40% B from 1.5 to 4.5 min, 40-95% B from 4.5 to 7.5 CH:FLOW_GRADIENT min, 95% B from 7.5 to 10.1 min, and 95-3% B from 10.1 to 10.5 min, followed by CH:FLOW_GRADIENT a 3.5-minute equilibration CH:FLOW_RATE 400 uL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Metabolomics: Data were acquired in MS-only mode, while MS/MS spectra were MS:MS_COMMENTS obtained exclusively from a pooled sample for annotation. Scan range: 50-1050 MS:MS_COMMENTS CID energy: 20V and 40V All data was converted. mzML format using ProteoWizard. MS:MS_COMMENTS Metabolomics data was processed in MzMine (v2.59) utilizing modules such as ADAP MS:MS_COMMENTS chromatogram builder and deconvolution. Compounds were annotated at Metabolomics MS:MS_COMMENTS Standards Initiative (MSI) levels 3 using the libraries of National Institute of MS:MS_COMMENTS Standards and Technology 2017 (NIST17) and MassBank of North America (MoNa). MS:MS_COMMENTS Features with signals less than 5 times those in blanks or missing in more than MS:MS_COMMENTS 20% of QC samples were removed and signals were QC corrected #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples IEI_Blank01 IEI_Blank02 IEI_Blank03 IEI_HFD01 IEI_HFD02 IEI_HFD03 IEI_HFD04 IEI_HFD05 IEI_HFD06 IEI_LFD01 IEI_LFD02 IEI_LFD03 IEI_LFD04 IEI_LFD05 IEI_LFD06 IEI_QC01 IEI_QC02 IEI_QC03 IEI_QC04 IEI_QC05 IEI_REV01 IEI_REV02 IEI_REV03 IEI_REV04 IEI_REV05 IEI_REV06 IEI_REV07 Factors Sample source:Blank | Diet:- Sample source:Blank | Diet:- Sample source:Blank | Diet:- Sample source:Serum | Diet:HFD Sample source:Serum | Diet:HFD Sample source:Serum | Diet:HFD Sample source:Serum | Diet:HFD Sample source:Serum | Diet:HFD Sample source:Serum | Diet:HFD Sample source:Serum | Diet:LFD Sample source:Serum | Diet:LFD Sample source:Serum | Diet:LFD Sample source:Serum | Diet:LFD Sample source:Serum | Diet:LFD Sample source:Serum | Diet:LFD Sample source:QC | Diet:- Sample source:QC | Diet:- Sample source:QC | Diet:- Sample source:QC | Diet:- Sample source:QC | Diet:- Sample source:Serum | Diet:REV Sample source:Serum | Diet:REV Sample source:Serum | Diet:REV Sample source:Serum | Diet:REV Sample source:Serum | Diet:REV Sample source:Serum | Diet:REV Sample source:Serum | Diet:REV Xylometazoline 0 10332.94522 0 0 0 0 0 12558.68575 0 0 0 10772.57824 0 0 10877.04328 13665.72322 14059.07415 0 0 0 0 16011.44629 0 17039.2144 0 0 0 Xanthosine 5'-phosphate 0 0 0 0 0 20708.92981 0 0 0 19483.75379 27788.89873 12134.62481 17178.74809 0 17935.88329 21013.0832 20562.43576 0 18317.22356 0 0 24948.63866 21968.88 21928.00117 22259.52363 18120.35176 0 Volkenin 0 0 0 0 10907.36298 14627.13819 12652.03498 18772.67782 17277.29093 26942.68011 23934.34485 27796.79336 26703.5137 24312.0051 25841.25537 18851.01765 19221.18198 18980.32226 19870.50657 19241.38847 22185.95448 19954.69965 17665.69501 14367.23566 0 15478.70812 18276.94165 Versiconal 0 0 0 314881.5004 263034.6788 599418.4686 654057.8335 565351.2609 466759.7861 564610.8475 792967.6274 737356.5165 629041.005 650017.6495 736850.3661 797086.9303 785228.7542 582827.5584 569359.0005 551045.0268 653179.7675 686112.4223 587198.9564 603996.8216 648546.224 655417.5696 440806.9438 Verruculotoxin 16379.86613 18194.73589 19272.8349 38610.26416 42133.66947 35005.43882 39788.45072 44485.27403 40060.04926 50442.91854 50334.86932 56824.36882 47369.34162 49351.74392 43120.92306 46689.78176 48007.64152 45366.46 43762.10782 43591.10862 41040.22963 46791.53273 44112.22084 38799.47089 37108.63021 37185.39907 36970.60936 Verapamil 0 0 0 36555.49537 113222.69 31993.99044 66307.76109 21747.99087 23165.86523 0 0 0 12523.04704 0 0 22126.96579 21416.88604 22831.9775 22010.54848 23404.50647 18647.12746 0 29111.08683 0 60417.55178 0 18091.45806 Uridine 0 0 0 61310.17305 66587.42723 52660.35185 57692.96171 56691.91976 41532.80031 59014.22768 51839.25875 46674.70239 65356.44965 54532.30152 47786.13846 52264.46789 52794.43301 53487.28736 52599.81474 51252.62866 55755.91113 56157.09451 54233.62991 51577.03478 58490.01648 50842.243 49025.85629 UDP-4-dehydro-6-deoxy-D-glucose 0 0 0 37791.9512 36847.16059 40775.51984 43826.90559 49840.22214 20526.01122 36172.57961 53403.0658 43023.40279 48092.9495 40604.1528 42824.77751 43195.48461 41050.07495 39658.88311 36959.35815 36556.44865 57468.40165 36578.74567 40477.18047 0 28991.73851 0 35499.96639 Tutin 0 0 0 38242.73031 43786.77261 34880.25329 34873.69436 31304.75241 40533.09052 40904.97704 32447.38629 47907.77925 43720.04091 29583.31745 27956.9005 33558.52388 33322.0409 33646.86879 34507.37878 33676.03359 23719.2476 26090.98993 26947.69369 21914.38569 38837.20826 31726.76076 24715.99793 Tussilagine 0 0 0 79137.57016 77373.63638 67422.91378 68551.44331 77195.88593 54966.72875 30526.26628 34915.40839 38872.95972 33970.48975 38060.32431 37892.24745 52982.66705 52242.33785 53732.37237 50733.03662 52376.46731 45159.56747 46379.71545 71456.06651 34188.72047 72493.92536 44552.64663 51959.83978 Tropisetron 0 0 0 17149.93024 17920.52015 0 15290.86091 18700.21511 0 14231.05703 18076.5321 20385.34891 19345.46194 11760.34594 16748.24783 15557.46285 16260.86966 14244.8997 13523.50635 13848.91096 15732.91105 17293.83981 0 17773.96219 16310.6823 14838.05021 14716.29897 Tris(2-chloroethyl)phosphate 12780.90185 13931.79719 13632.26047 12449.00755 12532.05702 13224.39337 12822.27601 13588.89919 12328.90069 12581.31317 12605.90246 13115.71929 12551.30258 12469.29012 13773.70565 13571.73752 12957.87357 13332.69853 12282.66724 12654.83306 12809.69576 14141.73322 13062.83243 13155.38871 12229.01122 12878.0853 12357.13129 Triphenylethylene 0 0 0 0 0 0 11016.27422 12461.38173 10615.88327 17778.01756 21636.10778 21446.82997 24986.63118 0 14048.64961 0 0 13791.59986 14225.02004 0 0 12292.90655 0 12716.76711 0 11483.25559 11922.67747 Trimethoprim 0 0 0 29877.93206 94041.33707 15701.12706 22639.8778 0 11702.31295 0 0 0 0 10938.34509 0 16068.87994 15632.50466 15666.06379 14667.76412 15060.67531 0 0 0 10820.90946 27992.49242 11004.94281 0 Trimetaphosphoric acid 0 0 0 0 0 4163.679004 0 6866.77616 0 8924.480992 0 0 5727.847684 0 0 0 5607.508254 9531.138535 5231.207903 0 0 0 11199.08681 6021.501471 6176.727402 7818.30469 0 Triclosan 0 0 0 66825.05082 61017.63239 0 37900.04272 38357.17977 48222.59441 35763.57809 33668.87365 30012.15474 34656.70899 0 0 27136.60224 31246.65264 36178.02748 37306.62207 38806.92599 29155.01948 32422.46863 0 0 42125.7756 38386.79546 35707.19077 Trichodermin 34065.28499 38674.84886 39699.78629 0 0 34219.58477 0 42180.06227 0 32844.61478 0 40065.51988 30333.81209 32524.23202 35075.02232 35804.74387 38783.72626 31035.62244 0 35524.47831 31773.45656 40193.14936 0 38041.40589 30869.37618 0 33957.70255 Trichloroethanol 103366.458 105032.0064 0 130305.5229 126558.077 128584.0155 136227.1106 141366.1349 131812.0501 130384.7687 128502.6137 136983.7834 133505.3697 134372.3741 126394.5639 138033.3567 126830.8094 128607.0013 133717.9888 130080.2322 134609.7956 131292.1013 131158.9756 139802.6529 127370.0186 128566.9251 141602.0328 Triadimefon 0 0 0 18133.12776 0 22839.30716 21891.05775 29106.83839 27371.47987 30915.89714 32044.77047 34418.56808 28026.15718 22580.98774 24890.3142 26008.74052 27512.56564 24673.32193 24353.28308 24153.34849 29277.43058 26216.88832 22040.17507 17445.82763 21031.89596 23976.80329 21112.18733 Traumatic acid 0 0 0 100879.3622 272635.5248 78329.48059 104919.5202 25900.78121 29142.48195 0 0 0 0 22688.63489 0 40652.08 34896.34814 42718.46618 0 42208.62595 0 26476.09924 0 20170.65002 85889.58806 30440.96781 25866.59005 trans-Cinnamoyl beta-D-glucoside 0 0 0 45625.12198 46423.73991 28557.19883 26835.19614 41327.90446 70716.9606 52216.99749 42642.37975 62013.95083 35004.79422 31736.8156 35337.36191 40566.78926 39985.31175 39464.52477 39027.90761 39243.65313 23766.90705 35146.07009 27678.29342 22380.87385 39571.77084 34043.60982 29139.22747 Tolylfluanid 10106.3406 10473.4472 10693.02702 9729.979332 8958.613702 9034.019001 9639.147985 11521.16021 10919.41062 10538.84269 11405.90051 11829.82636 8678.171019 9374.714778 11187.30809 11479.59451 11306.89958 11064.83959 9142.197831 9227.319486 10035.22633 10987.46164 10417.07951 12304.60913 10192.53897 12046.12221 9163.560469 Thymidine 0 0 0 42661.56893 41556.95682 30106.0945 27297.89448 23025.53383 23793.20724 24041.03029 24155.3837 21627.92741 20229.43188 31151.40879 32658.38797 28177.16008 26741.9134 28828.48036 27003.25219 27776.89723 23031.44179 31227.61001 26931.7171 29967.56311 25882.1234 30624.71583 21325.89276 Thiophanate-methyl 0 0 0 31460.51162 36437.23425 21567.83262 42474.95559 28558.20873 23502.55994 27056.48461 29983.33906 35848.46713 33408.16135 31584.88507 35718.52328 24269.13376 27638.43984 30020.25422 31113.09006 32396.1938 31131.59214 24361.10428 34566.84668 17440.16786 28452.78765 21300.55511 31780.01573 Thiometon 19472.63712 24299.36748 25562.06269 22001.26262 20107.44286 22281.39205 21624.72874 24927.27486 22647.1635 21711.91833 28153.20979 25999.98097 18372.5781 19534.18124 27400.8455 24571.69448 26221.52344 26611.13629 20217.09165 19515.14105 24956.36747 25598.19343 23908.80757 26354.45734 21838.89996 27707.94747 19397.10235 Thicyofen 43007.48994 44726.81098 46709.18208 52581.61759 52537.51797 52525.86855 52148.12663 51684.25579 50828.7056 50872.71301 51736.46758 49747.71531 50580.12387 53456.54636 50574.62249 51110.70073 53942.58017 51676.95757 53378.70622 53655.86326 52477.13984 49540.06618 52566.87124 53382.81665 54636.23114 52428.1953 49841.55594 Thiadiazin 9171.403625 9201.603338 11156.7615 8505.732829 9068.818533 9581.221742 9818.395675 10285.24018 8912.052279 9439.666963 9190.198872 9461.12068 8352.480708 8338.377439 9106.309924 9991.465512 7571.134748 9109.650924 8742.144615 9000.377267 10306.0549 8664.81827 9510.772175 9021.046864 9071.922637 8506.975332 9383.180222 Tetraneurin A 0 0 0 66192.04485 55029.78151 37005.19947 59334.70579 41933.40147 39395.42049 119315.0536 101360.3909 70930.81549 61418.98695 76511.68899 74045.75951 56545.2873 60914.42245 51903.91036 53669.25768 54577.22627 53259.24303 66485.59851 61902.14274 52649.17646 80457.35431 40867.13347 68626.31435 Tetrahydroharmine 23081.4669 27585.36042 26926.46089 40338.02466 48823.0131 44492.63333 43028.59154 45008.62736 43914.74433 39888.64434 40178.80563 40430.35846 42096.89178 40212.83286 43072.65212 46259.21583 45497.55863 44276.015 45013.86732 47379.67865 42952.61121 44116.14093 42848.23363 44818.71478 44213.30551 38736.8622 41102.4615 Tetrabenazine 0 0 0 0 0 13497.34792 8560.230068 9396.781014 0 49229.48903 23157.65067 32931.75529 17722.43928 9007.101894 22180.72002 15464.11745 15998.21238 16221.71627 16013.11397 15792.56763 18672.56658 20180.49569 9966.46967 14201.62661 10432.26508 17601.08711 20577.55642 Tegafur 0 0 0 10611.23355 12161.73861 0 9926.024651 0 0 10353.24191 10422.8599 12003.96817 13410.3137 0 0 0 0 10055.89858 0 0 0 0 0 0 11446.5884 0 0 Tauropine 0 0 0 29548.36921 34405.55904 30922.31773 35968.64048 31012.13694 36056.41916 28971.4515 31175.65205 29107.64657 29136.75251 35600.24942 32820.45252 30121.18442 31520.41726 32001.08088 28933.40998 34614.756 25350.17892 29619.16169 29923.10915 36470.10946 29121.82835 33649.11211 29984.57608 Taurodeoxycholate 0 0 0 0 0 0 0 37955.45662 25568.25031 39095.95543 45490.74561 0 0 0 25257.57037 26288.49308 24403.5522 23876.16939 23303.13687 25322.82481 0 0 126820.62 0 0 0 0 Taurocholate 0 0 0 232910.8347 176091.8218 132168.7432 139127.3581 141059.9949 77104.14397 87089.69095 67068.15717 26315.10937 77128.29753 25310.17178 106463.9665 123248.981 123966.1729 117732.4295 121540.5681 123107.731 53136.87397 39269.78231 755656.6109 0 130534.2924 0 66363.87557 Taurine 0 0 0 52634.68832 58206.93633 59953.085 64512.68853 61016.99787 50943.90827 62118.47655 59443.77864 62561.7137 64507.99956 54860.8667 71854.73803 54832.60015 62549.77489 60319.46874 60824.6384 62517.04793 68268.45615 58162.65864 68988.97059 45155.46922 53921.90671 40808.2627 66182.62718 Suprofen 0 0 0 0 0 0 5551.719642 0 0 7905.256191 0 8041.894953 0 4869.75734 0 0 5986.219276 0 5521.884227 0 0 8169.076591 0 0 0 0 0 Sulochrin 20636.17452 30570.74351 27300.63051 26030.92451 29833.66504 27584.2987 23381.3295 26871.17246 40120.09849 31646.64974 25775.89287 30070.13279 24703.16846 36547.33451 27760.80048 26895.26216 26157.45241 27356.03942 36387.7258 25318.32773 25101.61678 26144.03455 29146.88748 27383.28094 30904.49925 28020.37824 27946.6052 Sulindac 0 0 0 269354.5982 299147.3188 233973.7241 228348.8736 201873.2085 200304.2907 205039.3461 218987.8314 182891.6215 176688.0254 239326.72 258018.6838 229161.7431 244613.3622 237467.4663 229233.0425 234168.2364 211278.4559 264761.7618 217217.9413 255135.6043 209621.9575 243323.304 194421.1277 Sulfasalazine 0 0 0 11459.35876 10875.04941 11747.69671 10634.56832 10651.10113 0 0 10554.52039 0 11156.10962 10875.37958 10541.29946 0 9944.92194 11327.21116 10766.90029 10210.09418 9627.69675 10116.21671 0 9136.495715 9882.799653 0 11338.77929 Sulfamethizole 0 0 0 10645.37755 11310.92082 13705.04664 11200.98294 0 14643.16019 0 12215.79621 11185.09123 13240.24246 13542.88948 10957.86363 14028.5413 11661.94706 0 13153.76125 12527.49455 13213.94224 12386.19535 12603.39672 13078.91075 14194.99622 15303.16109 0 Streptonigrin 145954.428 172687.5818 184330.0948 108947.5997 112985.1705 113185.9905 95981.09526 69798.69546 83638.18124 60211.17327 67572.25265 65574.65678 74748.25478 78784.72336 80669.47559 85604.49105 85183.28241 79606.31172 85751.77763 75168.82545 81256.13331 83596.10719 77251.56938 88828.51406 96639.39604 69546.52631 75783.60042 Streptidine 24338.68625 27562.4713 27867.75326 20354.41684 20525.70667 14889.4452 17661.95787 20682.22545 22010.57417 17213.99817 18897.14442 18134.56361 16203.49477 16587.33386 16700.32931 19339.03079 19110.27337 20317.79639 17254.39374 19353.73034 20487.93593 18446.60183 22227.22826 17159.36729 17887.06553 19287.11211 20268.82759 Streptamine 13776.43102 19722.64559 21034.55459 27707.08945 30896.32105 32019.81344 28270.96259 32540.60623 31627.11772 34137.16351 30959.66168 31856.11253 28471.08202 30913.75967 31267.33292 28671.34239 29411.11701 30823.71064 29530.57542 31235.96215 30305.65818 32817.14457 28395.1497 30521.53914 28448.55161 30726.99208 31154.38784 Staphyloferrin B 58825.40272 61856.49286 48224.64417 57289.20939 59223.28925 63778.24235 59125.06088 57310.41695 58693.28225 60693.82498 61172.95017 65542.14751 56456.62 59296.49627 62282.36283 65741.73803 63804.88205 61205.2479 58610.413 61964.85163 59696.99007 57248.0411 59007.01788 66996.1405 61331.53919 60659.12239 59439.11353 Stanozolol 0 0 0 0 12104.60454 0 19565.87842 8963.246937 0 0 0 0 0 0 0 7908.292456 0 0 0 0 0 9585.043072 0 0 11768.76136 0 0 Sphinganine 1-phosphate 0 0 0 0 0 0 22486.09882 29915.79475 21977.59445 58618.05966 43661.20105 56275.86611 49689.38492 26580.86204 35105.12914 25822.0254 24628.477 22663.47139 19482.57429 22224.55398 19183.62284 26979.11174 23476.70439 26731.66282 19553.24065 34818.80377 43259.3743 Sodium hexafluorosilicate 0 0 0 38800.6463 33256.27764 42854.57788 29882.9456 54642.09495 32081.55763 61126.83645 49727.54039 64446.93649 47945.12665 47119.58498 40254.5731 46069.78317 43976.41258 58725.77861 49316.69034 48270.64851 41722.45491 57178.22989 64043.4969 47551.3536 49778.01785 56248.44589 37489.23213 Sodium chlorate 0 40093.9265 43934.87009 49263.64546 49239.97284 48857.01427 51738.90429 48953.02159 50944.69831 48391.32575 50355.45983 50243.20972 51746.6485 50030.00254 51531.17895 50472.99408 50568.41917 52395.52678 48721.03984 52779.47277 49151.18254 48618.74731 52510.84895 53476.22928 49738.37479 49982.53817 49694.3898 sn-Glycerol 3-phosphate 0 0 0 0 0 0 0 10470.60094 8885.90236 11963.91909 9995.355056 10735.79208 0 0 12945.76545 0 0 8192.923905 7668.900817 0 0 8782.097913 10086.32123 0 8920.481463 0 13397.36271 sn-Glycero-3-phosphocholine 0 0 0 148975.9821 117462.3755 54961.21472 96747.60321 56552.4337 54211.71758 61489.22154 70752.44704 92265.44564 52779.28286 57798.29029 48611.2396 75202.03133 73703.16501 70645.58544 69755.94811 70994.84516 47672.85306 54906.05545 57391.36695 83538.12818 87624.07584 66720.54032 61631.01036 S-Methyl-L-methionine 98674.36914 143659.6495 146858.6376 167967.1496 172859.9175 170722.7662 164791.3941 178624.9086 167898.3288 179008.6639 161117.9257 181598.7812 162028.1119 175766.7565 169416.3918 168721.6949 166496.2019 170775.5998 167669.4481 171152.3117 163064.7838 178273.3505 166390.6798 176638.5973 160105.1399 170286.9309 181179.9998 S-Methyl-5-thio-D-ribose 1-phosphate 0 0 0 35522.23249 27475.08561 54731.5932 34038.42521 25181.72692 20222.44581 13446.42521 17634.7191 15398.2804 18267.53588 19091.96951 25292.38218 28092.31576 8229.946827 31011.18164 32955.59539 30052.58615 20627.69326 0 20057.47864 0 18379.73562 7299.809384 26815.93923 Sinapine 0 0 0 36853.71807 58804.1269 38969.83604 22496.00664 27463.69826 24594.86739 23287.25148 23411.30587 26421.36166 21111.32178 23216.93868 26831.05966 30321.37241 48865.09634 46312.22182 28545.42966 48552.46819 44262.43021 27746.25634 24496.93082 48025.59761 22898.08626 24847.9533 43420.61254 S-Glutathionyl-L-cysteine 0 0 0 22458.66372 26099.06968 24611.7812 36636.1305 37434.71293 31087.32037 29481.57456 24859.19796 29805.2387 36830.50486 23196.88026 41376.33496 28315.09558 29554.14317 31098.44357 29046.57608 29006.69528 37908.98556 29511.00736 37723.40727 18902.63671 31675.87424 21307.18675 33540.82288 Sesartemin 0 0 0 105926.4673 122467.2867 96870.54594 107513.7607 117679.8442 128264.1551 114316.3652 128869.2408 121976.8563 82246.71903 90228.97929 102129.5865 96850.48133 114759.2816 100855.395 105949.5271 100207.4251 99505.70304 112079.904 109185.2936 55110.12671 93397.60913 101427.4923 109979.1006 Se-Methyl-L-selenocysteine 0 0 0 31945.50022 41615.77808 43563.40915 35780.18872 37996.55282 48985.36354 44821.27014 36724.15005 39392.16313 36450.9169 0 64327.15441 39622.08891 40045.30452 44262.51338 44811.6172 43142.74645 41660.4745 47001.79886 55286.55927 50125.1189 33912.953 37472.38673 55344.53837 Selenohomocystine 0 0 0 0 6776.547389 8395.23733 8331.928828 9311.233755 7846.39285 0 0 0 0 0 0 0 0 0 0 6935.597449 0 0 0 0 0 0 0 Selagine 0 0 0 68939.80861 72239.85556 43395.33496 62714.89081 72598.59225 62371.63067 70705.39396 72467.67557 71481.12618 60904.30146 63997.72492 65267.35494 76410.60597 76897.03525 79457.40593 68702.94047 73010.74163 63402.73931 79366.49206 70854.24885 66973.32276 60657.71438 67851.74271 74073.00778 Sedoheptulose 7-phosphate 0 0 0 0 0 21306.73354 0 31870.72809 0 25631.03106 25344.56422 24558.29872 26177.53535 0 23210.79058 23041.60327 26142.62372 26477.1642 0 27448.46261 22901.08321 27801.01712 24128.01388 25810.43285 10975.52136 20973.30018 0 Secogalioside 0 0 0 0 0 12541.49122 0 0 0 0 19837.9938 21626.17529 0 0 12696.40034 0 19486.1503 0 0 0 0 15425.73214 0 0 0 0 0 Sebacic acid 0 0 0 26254.79936 19298.1888 13450.68528 13036.46822 13837.89736 0 16623.0972 13759.03386 15682.25847 22193.37572 0 13234.54789 14096.10967 13930.77543 13873.28878 13903.00454 13245.00921 11720.35259 10097.84353 0 0 12382.42656 12895.14565 0 S-Decyl GSH 0 0 0 0 0 0 14902.16291 18657.25451 0 27063.74315 21575.05907 24608.19092 21618.77062 17735.98255 21810.09169 15097.38945 16238.55065 14528.52918 0 14475.3656 0 20337.45794 15704.90374 20836.45906 13535.7714 23075.22818 25696.51032 Sakuranin 63860.71446 59160.8091 84660.19446 94924.10094 0 0 0 0 0 0 0 0 0 0 0 42507.77585 0 0 0 0 55897.69141 197722.2579 0 68540.45708 0 0 0 S-Adenosyl-L-homocysteine 0 0 0 51715.21144 54764.29967 55096.88072 58438.08013 69727.71322 140765.8801 139430.6567 111914.8556 153086.5986 67338.64623 72336.50066 95092.27425 80012.56978 76722.31308 82404.64057 79062.17547 83204.7244 77042.4856 94419.47876 61473.39694 52343.58118 69230.57735 72561.21 67802.2863 S-(1,2-Dichlorovinyl)-L-cysteine 0 10486.02755 11314.62888 11734.23342 11084.94116 11847.07853 12001.78718 0 12152.50793 11453.36123 11013.94612 11205.41331 11068.3448 11105.22907 11301.16146 0 11266.99448 10588.1671 12121.34047 10388.29964 10906.21463 12006.35155 11056.45858 0 10421.93345 10673.92592 11041.47334 Rubidium hydroxide 50545.86698 58194.59124 66468.78622 44174.4857 48059.32926 50094.0979 43189.03371 49789.71083 47047.80119 48255.75176 48079.13416 48115.10567 52276.91068 44976.51941 49846.08057 44940.4044 49071.10134 45353.01013 54747.7299 46524.12792 0 53659.59737 46410.78993 46056.93035 48102.25998 47881.38367 43202.47255 Rotenone 7189078.154 9026534.178 9532732.081 5207796.575 5359887.317 5636416.922 5236696.573 5262868.352 5752494.725 5570572.615 4951132.189 5612414.485 5332997.036 5609929.493 5475489.7 5144755.992 5108961.697 5422119.818 5269348.744 5271188.939 5434447.127 4822545.116 5651962.101 5484477.674 4936585.415 4497529.218 5371109.223 Repaglinide 0 0 0 0 26058.90154 0 26831.41468 0 0 0 0 0 0 0 0 0 9863.904101 0 0 0 14471.67214 11081.87507 14855.89257 0 34659.37453 0 15001.36534 Reduced riboflavin 0 0 0 0 10788.31362 0 9794.893534 0 0 0 11322.49268 15949.78724 10789.83284 0 0 0 0 0 0 0 0 0 0 0 13846.73303 0 0 Red chlorophyll catabolite 13096.29633 17130.63826 17032.18061 13182.01534 13164.03838 14576.46575 12383.41057 0 12013.56827 12318.18683 13385.90945 14583.9482 12782.42361 13984.9859 14129.97503 5949.71121 13900.94213 12603.40726 13333.69642 15016.70623 13425.24085 15153.41631 0 14980.09059 12244.56488 14897.73639 14434.8955 Radon-222 0 0 0 13368.72744 15945.85252 21704.21939 17238.42352 25382.45527 26638.45456 26866.86749 23915.32813 26548.69343 23997.93595 19352.9596 23545.19371 27309.93953 27153.13694 22423.54418 22810.64096 23115.23932 24614.25296 24861.43478 22459.80188 23443.30862 23733.26771 27122.8991 22064.40156 Quinolinate 0 0 0 33123.99198 37648.71454 34198.1655 29787.75649 30725.95042 24542.21262 27392.0964 25104.76972 28077.96391 36881.51999 22454.77303 28385.11026 27666.46124 29943.26442 26344.79778 28917.67821 28226.86247 28936.00248 25724.98809 31114.01996 22992.48864 27533.98661 22807.2662 36478.11992 Quercetin 3-O-glucoside 149797.5726 155746.6757 136521.2293 30934.1378 31466.32952 32728.31784 36933.64539 38226.73091 43566.87411 39021.73503 32831.7549 60035.14721 60094.51399 36948.24084 46353.24652 35253.27095 33558.85306 42079.97603 39306.98399 35909.98952 64654.25582 27997.3975 55274.42917 32287.19533 35477.87079 26496.7786 30435.04468 Quercetin 0 0 0 37981.0814 18755.7325 13361.66022 17216.25103 19042.19849 16917.86997 20295.68856 11546.36259 12500.83166 26568.16508 18036.7482 26567.97559 16523.15417 19057.00709 19270.52936 19940.04927 18575.52259 27347.03082 17518.68125 15291.55275 0 16870.03289 8805.571264 18271.11515 Pyruvate 0 0 0 47566.65853 30453.9638 44142.48377 49203.12638 50210.09844 37806.93875 71532.67968 42839.7352 55181.91419 70961.72239 49811.0605 32668.39954 39024.79816 43804.5651 52238.99637 47409.56351 45022.59354 56198.49011 36322.90535 26399.88902 46267.50419 41981.90043 51662.90752 43404.86656 Pyrimidine 5'-nucleotide 11786.0805 14410.44147 15417.4097 12802.15261 13004.30278 12891.34572 12966.22317 13887.12179 12959.58619 12589.03659 13367.61154 12970.12177 12158.96836 13864.71209 12186.14834 13317.56927 13611.37155 13388.95482 13026.66693 13612.49972 12414.15922 13156.31363 0 12894.82488 12476.8154 13391.50833 13503.54759 Pyrimidine 5'-deoxynucleotide 0 0 0 0 11641.03868 0 10773.87013 12710.28739 9837.28128 10736.08614 11549.97849 13023.4204 0 11641.64435 0 10954.64717 12407.00514 0 10689.8374 12085.11468 0 11863.53784 0 12130.91778 10311.31891 10486.4523 11760.31624 Pyridaben 0 0 9434.01141 0 10342.66835 0 0 11710.38823 0 9757.630663 10116.25862 11087.60671 10116.20013 11076.60025 10395.87657 10730.21594 0 9972.709814 9068.81372 0 0 10452.07912 9775.472404 10092.49876 0 10241.62967 9726.236832 Pyrene-4,5-dione 0 0 0 33229.91572 37968.66677 12153.32362 32864.34804 20658.49568 0 0 30726.22673 18821.5031 16284.70035 28135.68065 15823.87264 24870.77391 23739.03901 21728.56577 22452.19541 21818.0865 0 16578.42369 16389.47889 16019.56414 36155.69373 0 15613.3993 Pyrazosulfuron 0 0 0 0 12573.14726 12561.72738 12668.28311 14749.61167 0 13827.2516 15364.35238 15397.34016 13766.33242 13586.31312 13070.17556 13353.88182 15391.79387 12864.97836 13190.21652 14172.71991 11969.94554 15580.03348 13491.70204 15352.62025 13266.06746 12826.08337 11904.05768 Pyrazofurin 0 0 0 27640.59552 30485.17042 27310.00239 0 26423.66854 17129.20899 0 0 0 0 0 24960.85384 25642.84962 26704.98785 21805.81523 21600.56665 0 0 26433.23162 0 21928.57309 0 0 21133.1595 Pyraclofos 0 0 0 53618.99996 60686.48644 37416.92924 62628.27147 63993.30662 30875.39676 39107.52567 48464.88517 47115.85368 55328.86912 38172.2268 48606.48313 35004.15413 43225.82987 45039.42285 46679.35771 46227.22336 68389.6566 38398.67248 48470.08006 22488.86998 39172.81355 26460.00598 55106.02885 Pyocyanine 0 0 0 34451.75462 37665.24376 55046.7944 47186.0312 24596.53878 38994.92801 24259.48833 0 0 0 0 0 22465.12706 24071.14391 35750.68401 12160.231 0 49860.36336 0 46217.17097 33080.65829 38802.4491 55241.52836 49264.73972 Psilocybin 0 0 0 181505.6013 164029.0899 109142.7735 89331.87297 143283.6607 201661.3878 146937.3435 113945.2377 100474.5529 197618.346 137476.1118 121746.2471 124724.6254 127083.1635 124960.8562 124036.2257 128075.0203 100926.8954 71245.63161 73571.30634 125972.3867 136046.0993 59844.42732 82074.85365 Pseudaminic acid 31742.12506 36327.89239 36656.28154 28459.24872 30583.40831 28928.42165 29140.98203 31396.64489 28644.048 28838.93613 29858.94469 29942.32647 28249.71768 27946.36853 30318.55705 27095.61086 28250.6772 28462.17442 27504.16315 30853.18091 31358.66796 31711.64548 29826.82925 31218.20668 27358.92262 31500.12515 29819.94114 Prostaglandin F2alpha 0 0 0 0 0 0 13933.31426 0 0 12743.09933 10609.47342 0 13639.63808 0 0 0 9000.140957 14871.41165 0 0 0 0 14130.6994 0 0 0 0 Proparacaine 44230.27511 61251.40136 57399.94723 64569.19879 66852.44337 68127.33277 64028.64114 66563.99791 61855.17178 64894.84769 63664.27509 64185.79736 67861.32364 65485.37413 64547.51626 63084.54139 63623.59 62729.73318 69111.77378 70809.51101 61304.08666 62313.89513 62044.10419 68757.69443 65757.46518 65195.74695 68370.84136 Propanoate 0 0 0 25369.38195 27568.2415 16481.3339 24100.16471 18866.52607 21069.34628 18746.90911 21163.37061 19617.18954 0 19289.89812 0 19585.00567 0 20366.69124 0 18026.36032 0 0 0 0 22619.98335 0 0 Promazine 0 0 0 21063.93072 0 24305.76376 21261.28223 29466.20785 23843.91775 22820.02627 27014.18952 28232.65144 21384.6157 23994.18596 25280.78581 26421.24168 28071.43569 22613.81652 22632.93872 25052.68193 24594.11102 28249.73871 21475.05396 28793.69925 21479.3015 23939.7114 21519.44826 Prolyl-2-naphthylamide 19885.22058 22032.7828 21134.49182 31726.2266 45421.51669 37828.31279 33391.39043 35388.07615 33429.05222 28420.06881 30873.81448 41669.74933 27764.53428 30174.20765 44144.64726 36409.34225 36114.42674 33270.206 34405.66132 36136.09589 41200.3642 41556.71924 33078.02015 50170.83705 34475.01522 38542.4608 45483.72709 Probenazole 0 0 0 88607.67019 98734.15961 213580.3545 106497.9767 29515.69586 55719.99075 9713.790352 0 40814.4662 40558.13231 98381.50246 118818.6649 56542.29673 57052.67022 58184.50572 56992.07989 57335.44963 12682.32422 22719.53054 22430.93659 36793.65238 97928.26537 47938.06134 35405.99376 Premithramycinone 0 0 0 13560.42839 14045.43345 13016.07438 12944.30025 16346.51155 15427.54239 27610.4018 23820.15966 23921.93926 22275.73556 14254.16478 16821.62869 17055.53299 17665.89886 15675.89593 15845.73137 15558.26868 14771.69192 12090.55891 15040.37994 12350.1717 11840.44384 0 10492.62404 Potassium sulfate 25642.13678 26786.89178 27416.0632 26433.69882 24949.46075 28619.94677 25972.56178 26892.52152 24344.04671 25910.96135 26087.23404 28678.29807 26452.02285 26189.74777 28548.72471 30275.33079 28389.77173 27051.34539 26479.37138 26756.82401 27572.91958 27823.43843 29424.6823 31313.07702 25789.04542 27590.59884 28280.60397 Poncirin 141047.849 164528.3239 161108.7129 127983.9343 120724.2155 136883.6198 102513.8446 107258.3535 115537.4976 113276.645 98440.17324 119565.1805 111877.1235 111956.1944 125330.6777 118364.7423 127782.8562 105103.7458 121598.8201 113526.2782 111671.1569 114436.3582 118028.0052 125043.5499 129566.9255 104474.2734 102500.9243 Plantamajoside 65832.15985 72956.6413 68494.73371 71738.40681 74619.2307 75875.2742 68801.31796 62536.86078 76066.10427 67484.57016 56195.18398 66317.47486 59367.38943 69791.51972 60822.30704 57949.2426 57968.50978 73185.41823 67110.16555 77570.07469 74582.64221 60140.49004 68911.4522 64819.47954 67526.37065 71038.72205 73649.32884 Pimelate 0 25638.90667 25536.86452 28079.85913 34717.61232 40907.1215 37077.49145 38506.65161 32428.41654 30036.23103 28737.83508 34020.1291 30570.86829 30693.27367 25824.98271 36410.40206 35892.31555 36202.77264 36765.23096 36927.09281 31038.39391 31266.22395 32478.81053 29102.18877 41109.97646 30757.63394 31562.18471 Phloretin 132201.554 195237.2348 189746.4931 279432.5319 112801.8905 276751.5179 94141.90778 240444.2389 72807.55931 67665.79111 231665.8449 241343.0466 230787.735 95415.53153 83836.46529 76614.74363 245309.1829 77195.55596 75726.04579 78120.25331 68285.80705 74845.9036 238682.3616 81050.13829 78767.14366 73663.40062 243831.8036 Phenylmercury acetate 0 0 0 15878.25151 20954.09944 26208.20529 19801.62138 21427.43791 24678.6548 24870.27434 27791.43308 27221.21317 24466.3629 29853.028 21701.4724 25245.05695 27147.74913 23215.46946 24231.84338 24315.60335 21071.99111 21540.38332 20763.89203 27005.37195 18487.58211 24618.76134 20368.88858 Phenylbutazone 0 0 0 0 22060.77668 0 18032.57563 0 0 0 16403.86636 19587.51787 0 0 14555.4986 12847.4942 0 11035.05362 0 0 0 0 7626.801552 9734.685416 0 0 0 Phenylacetylglutamine 0 0 0 12684.13064 9971.605775 0 0 11894.15872 9790.622807 0 0 9323.689477 0 0 0 0 0 0 0 0 0 12032.67528 9250.261539 0 9925.966948 10029.16108 12534.03892 Phenolphthalin 9959.460954 15544.50862 14651.50589 8520.514838 8358.993109 8461.556682 7617.766599 8728.287469 7223.844838 8931.268497 8228.504491 8720.677641 8760.339882 8786.055886 8411.122923 8779.358175 9636.672535 8941.377356 8357.186387 8570.988641 7998.828037 9959.100644 7781.502406 10375.68011 7404.372593 8867.43176 8009.18056 Phenol 0 0 0 10610.11856 9996.163903 10877.0845 10998.72617 12713.36541 11794.32075 10846.44956 12312.03143 13169.79454 9708.32635 11179.10564 13043.53309 12504.8611 13108.97433 10493.65845 11115.83592 11625.47186 11413.29499 12978.01002 10800.48186 12525.26075 10326.76067 10967.16684 11729.37198 Phaseollidin hydrate 14825.27994 0 0 0 0 15421.20908 0 0 14063.52623 0 14793.73712 16113.44225 0 0 15902.68544 14030.57317 15591.72594 0 0 0 0 15407.06089 14985.28115 15994.17397 13642.28784 14288.53546 13618.592 Pergolide 0 0 0 20254.25655 0 0 0 23597.40546 19493.67736 0 0 0 0 0 23814.86176 21755.72447 23769.63597 0 0 0 20625.00841 0 23694.90683 0 0 20405.19741 0 Peonidin 3-O-glucoside 29164.76026 35676.65171 0 24411.13548 23181.81242 23825.00576 0 0 23932.33715 0 0 0 24503.4947 0 24068.72349 0 0 23839.31697 24952.38342 0 24521.05666 23037.72583 25296.32236 0 0 23931.53944 0 Penicillin G 0 0 0 85446.66927 100338.2368 111427.3155 191907.1186 166471.7932 100860.8681 131962.4098 157793.6952 191869.1629 191999.6191 125761.8099 157861.1189 132155.7433 139235.532 138697.8249 137036.5521 127199.6496 191319.1988 124415.3107 143707.5156 83993.6058 137392.8125 117253.3203 127163.1204 Penicillenic acid 0 0 0 39501.5011 18534.94217 18961.04812 58724.33565 60035.20597 32045.81381 26670.00687 60615.86054 45725.74826 43430.72923 33605.74745 39155.2509 47790.10438 44530.5694 39943.40749 39538.05148 38114.84385 28633.94525 37394.45167 39165.87806 20886.02818 54186.21875 33106.71874 38247.51144 p-Cymene 0 0 0 0 0 0 0 90659.61867 96992.59707 54148.69987 0 0 0 0 66624.50198 56363.77946 0 0 0 0 73664.14051 0 63981.92892 0 68488.72213 0 63912.49405 Paramethadione 0 0 0 49704.7415 63888.28191 29333.82057 49929.14083 20898.76109 17223.5554 0 23886.50424 15858.26552 0 20886.91981 19104.63693 21336.07007 21736.78291 22220.71471 26794.80043 29050.39697 15015.51244 14211.68618 18480.86444 0 54162.8307 15952.57039 20380.04339 Paeoniflorigenone 148784.0331 199077.1489 203344.7564 180306.1767 182542.6673 198113.8846 169476.5977 192977.4609 194467.1799 206901.4588 171200.9483 203619.6951 187395.9813 192746.1963 189713.5635 186479.0308 187589.9483 187906.5167 184260.9354 181529.1509 181878.9193 180609.2755 187270.3886 197506.9848 173145.54 166805.3135 193399.2775 Oxytetracycline hydrochloride 0 0 0 30946.16539 29531.59234 13155.37949 20279.06816 18195.25388 16354.44804 0 0 11550.19543 32451.05917 16029.90584 11481.49487 15674.81092 17223.86742 17265.64579 16449.64032 17330.10203 16861.92525 11014.294 14692.1152 12855.0817 12591.42051 0 11507.16601 Oxyphencyclimine 21129.65384 22904.08238 22713.17345 23766.51503 22317.03121 20430.24456 21620.44751 25782.75349 19086.79394 22248.19048 23691.24584 24988.2985 23038.09525 23902.94443 24889.038 25482.69225 23723.31224 23451.09498 22623.21861 22758.42017 23755.73443 24628.27622 23074.25587 23229.9349 22495.39341 21603.63643 24696.16301 Oxydisulfoton 0 0 0 64151.15095 67871.69876 24154.48529 37230.8622 71450.04542 76718.76737 31903.77395 18964.36506 32104.64406 22597.75942 0 39617.43371 33363.41991 36894.31036 39803.40191 34649.05096 36519.30551 42378.86899 32606.76184 41003.74594 20779.40373 47763.79663 22751.59641 59303.99487 Oxidized Photinus luciferin 0 0 0 132506.1024 139458.8857 126586.4541 131579.1667 112477.1982 140693.8791 141708.2289 122274.6791 117190.6195 126237.5234 146253.053 104979.7985 133139.4446 130080.3399 138424.7212 144021.1617 137060.6819 113487.1527 114770.8381 135904.7877 132115.4763 142690.9722 153058.4671 131778.8343 Oxandrolone 399404.629 494922.3266 492853.056 358650.3725 361607.9717 373849.5801 346253.1595 357540.2355 397995.2247 382860.9609 334889.4066 382730.7559 346675.562 399290.9888 375465.8078 366083.5128 356814.9507 376739.0835 351685.1539 372056.2919 337380.7969 319822.074 384346.252 380148.0566 316785.182 270668.3272 375850.2528 Oxaloglutarate 0 0 0 16140.45176 22079.41576 26288.89959 24716.77534 22000.40736 22940.24317 24529.66569 22804.81317 23462.168 23855.57763 22105.95667 23529.47186 21613.85445 23343.2857 22732.31348 21867.20485 20885.73754 25959.84118 24763.37019 21008.06702 21428.90473 21142.10069 23845.82145 21075.30053 Oxaloacetate 0 0 0 0 0 0 0 0 0 9694.614821 10323.26511 0 0 0 9987.456703 0 0 8695.024144 0 0 0 11389.76445 0 0 0 9648.763535 0 O-Succinyl-L-homoserine 0 0 0 0 17527.73321 0 13870.51555 18064.07159 0 0 0 0 16639.44797 0 0 0 0 0 13786.19349 0 0 0 0 0 13717.57649 0 0 Ostruthin 49904.27885 53400.69289 56927.8196 53523.55361 53120.60574 54710.81425 51962.98959 55403.49905 53240.55254 53439.32651 53031.9368 57369.06173 51449.43701 53233.99847 56021.73036 55741.67521 54327.76457 53691.58231 54380.29012 54806.59014 53040.99447 58755.69732 52861.41246 56091.22629 56270.24895 55173.12993 51961.6268 Orthophosphate 1040513.368 1418279.972 1529505.25 0 0 107577.1612 0 0 0 174496.3844 129253.0651 185137.1319 124416.373 0 105785.0879 121646.3306 115553.9047 163244.1483 0 0 0 159326.4943 188611.2269 0 0 145836.6865 0 Orotate 0 0 0 69086.66368 66066.63018 70321.36992 64545.49597 62687.71938 0 0 0 0 90250.01371 0 0 0 0 0 0 0 0 0 83622.52281 0 0 0 0 Ononin 16037.18272 19724.46415 21621.38274 17876.8526 17402.55604 18107.7614 15235.88943 18437.34492 18793.38492 17956.1125 18759.45763 19061.85848 15660.52345 19243.71482 17717.36912 18720.43303 19492.65672 18033.46482 17588.50719 17956.00639 15508.10332 18250.47881 16945.83891 20634.99493 17244.77304 16731.23208 19418.84857 O-Feruloylgalactarate 18691.42229 29064.86579 28394.5964 16769.9464 16798.53615 19774.58692 14046.60534 18625.25335 21915.96569 22416.11957 18714.49391 22829.00165 19826.26517 19460.89332 19751.92085 19729.87521 18377.99387 19978.38099 18511.00556 20017.6232 18910.9953 19324.24361 19116.46115 23439.55446 17580.63401 19083.50415 20086.04141 Odoratol 0 0 0 27251.08921 28176.42439 27322.87925 28270.98997 26852.44413 26573.19396 26821.17087 27304.75017 31801.71457 22987.60037 31479.88801 32293.78317 28095.8862 29800.91163 27479.12003 25922.16351 26857.50473 26514.89211 33129.20551 25765.8269 31258.84736 25323.34807 28214.46402 31347.47524 Oblongolide 0 0 0 0 17168.90419 0 12991.56827 0 0 14721.00251 14948.2103 0 0 0 0 0 0 13947.55572 0 13114.5459 0 16163.20235 0 15464.16284 0 16694.97995 16880.17573 NS 1619 0 0 0 12436.41196 12095.20217 0 12196.89996 8771.317247 7556.418938 11247.36249 11600.04019 14305.40558 13288.1713 0 10748.12029 12664.84904 10719.11723 10916.66623 11207.02588 0 11902.54416 9399.957678 11155.55087 0 10923.571 0 10852.2017 Norfloxacin 0 0 0 44676.94134 50405.8764 50213.54376 48928.82921 61188.27301 53508.91131 54601.11426 54339.40942 62720.68235 54102.78883 53346.23605 58507.61631 55078.70491 55927.62217 52698.96244 52917.82883 55472.12199 55507.40176 59075.03195 54621.26603 55638.16077 50492.9048 52248.56934 57079.96113 Norethindrone acetate 63594.73234 69345.23983 56440.84638 44143.61125 44696.30966 49230.53546 41468.29485 64207.88668 29091.64059 50185.29154 49893.88073 62601.22909 35330.66059 38444.73943 59543.35006 58647.84275 58755.47455 47329.69283 51320.94508 49523.83076 43508.19858 44252.00719 41031.03841 64169.37878 39899.39851 49877.76831 47357.60333 Nordazepam 0 0 0 177806.5285 152176.5046 132253.6887 109131.1101 44862.71951 73653.78076 97417.57334 37747.13335 172972.0751 27935.24384 100262.7571 117118.2941 102846.3153 101092.0383 91240.48817 95469.26229 102105.1252 36366.08148 52105.29712 73750.16797 227539.0066 152194.597 49077.55078 61350.01394 N-Octanoyl-L-homoserine lactone 0 0 0 30625.30361 62155.71859 35762.1013 18871.06761 9612.479533 11051.51826 0 0 0 0 17295.04553 0 14357.64115 12862.20035 13291.11912 13087.95456 14572.31167 0 0 0 0 20693.96849 0 0 N-Methyltryptamine 0 0 0 23542.00192 23889.38864 26272.18345 24547.40109 29632.8784 25632.89148 26658.01646 27812.46434 30419.13026 24714.45714 27336.0944 27404.41839 89074.52077 96742.6422 83813.25364 82550.35248 90262.18914 27582.69682 28236.26226 22882.13026 27769.97959 21925.24814 23910.05788 26140.04447 Nisoldipine 50286.52361 53115.6235 56287.27984 45008.54873 46824.24765 51905.91673 42002.33622 62598.29968 43473.09867 47556.36205 44805.77595 55219.36609 46091.38396 50657.31115 58612.21756 59686.36196 60035.04206 47270.83302 50212.93455 57410.94254 46450.22481 61540.07846 43495.03698 59684.36787 44813.31638 46411.93666 49944.46695 Nimustine hydrochloride 16933.02707 17089.68131 19443.4362 0 15740.31822 16684.41412 15980.79983 18266.62773 14030.85136 14650.51961 15640.21195 18877.4092 15753.3016 16639.45375 16892.34119 20168.67585 18833.65387 15151.98878 14736.37306 0 0 20406.54339 0 17097.10524 16014.74156 15659.8979 15441.81957 Nidificene 28856.67306 32094.53966 33031.97672 40119.38514 41877.03244 33508.24411 32272.35102 39271.51126 29548.99842 30439.56952 35551.98399 37786.20272 29665.74303 0 35953.23382 39920.95832 37675.37584 32187.11261 33120.13805 32683.7835 35590.39551 40740.73901 33731.12222 37779.03547 30501.5447 34438.62423 34146.99836 Nicotinate D-ribonucleotide 0 0 0 1362243.003 1331684.966 1288368.343 1737352.378 1439497.903 701857.2716 1046616.655 1425329.206 1242270.472 1577120.222 1132915.067 1449095.457 1157970.358 1247853.538 1267987.802 1250021.682 1238258.525 1683947.314 1120624.199 1350080.474 511139.2293 1172033.159 788304.386 1187160.037 N-Formylmethionine 0 0 0 12925.79151 13615.91949 0 11218.72243 11353.53156 0 11372.3197 0 10507.01792 10508.19309 0 10528.10847 10433.65975 10061.88686 11013.70646 11086.45964 10255.02998 10548.62588 10549.89726 10329.20908 9407.047823 9660.453653 0 10845.15914 Nepodin 0 0 0 14325.80834 15520.52581 0 14538.39127 18600.96793 19449.19715 14525.83128 19104.14836 18218.50984 11544.10764 13642.95068 14447.54411 15767.38468 16550.09148 14993.94792 15441.10441 17441.7133 15895.73868 18083.96748 15470.37537 10211.60054 13147.55868 14758.35558 16812.46785 Nebularine 0 0 0 0 18392.19861 23959.25147 26878.75074 0 23781.434 25278.0584 0 0 37735.36183 26523.27704 18406.06266 0 0 28096.77988 25361.33051 23980.65521 30146.27242 0 29377.64117 0 23421.27825 26714.79637 27346.62962 N-Benzoyl-4-hydroxyanthranilate 0 0 0 59082.09998 64600.0033 54716.72239 54484.84465 49815.72378 46977.60396 42069.13787 33553.29023 37521.6009 42951.53159 36115.7435 43650.80523 47360.69791 48109.52262 44098.90244 44360.21582 46403.1294 39924.63281 48271.04783 42637.52631 57814.34436 51455.67029 44705.56933 46391.66619 Nagilactone C 128257.7748 169805.6537 173156.1979 164993.9787 166912.5396 166006.9069 158245.5685 172475.0461 167448.0807 169849.9478 160080.6531 172341.1375 159669.9477 174024.9245 161827.6241 163840.4051 162378.8844 170357.529 164817.0985 168655.1376 159305.5772 169211.2617 168801.4456 177924.6167 155252.4538 156982.2391 181084.8057 N-Acetylserotonin 0 0 0 37839.40688 42154.12811 68702.6192 32117.50086 17272.43047 18427.77336 0 0 0 0 24566.42764 0 19830.39054 20086.94486 21198.95046 19605.12734 19778.58756 0 14855.46429 0 0 44301.15033 19290.69509 0 N-Acetylphenylalanine beta-naphthyl ester 0 0 0 19664.60254 23199.39559 10460.53022 17182.68759 15012.46879 18262.99725 10280.14973 10667.57964 14891.2055 0 9632.079247 10697.85888 12283.53369 12746.04847 13011.9259 12656.33408 13278.21306 0 0 10181.5261 9177.104725 17359.28323 12568.17038 10690.65966 N-Acetylmethionine 0 0 0 27274.23365 26735.49912 31076.55434 30165.70585 34975.13209 31511.43366 52361.18307 30333.23297 37126.70268 38594.76214 28454.20465 36833.57905 29198.82372 30129.05488 30668.65265 30568.73279 28233.97644 30964.97249 27461.9153 23701.39613 23497.08825 24341.33559 26635.24897 26865.51497 N-Acetyl-L-phenylalanine 0 0 0 27438.49393 22240.96142 25782.63221 33669.53273 33543.24547 23360.18744 43632.5595 49764.50309 30561.99455 23296.36044 17264.24359 20685.68451 26687.17393 28019.38034 29087.89659 25703.16778 29339.06004 48883.35523 28050.57941 31583.869 9876.118268 21166.09888 19337.92115 25451.46043 N-Acetyl-L-glutamate 0 0 0 50819.18468 54261.61308 33555.59487 47358.68665 48019.09309 48479.47196 50088.18393 46938.31712 59488.55933 46074.77604 32970.22477 27872.41617 36168.95531 37405.30662 40401.05754 40797.60643 39662.4072 40588.67062 32191.25179 43029.12199 17170.33397 28400.15581 28341.30017 36162.85821 N-Acetyl-L-aspartate 0 0 0 44304.76651 43593.60925 31018.38162 31279.84944 42333.98601 37496.34957 34977.74876 26089.82789 34873.69966 34486.27272 23049.20431 44725.01146 31366.6462 36017.66051 37661.29956 35627.20014 36202.72311 33554.50872 40384.55129 43620.0073 30236.1542 32317.72464 27080.17497 51269.53338 N-Acetyl-D-tryptophan 0 0 0 14184.92049 11901.62939 11521.71603 13766.53478 18430.75631 11734.02989 15382.4597 12121.00834 14866.04691 13213.23767 0 13159.51032 12990.50694 13079.50765 13805.41709 13444.15548 11807.74463 23168.43576 13554.75742 14817.25485 0 0 0 13535.36791 N-Acetyl-D-glucosamine 6-phosphate 0 0 0 34665.88812 33871.18194 37558.48095 33949.94108 42630.48116 36396.06996 44111.63082 47976.73015 50153.05387 39494.34975 36082.61247 40992.02698 42993.76882 45402.49564 36680.07504 38584.21892 37323.14042 38796.53726 44648.4287 34563.66558 39215.83793 35639.17687 34922.57156 35539.79989 N6-(L-1,3-Dicarboxypropyl)-L-lysine 0 0 0 38594.68011 48199.06851 38374.35762 38692.80285 38261.27753 35371.57837 46178.05334 34759.88374 62672.00331 45844.45902 36422.76743 35106.91661 36189.24832 36383.93533 35519.7705 35664.57885 38604.86395 35766.48063 41008.79099 43406.32188 37863.2478 38150.92907 35883.69777 37466.78464 N-3-Hydroxyoctanoyl-L-homoserine lactone 0 0 0 80181.30933 140249.9451 112348.1069 54496.41495 25520.6984 24251.41212 11615.03789 21531.3767 18918.48545 18940.03529 66470.26592 20264.53772 42652.26665 37834.27293 39183.42843 39307.84893 39253.42516 15081.00287 24122.84519 21880.26729 33672.44418 58196.2272 33006.73001 21170.31476 N-(p-Hydroxyphenethyl)actinidine 0 0 0 68176.53182 67783.54946 71100.05426 73177.60654 84074.60821 73387.46566 74274.16614 74430.7256 90829.21642 70297.41215 79010.97259 83928.89664 85329.77219 82928.18968 74675.9923 79882.56879 79470.25482 76489.02997 91752.07507 80128.66777 86995.7898 74256.97475 83558.82254 82973.66341 N-(4-Coumaroyl)-L-homoserine lactone 0 0 0 34646.71853 35776.74149 37490.32624 33729.28721 46120.85723 36330.09819 37828.5614 39979.31512 45263.23637 35557.59646 37747.37803 41379.44099 39521.79132 41071.80492 37032.95228 37050.0562 38324.61283 38231.32828 45483.54356 38951.96708 42497.75506 35528.48697 36729.98527 38599.75281 N-(2,3-Dihydroxybenzoyl)-L-serine 0 0 0 52152.83181 60628.0769 68626.63498 65484.90182 74695.40905 68445.31701 69312.12775 71225.65496 72383.47805 74517.92588 66390.31104 57030.00535 60761.8379 62175.65343 65801.70815 68473.14328 61924.7289 76689.02467 60929.61821 58079.63114 57391.22615 57049.1558 58764.96543 59052.77025 Musca-aurin-II 63594.27719 75421.23518 69784.28322 104577.1305 98915.69232 107727.4473 100985.3103 86788.50746 116192.4392 128059.3994 88873.68831 104365.0633 109817.9849 114964.8888 106138.1002 86181.04725 88856.91086 112229.9938 106983.5147 105397.3832 113687.0522 85131.57209 113168.4031 96628.26405 97380.5619 93842.02874 119307.8773 Monomethyl sulfate 14656.01963 20694.15196 49056.73745 0 0 0 0 48565.10101 20589.75155 20603.31044 0 17246.7169 22221.03086 0 0 16249.38189 0 0 16250.56486 17720.68354 37355.45504 0 0 0 0 0 0 Molybdopterin guanine dinucleotide 0 0 0 12291.49692 12593.84673 14808.36143 14536.16285 19578.7467 5693.924579 12328.97427 21512.49121 15747.20956 19042.09645 14439.01503 0 17093.658 15035.86237 13442.82658 13266.27957 14249.15681 24130.22479 12966.71764 14369.61818 0 8734.422222 8552.166919 12019.05215 Mitobronitol 36815.69633 40033.45121 42085.68953 41417.37266 41657.11026 42138.77624 41280.73634 42491.94397 40003.90922 38497.74048 37679.96444 40683.48181 39873.90871 39556.69882 36563.44872 39922.29816 38170.5053 39976.86042 41059.64062 43474.85194 40996.26116 38938.17987 39584.84732 38775.64077 40618.56183 40975.66634 41866.71304 Microhelenin C 0 0 0 0 0 0 0 9489.490148 0 0 9912.701759 11106.66527 0 0 10242.36576 0 0 0 0 0 0 15499.61767 0 13502.47001 0 11466.00904 14211.64758 Microcystin YR 0 0 0 0 0 11405.69276 0 0 0 17390.114 13004.75791 15700.07725 14904.64368 0 11754.99664 0 0 0 0 0 11582.34845 11815.46617 0 0 0 0 15025.50999 Metyrapone 0 0 0 32206.33001 68168.59601 34684.28246 34157.63879 31284.37966 0 46202.85651 0 0 0 0 0 23766.30668 23841.90754 24820.74419 22072.23299 23064.1264 0 0 0 0 24915.21451 0 0 Metrifonate 10105.21745 16809.20838 15260.73653 53931.71676 50167.4353 60762.22717 45553.53181 70385.93268 47736.23352 79066.17766 67568.62203 82218.17377 67830.66738 63126.54743 57648.75558 62761.53945 60192.20556 78587.52381 64155.21764 66022.66047 59797.48727 74136.19392 82257.66338 48475.58014 67167.47677 73553.77918 55464.8872 Methylselenocysteine Se-oxide 121244.2072 129708.8165 131446.6337 129369.3988 131309.3867 129519.7933 129907.9443 133793.2933 124576.3725 128761.2724 128578.4521 128480.9837 124457.8557 131032.3009 132388.0153 129981.1432 126810.4785 128624.7388 129825.4922 132974.4732 127956.8803 132862.7028 127981.5241 126755.5315 130266.4559 123379.2128 124737.0617 Methoxybrassinin 0 0 0 38280.16945 40074.86462 36658.69059 30828.40805 25395.51066 29156.18844 26485.94005 26720.03337 0 13949.19649 27248.96481 31442.07175 0 30490.15696 7288.240352 6879.316375 24154.58809 25747.75622 28297.17074 26739.45615 24196.37622 13842.33733 19722.7207 0 Methitural 0 0 0 142077.4505 146757.8222 102920.1981 88444.2525 78088.75793 83003.86097 76542.61605 80559.09739 73758.79969 68284.27756 108605.0958 118868.9111 95953.42603 95610.87556 97830.96669 94662.68071 95857.88462 79913.01211 108661.2578 90183.06079 111270.4537 89536.68697 100337.1781 72018.55379 Methdilazine 33726.22557 52327.38958 49511.11415 55715.7929 58463.98031 57588.86967 55787.00601 63513.28551 59411.71053 53615.44306 53857.78031 59665.60003 56307.95521 60365.28198 55030.93631 58396.49065 58676.8718 58836.22426 55785.66661 61313.69958 59985.90294 63565.83755 56539.94779 60631.69546 57387.88049 61696.65398 59558.15416 Methaqualone 20732.59209 27571.43236 26817.48073 53868.42093 58719.21086 45747.28904 56865.4271 61373.04992 53377.86567 56324.83646 57693.09107 62350.76495 51057.25863 56165.38374 56364.18356 55859.15812 56303.22634 54477.6344 55135.37609 54754.32126 54407.56535 64368.86017 58264.88297 59594.95531 53636.70545 56903.7282 59998.15804 Mercaptoacetyl-Phe-Leu 0 0 0 20088.37229 21578.06196 24225.21976 24700.79604 50262.44835 22081.80415 29082.20313 47165.1053 56271.12129 25974.01921 23190.59575 39160.47231 45898.37824 53083.89304 25381.55855 25560.37504 25770.709 25966.65116 42109.88161 20308.40325 33137.09452 21595.80047 22467.03506 23662.73158 Mepanipyrim 0 0 0 20651.22953 22631.19856 18070.18196 20219.36657 21688.96216 13876.46618 11372.24535 14065.28536 15889.69755 13583.50508 14250.79045 12809.4897 15046.47556 15631.58923 15960.56381 14318.67705 15835.44031 18051.58809 14856.47684 22817.07218 13003.20559 21136.89482 11710.99599 16790.4382 Melicopine 0 0 0 95726.48983 57744.64262 117683.2718 64748.14402 181319.5132 114113.2032 74265.82356 39775.3825 106835.7783 124886.7646 60174.92397 83956.87296 127182.2856 109412.398 129082.7704 128235.8521 129499.8972 136086.3494 131436.3769 114081.1241 183567.1638 150602.5823 381862.674 201035.3728 Melicopicine 0 0 0 11633.91695 0 13112.99364 0 11591.0673 0 19259.87991 24461.90322 29920.99426 13334.95622 18666.65242 26790.56917 14196.84153 14055.7153 14079.94042 13839.81239 13761.82955 0 0 11905.55911 9257.564934 13785.22509 12537.65474 12120.58165 Melampodin A 0 13977.76539 15152.51707 15209.82077 16827.42678 16745.21318 12755.16863 14634.44841 17968.29575 14739.26641 13931.04469 18054.65856 12964.0607 15194.65671 13837.22453 18055.95753 14762.07011 17114.44158 13860.70716 15776.14725 13776.16914 14820.49796 13231.33631 15498.71134 14950.97089 11290.80192 18803.64724 Mannomustine dihydrochloride 15777.60279 21535.19774 21292.98516 0 0 11279.21244 0 0 14265.33033 22182.79816 0 11740.15637 12644.6212 14915.45896 15501.08548 0 0 11662.01829 0 10095.42868 0 0 14815.79223 0 0 0 14827.87848 Mallotinic acid 16637.78409 15828.04346 18224.99667 14874.1708 16486.95973 18091.46811 13838.6435 17753.19425 13300.40665 14798.94942 15998.99844 18733.27399 15678.98298 0 15412.05624 16838.41211 18896.63357 16789.76103 16648.12537 16595.7155 16002.89938 17773.51419 15465.29815 19188.1987 16676.15457 14806.55036 16161.69215 Magnesium salicylate 18131.70702 22027.20118 23790.49797 22656.7247 22078.50394 22303.78922 20374.23124 22648.73414 22104.77214 23054.56175 25979.80048 22506.58529 23682.59866 21623.75659 20418.01589 24783.68993 26181.51868 22441.99817 21847.55953 20466.55279 21196.86289 24976.17037 21272.81774 24915.32179 23502.77275 23499.83812 19858.70352 Mafenide 0 0 0 18906.89771 0 0 16416.28041 18598.70816 16956.94605 14995.56846 22675.52898 24879.29049 16935.7928 0 0 18578.09966 19462.09777 16576.79749 16280.41398 15626.83688 15198.85336 17231.28475 15024.12305 14318.66076 21138.84214 16433.36634 13602.50876 Maculine 0 0 0 271454.6984 179553.0813 151727.9664 181977.3144 212044.2405 142423.8213 100762.7219 102253.9342 111623.0185 107762.6545 127997.0419 92251.10414 153198.551 163312.4034 153348.2118 149626.4817 158995.2494 162924.2418 163246.2995 90818.37517 153080.2939 134574.117 122959.3053 123356.9764 Macarpine 0 0 0 0 8341.841914 0 0 9052.149883 10613.70634 19776.94157 12799.80634 16018.68873 13769.96575 9710.208943 10597.48166 10197.2245 11380.28438 9789.296135 0 10182.16769 0 0 8972.647342 0 0 0 0 Lycodine 0 0 0 79886.32912 130660.4338 14466.01481 111494.7382 69637.90619 33462.16064 85838.2864 142679.0964 186678.4697 123713.6753 65864.70565 104320.1278 80916.29843 83520.38706 68903.18788 72170.42215 71565.69087 57435.19752 110885.187 70530.55911 82938.14213 169065.6635 100975.9322 94071.60411 L-Valine 0 0 0 22392.95269 28046.13649 35005.2446 32528.2084 40547.72959 36549.05246 50293.32646 45050.09568 54022.60604 35545.73508 30347.64319 44072.65958 40987.54613 41445.96686 33396.58698 34884.95005 33973.87375 42787.57382 39833.18286 32354.34084 33291.63477 27890.32383 33348.41657 30429.07378 L-Tryptophanamide 0 0 0 0 0 0 14764.40759 0 0 16597.28797 0 15291.9406 15421.46632 0 0 0 0 0 12125.9878 0 16024.42883 0 0 0 0 0 0 L-Threonine 0 0 0 21261.80411 29455.92213 20678.85372 10748.08343 17233.14311 35457.33861 23177.43811 20329.77154 22420.28387 15009.53538 14935.15163 21333.85012 21802.65445 22562.7809 22969.35084 23134.1378 18838.14621 12897.6723 25524.87308 19916.13408 24922.39954 17440.16142 24926.37307 19138.60219 Loracarbef monohydrate 0 0 0 14822.92128 0 22197.12838 0 0 10878.06988 0 0 0 12428.41442 16130.47487 15123.09283 0 0 0 0 0 0 0 0 0 0 0 0 L-Methionine 0 0 0 0 0 14151.02715 0 0 24600.11369 19611.80572 17276.07086 22903.20734 0 0 19466.61399 17935.24967 17456.69373 15504.79959 15584.63322 16147.66051 0 19733.77209 0 20995.57771 0 18829.22638 0 L-Lysine 0 0 0 0 0 13573.35627 0 0 18679.83157 18524.07674 0 20031.25168 0 0 15809.50238 14330.62816 17184.17307 0 0 0 0 18282.94311 0 15417.77199 0 0 0 LL-2,6-Diaminoheptanedioate 0 0 0 38167.67373 37444.9124 42956.81464 37551.06965 44820.92462 41986.76713 42370.7203 39891.80367 45136.91776 37930.92333 41598.81723 39489.2054 41272.11959 42058.62366 40631.64321 39622.23981 41161.45264 40910.41504 43825.41503 41009.8862 43063.7042 37707.40695 41125.82301 39494.87243 L-Kynurenine 61896.39631 92066.03295 93143.08004 82896.11846 86548.22702 86957.77528 79214.41455 100395.1243 91738.75591 88310.84356 91725.90248 95709.4342 0 95715.39299 87695.60814 97209.64141 98587.80849 95733.44736 92978.94986 0 92417.12185 103660.1414 93211.30564 103486.8687 84265.30442 0 93623.98009 Lilaline 0 0 0 39773.25598 32486.51994 23274.55201 17627.29986 61600.56705 35720.25999 18543.42986 13128.99943 21180.83115 26588.2509 9611.130961 21470.11965 29555.19058 30318.03648 28245.23382 28250.5303 30417.00251 29657.82663 27317.50997 26699.68282 24047.79081 29271.76253 38794.87687 43969.68726 L-Homocystine 0 0 0 28957.2839 19604.70918 0 22424.03821 17864.96571 13984.8922 18272.12084 27193.46022 24906.77389 18083.93097 17091.60686 0 22643.31523 20356.33232 18519.37386 21120.56088 19924.76479 17199.87197 24188.62217 17885.34154 21212.54295 23250.96969 19612.43395 15525.91548 L-Histidine 0 0 0 0 0 22492.00093 0 21113.11595 24899.13277 24780.07366 21736.56889 27073.0905 17079.81544 18651.00498 18706.40641 20375.85105 22649.90029 21291.63894 21616.28961 21533.50671 23991.39853 22743.81162 20795.81552 20940.91448 20748.10987 17522.57976 0 L-Glutamine 0 0 0 63202.83435 69032.05026 77376.50499 15246.69711 108868.787 114872.0496 110902.0341 101236.7367 112867.6548 109358.2609 89168.3417 97704.25638 83610.07994 94151.62133 97649.80089 97715.54535 83465.39474 106573.0686 84543.09701 104164.7822 94070.99341 60234.45682 87200.6076 87582.30541 L-Glutamate 40782.7881 63823.7951 64103.79072 50418.6916 44409.62482 45351.94772 40219.68558 47139.13906 50013.63925 51607.08462 41636.52322 48472.40174 56148.21439 38803.93311 42494.0884 42677.56243 41525.53217 49686.30652 38438.25137 42606.54774 49243.81526 47550.22431 43947.49188 37212.99637 43012.80243 43598.23483 41670.4463 L-Fuculose 1-phosphate 0 0 0 86703.71756 77906.35616 125061.2509 94754.42287 159490.5952 128648.0545 183104.8971 138114.1643 141385.1854 246285.8596 127745.3727 133771.5877 125907.6548 132436.6278 129633.598 135242.1785 142329.9559 183066.1144 101987.6214 145400.9794 91741.16048 114098.3633 128728.1057 143454.3125 Lead 0 33784.86667 42190.80034 59711.93301 63140.07715 56593.31662 59196.98647 46816.7355 58245.59236 59337.03239 56112.58483 45296.46332 61371.99706 63012.69235 46976.70896 43055.31069 40319.10846 58943.04983 60462.91783 50063.50586 59062.59532 48340.29356 61961.17824 37475.98377 57254.93796 58727.70538 60731.86579 L-Djenkolic acid 0 0 0 9439.779705 10097.0594 0 10128.65021 16074.72676 11391.13655 13128.61941 14313.66541 14487.78548 0 0 0 11682.74502 12366.28833 12436.35496 12022.41983 12132.53914 0 13389.82882 13276.61802 12564.99931 12915.47115 11146.74901 12788.39226 L-Aspartate 4-semialdehyde 0 0 0 129587.2016 160935.4949 46899.56707 147748.0562 67175.01893 36474.02791 34954.3416 53729.02496 51026.03037 43966.95125 86967.40158 53105.55645 76966.86054 80945.25413 84557.17472 84386.84883 79761.14581 38361.26163 61975.89479 72243.25299 73733.08145 212693.8588 87900.88095 85129.54376 L-Asparagine 0 0 0 26211.52261 57723.75748 48338.42214 73012.25605 19146.63484 0 48069.08438 7970.443069 8792.062627 46953.61099 37765.04813 41198.03594 32135.1068 36083.90072 40755.90624 39663.12814 11192.1748 19361.83633 25812.20003 37183.47058 22000.44741 36007.97949 29441.8718 24052.80157 L-Arogenate 0 0 0 12001.49242 12537.54122 0 17882.06158 0 0 0 0 0 0 10567.80463 10164.03369 0 0 0 0 0 0 0 0 0 12222.28947 0 0 Landomycin J 0 0 0 0 0 17010.00322 15214.94309 14933.91551 0 14947.39179 17934.29284 0 14984.06124 15050.699 15488.92493 0 0 14229.40331 14421.92272 0 0 16224.32559 0 14890.09493 15778.49175 0 12055.13872 Lacinilene C 7-methyl ether 0 0 0 89955.38279 106058.8574 72518.644 82221.63564 83922.07964 33113.34858 106913.5309 87823.36191 116194.9667 99628.54351 70660.71936 72369.54421 84465.71809 86864.71896 84006.85364 80679.24607 83504.39097 64103.3019 65294.69476 73366.79084 61503.0103 90350.62848 72949.11069 54122.02448 L791456 0 0 0 0 11365.16444 10123.81186 9146.374573 10816.84175 10587.42742 11691.5459 10251.16528 9902.762118 0 0 9619.118992 10152.08036 10073.97794 9288.209708 0 0 9152.692027 11468.34585 10244.17352 11423.79143 0 11941.04665 10096.40375 L-2-Aminoadipate 0 0 0 49633.8378 50038.4908 21556.37375 47538.25176 32757.26868 22597.86635 20216.12214 23733.677 23100.88675 22133.63253 24033.05951 22010.9486 27751.61553 27757.37773 30390.26556 28516.97191 30792.77431 20619.5987 23821.59285 28082.49174 19307.98205 58679.66436 22995.70296 25835.57758 Kinetin 0 0 0 20982.95661 18950.96918 20689.89368 20359.53418 29663.55204 14247.9555 0 0 10700.61322 11433.48602 11862.78509 12767.7868 16190.53559 16316.46791 15412.95922 14593.10031 15334.57795 18027.40007 18455.97377 21182.32198 0 19796.71695 15870.27313 19150.57776 Khellin 0 0 0 27495.27559 26269.68877 31170.98476 27727.29005 33167.68896 30178.50854 29608.27783 32073.21047 33415.81662 29197.37368 31804.29161 30295.15044 31033.91485 31813.54496 30275.66857 28725.02619 32057.79228 28682.76918 33478.85607 29291.54151 33259.56275 27829.45804 30493.33098 30941.30822 Ketamine 27771.18565 32282.70394 33491.84219 30632.81453 29617.73053 25163.82129 30127.3791 31153.58397 30614.52492 31120.25376 28749.65105 26945.53754 30047.91641 30868.99568 30453.41218 30604.05728 29972.69092 21120.37715 32549.93428 25843.65188 0 30383.11424 29859.06846 0 32632.34368 27557.66848 25899.39322 Isotan B 127761.5852 140192.1826 140497.1422 143330.1988 153262.4349 143575.6529 151275.3981 146629.5696 146670.178 140766.6427 136245.8631 143181.8942 148524.7769 149269.0811 139274.3486 144271.8637 145540.7923 150953.8123 154500.2339 156109.567 146334.1432 140447.4386 133393.9105 133760.9818 147882.0113 143912.8106 156035.2288 Isoscoparine 147766.9639 184940.6434 207285.8628 118601.9003 118854.2109 126801.8084 115865.7844 117069.6309 119250.3544 124131.6571 131977.9441 117813.277 127975.1175 118960.7247 125744.4209 128456.4913 123648.0689 123330.9192 124825.5392 115766.0859 121800.739 126083.1887 129682.0718 125907.6403 129034.1915 118198.1618 110758.9815 Isoprothiolane sulfoxide 0 0 0 0 0 0 0 17320.76646 0 27342.92836 23305.90272 19841.67041 0 0 30436.59362 0 18891.57328 0 18959.41924 0 25082.0889 22351.26488 26405.58135 0 0 20147.27165 28661.34075 Isobutrin 95492.54101 100851.51 95279.962 112964.0971 114178.9526 116892.3095 111154.5487 78862.74148 110104.0414 76011.31819 59141.77414 72253.34481 82184.61539 100556.0208 82519.87169 80293.14636 77257.13398 93338.82198 99154.89434 99150.4703 97487.39864 79433.12751 84247.45012 85547.23962 97057.20341 82836.05148 98154.96366 IPSP 0 0 0 132127.4044 130857.6736 136548.9973 135213.4993 148260.797 133574.5013 139212.3542 143009.0395 142856.1594 139734.8587 128476.8111 127973.5458 141555.3938 141741.3017 137869.3795 133688.4733 138108.8501 144873.2663 141561.1122 132510.6889 138341.9709 139295.852 137194.8049 125686.9024 Ipolamiide 98659.85366 132748.6419 132950.6278 126709.7299 130936.1362 135462.8186 120503.4347 135447.012 131821.5486 139562.2102 125639.2838 141367.0144 126268.9998 132668.9968 131620.6164 133451.8441 134113.9875 132096.9312 132688.9675 135812.2389 128465.84 134976.5166 133708.0743 135806.9585 118582.4607 123259.5445 134936.9083 Indole 0 0 0 13020.95837 15537.48579 11515.65863 13633.84237 16742.60299 16774.36543 13723.46122 15919.34944 15229.45434 9652.324525 12080.14979 12319.10291 11841.01566 15407.33753 13447.99911 13641.41537 12917.28944 12555.77597 14005.58031 14198.12866 0 11790.29112 12575.64465 14675.05765 IMP 0 0 0 0 5843.541872 0 0 0 68857.47626 0 0 0 0 0 22987.83072 0 0 15223.22359 0 0 16548.45956 0 35825.29496 0 0 0 26662.32548 Imidazol-5-yl-pyruvate 0 24306.5672 27622.59887 0 0 32786.64731 0 34074.85342 0 0 0 0 0 33716.57642 0 27515.69156 0 28569.69088 0 0 0 0 0 0 36143.44077 0 0 IDP 0 0 0 136333.5158 130432.7399 120477.6657 121004.5677 135750.3832 129644.0071 128760.8116 131194.0023 138072.6559 121368.4322 120292.5907 124513.9418 151907.0747 146054.6999 126722.6632 127293.732 126955.6539 127347.5155 135003.7792 128094.4347 142042.9792 129903.9038 136822.0944 120180.5273 Ichthyotherol 0 0 0 14305.07388 20263.68483 25508.98142 15739.12481 21363.27799 29801.61216 28768.39554 23603.39877 34360.39844 0 18137.02831 25728.09234 23364.08017 25023.69582 20923.17198 19233.1955 19494.57533 19706.92008 28343.41263 21463.07463 27256.0659 18556.92975 27303.82229 14598.09407 Hymenoxon 0 0 0 0 0 0 0 0 0 28058.06876 36885.55489 37036.07222 30424.47908 21562.87821 23913.32882 11712.93402 12280.59735 11318.30887 11321.05708 11252.78239 0 0 0 0 0 0 0 Hycanthone mesylate 0 0 0 32673.40299 0 76554.22974 27655.69323 42570.70114 22598.48763 31975.67032 33193.82858 26160.97353 45754.8923 30234.31153 35980.56503 55890.46387 42928.53376 38318.01424 41831.41172 36272.41418 38249.83922 42961.6031 55456.30514 99878.46928 42602.35312 97121.16283 31069.58709 Homatropine 0 0 0 18916.99951 19982.47948 18672.25496 18079.40045 22895.62683 20504.38596 20694.77852 18478.64664 22066.1941 19133.73762 20838.82687 21381.04191 20387.86735 20804.47658 20301.96745 19363.43029 20745.75304 19026.40394 21789.52263 20161.49768 22489.46672 19608.39831 20689.63487 21372.43964 Hippurate 0 0 0 120780.6402 45952.92162 128277.7411 85414.78436 1876214.458 295693.2885 753582.5097 29840.2378 27558.17894 24591.59639 28555.55701 29525.78059 203114.2913 196640.0339 205611.3908 197854.723 211852.6599 24932.13198 66664.34989 79119.27678 12197.48449 103323.798 0 17027.99911 Hippeastrine 0 0 0 0 0 20732.06136 0 0 0 25741.7523 24113.5655 30213.60625 26446.84802 0 24920.21122 0 0 0 0 0 24582.05203 0 0 0 0 0 0 Hexanoic acid 0 12339.01525 12992.71933 15955.3126 16578.89858 17212.273 15147.632 15727.65681 17499.6311 15981.19128 13598.73618 17710.61498 16396.53553 16139.44318 16071.42933 17043.07976 16685.385 17423.20234 16295.80707 17023.81881 15767.84221 17456.20428 14374.17057 15713.05055 15998.72868 16411.2808 15775.05745 Hesperetin 0 0 0 12100.17036 11036.24912 13343.27454 13623.2863 14722.20254 13682.525 14579.42746 15023.93709 14882.66725 10765.86967 13659.98223 14542.76165 13858.98489 14692.0494 14860.09983 13736.18413 13423.22466 13666.89883 13522.27903 14659.92734 16125.57384 13511.89186 13673.55887 12883.21409 Hedamycin 46944.13002 68424.7754 67940.27766 25912.39909 28816.15332 31434.17574 26217.75779 30291.61446 27248.89444 25207.26888 26134.19669 28494.47916 20851.33816 27289.24914 28668.52708 30215.59184 30139.96935 29472.33774 28124.06836 28302.49192 25850.42735 30838.829 24271.26743 33848.12443 26700.94721 28734.96212 29709.44493 Harmine 0 0 0 22192.84498 21920.0148 22188.59193 21716.39813 22245.2341 20894.62111 21609.04471 20036.13244 22315.67744 18358.56467 22879.4501 20128.05539 23500.50977 22868.54163 22952.65865 22876.96309 23629.53271 21059.37302 22546.9184 21126.02337 24831.68516 21275.83505 23014.96494 20910.88059 Harmalol 0 0 0 36440.18606 71709.80871 25891.23007 31709.91971 20367.05353 17500.99063 0 0 0 0 0 0 0 18345.88834 19196.3529 18666.88338 18020.41108 0 0 0 0 27417.86186 0 0 Halomon 0 0 0 0 0 0 0 0 0 21280.04449 13875.84769 26169.71784 0 0 0 0 0 20222.91218 0 0 0 0 0 11417.71762 0 17874.38573 0 GW1843 0 0 0 13911.68718 12826.88941 0 11359.16966 13566.51612 10291.2576 10682.19662 11272.73535 13329.96229 11202.5105 10983.23563 10988.29156 11623.7253 10623.38563 9602.983152 11074.74956 12190.56559 12319.36764 22051.3189 11606.79511 12737.92255 12210.72144 12100.82874 13756.76117 Griseofulvin 0 0 0 17076.59869 17216.68362 0 10201.56258 17163.0141 21611.03907 16965.84803 13848.29619 12137.21177 22468.87879 16424.19285 15233.06829 14898.0915 14583.41499 14590.69455 14938.22613 14465.55262 11733.58102 0 0 16156.72407 17013.00932 0 0 Grepafloxacin 23175.34867 27889.98919 29464.0325 12066.71608 13451.03928 0 0 0 0 0 0 0 0 15379.63986 0 0 0 0 0 0 0 0 0 0 0 0 0 Gonyautoxin 8 0 0 0 28852.03038 26104.26368 27037.2406 29107.86458 29308.25027 18546.77226 25110.04472 27013.12958 26272.88647 30494.72515 25008.17115 30106.20438 23688.83181 27699.26051 27324.45374 25967.30453 26428.69229 30023.659 27249.78753 28764.67166 17204.10417 22626.44394 20377.58622 27745.29033 Glycerone 0 0 0 20905.02263 47039.64062 0 22212.44393 22495.40844 20395.83237 0 21379.37848 21343.57258 25451.2971 22939.919 18555.28632 18110.71462 56825.9468 21908.61201 20259.67949 19809.27263 27778.83298 17092.59182 19489.17608 15759.84159 23046.57076 0 0 Glucocochlearin 0 0 0 0 0 0 0 0 0 0 0 0 26376.39085 0 27624.19942 0 30316.99092 0 0 28330.06732 26893.80819 30187.02321 29666.88641 0 30030.71209 0 0 Glucobrassicin 0 0 0 0 0 0 17230.56282 20159.95959 0 0 0 0 19001.23187 0 19510.02401 0 0 0 0 0 20958.78563 0 19017.99974 0 0 0 0 Glaucolide B 6783538.044 8325254.068 8673837.47 4778094.97 5058120.043 5324525.505 4641435.885 4099411.598 4817537.626 3695789.098 3413437.345 4071627.413 3898139.541 4581007.361 4160777.525 4224074.436 4286421.069 4421371.132 4255912.876 4263399.886 4385881.181 4032342.838 4090804.93 4590900.355 4219856.306 3655211.392 4390011.299 Gibberellin A19 16044.31317 16238.40059 14892.87378 16642.17078 18907.67775 18807.07434 17569.63694 16484.86447 16733.33916 17996.85438 17300.47618 18917.60379 18442.05007 18515.26449 19129.62867 19469.84768 14747.24349 18100.26225 18832.26876 19599.03833 17659.3146 19099.6282 18562.41764 18947.60534 17459.29721 18520.37539 18468.28298 gamma-L-Glutamyl-S-(hercyn-2-yl)-L-cysteine S-oxide 26510.43941 36974.04422 39421.47623 34191.74705 38036.11154 40911.37207 32747.25536 43592.56338 30931.23506 36252.81436 35301.12352 38776.81919 37690.25655 33092.20528 39351.24176 38115.68413 39325.50913 37068.68708 37055.21003 41771.56185 36755.6208 40164.58231 36160.24056 42772.40196 42178.08002 34442.87945 36722.09621 Fumarate 0 0 0 211716.6244 230395.4516 113398.1391 142484.3662 232908.6641 250842.3222 152903.5611 115833.392 146227.5643 125541.2147 83010.00924 173951.5247 155039.3409 159085.2765 164140.4242 158848.1655 159208.0259 180890.6238 146887.3602 173479.378 101331.3245 179526.2016 111255.6236 220901.1573 Fulvine 0 0 0 0 11788.79547 11488.41346 10466.2334 12866.05507 12051.93735 11779.48616 12252.40366 13888.15106 11462.89878 11176.13432 12513.68853 11933.68347 12273.9418 11789.70445 10720.64524 12711.10414 11717.95146 12272.71516 11883.37846 12172.3535 10978.75079 10668.74719 12464.00366 Frutinone A 0 0 0 118375.0161 120749.0845 108468.0303 98139.193 79632.2846 82603.48971 80604.16511 79776.33988 77137.12932 72759.02729 97683.56997 99529.19732 91161.78967 94765.1735 88919.50822 94181.80023 90947.96512 75872.83221 97315.08383 78639.88658 98045.99935 85486.55281 86654.26033 72639.91014 Formate 0 0 60604.17243 54004.17952 55307.12049 55199.4098 57343.41454 55438.67364 55021.84284 56629.79542 55651.41904 53590.054 54609.89132 55971.44713 54102.38015 49313.94048 51101.64864 58253.57221 53431.73243 52608.28846 54357.61428 51986.92622 53993.44838 51628.66048 58121.21608 57145.17929 54352.17999 Fluvalinate 11158.77537 11823.24592 12414.87815 9404.615821 7927.718857 12227.83433 9240.824904 12087.22994 0 9219.568765 9410.289312 13196.10334 8598.277466 8172.18732 12854.70738 14379.2972 12172.18309 9264.694306 10253.40608 10298.17045 0 11625.80918 8907.616057 12886.15977 8651.348212 9150.792305 8536.937155 Flutamide 12764.97163 21082.00503 21252.31669 16912.4867 0 0 18062.34096 0 0 0 17770.02115 19485.84321 16864.83878 0 18020.43348 18698.48108 18336.84309 0 0 0 17743.56848 0 17443.50913 21710.12751 18502.04381 19897.50311 0 Fluroxypyr 0 0 0 84915.73361 86723.48585 39025.93427 62388.68467 62772.08381 75506.4662 45899.96897 34501.29186 38614.6063 41545.48981 31438.22176 45044.17059 37672.32174 45573.16967 52530.89572 56250.92429 55395.00397 53316.45179 45491.7736 52263.65666 35277.64433 63360.04495 41013.41994 77582.54132 Flurochloridone 0 0 0 36576.89226 38927.29276 37730.20328 38159.32312 37933.98348 36245.38179 41126.9282 37681.23338 42598.31693 38676.35164 37755.4277 37857.99901 35539.21518 38308.4453 38866.66415 37021.87049 37939.69874 39410.18636 37656.25671 35606.92799 34486.57507 35637.76629 38114.22859 37332.26649 Flavanone 7-O-beta-D-glucoside 15089.84475 15303.00528 14899.14508 12998.13306 13882.50654 13058.09554 13321.5291 14687.9996 12389.60017 13105.35087 13969.41334 13632.28108 13541.33239 12452.34349 13408.36684 14526.79915 12686.9192 12985.50981 14467.06204 13393.2747 13773.68805 12600.6121 14174.6392 14140.96664 13312.4551 13752.23385 12894.44456 Fenbendazole S-oxide 0 0 0 0 0 10036.39709 0 11752.31121 0 0 10504.11063 10578.6695 0 10041.24334 9993.474178 10973.27679 10991.9612 0 0 11258.25022 10261.66283 11029.49635 10290.46549 11599.94763 0 10401.29386 10023.73591 Etomidate 0 0 0 41467.69658 58203.64849 63882.06091 37895.38637 0 0 0 0 0 0 0 0 16583.90977 18918.77316 17042.20108 18013.78802 17099.64924 0 0 0 16884.52836 43569.62527 15364.65059 0 Ethyl 3-oxohexanoate 0 0 0 25746.84737 27064.2703 23045.70375 25803.49381 25300.49013 22590.64328 0 0 0 0 0 0 21258.08349 23262.20975 0 21126.65837 21573.06095 0 0 23310.1119 0 27483.65197 24255.43047 26536.48145 Estrone 3-sulfate 6749738.266 8595577.227 9203770.168 1859537.551 1919963.184 1919272.273 2030144.062 1954502.025 2334742.221 2384723.066 1729026.543 2744517.14 2787523.843 2279705.783 2378869.874 2010628.071 1995378.361 2298880.102 2169912.66 2025480.482 2800007.597 1631910.431 2665891.455 1986756.912 2008155.998 1554936.166 1941389.019 Endothion 0 0 0 65099.18593 67600.65343 57114.57093 72091.91721 82760.49383 67671.3862 69884.89352 83655.83312 78172.68879 74706.79989 61700.07403 72422.63877 76339.73233 71342.33806 70219.2482 70069.9077 73024.70437 70362.27841 76239.64898 69932.23042 58514.2397 74858.14963 67851.78067 70719.74665 Emetamine 0 0 0 13729.69244 20063.05656 0 27247.12962 0 0 0 0 0 0 0 0 9688.324702 9983.235843 9884.674961 0 10446.12979 11377.96551 0 9858.858409 0 38647.62776 0 0 Elloramycin A 0 0 0 0 0 18911.10648 0 21278.92809 13183.00642 30538.7014 11916.64588 13517.66495 24818.33549 0 17721.41092 17964.12772 16648.46708 17743.66733 17119.76933 17638.11783 36038.2412 22930.91515 26796.90017 14807.80551 0 14903.14086 23297.2819 Efavirenz 0 0 0 0 0 12848.92738 0 56716.95486 22272.07379 44354.05387 0 0 0 0 0 18783.12084 19477.06131 18079.04842 18409.26316 19935.09363 0 0 0 0 0 0 0 D-Prephenyllactate 0 0 0 21313.63302 25143.30823 0 21060.71162 0 0 0 21469.09857 0 0 19394.07425 0 19268.16082 19325.36494 0 0 17587.58591 0 14578.94408 0 15722.59364 24556.70731 17669.858 0 Doxepin 0 0 0 0 0 0 0 83482.68514 62355.63872 64578.02287 0 0 0 68229.54314 0 0 80085.66591 0 0 73363.42604 0 0 0 79325.01031 0 0 0 D-Lysopine 0 0 0 39108.44575 41808.85906 39119.30496 40378.72837 42609.6407 42790.2635 39944.85206 38667.90146 42570.32447 39936.30169 42104.0793 41667.85965 40650.84454 40810.71554 38678.34424 40701.40646 42253.05738 41885.07523 42755.31375 40559.91637 42582.108 39712.19295 42516.76582 40526.53139 D-Lombricine 0 0 0 32054.90155 31358.86219 0 26761.81425 0 21918.02153 0 0 0 0 0 0 13459.97089 9258.449338 13918.65145 0 13672.064 0 13246.16615 13085.90933 13730.6241 0 0 17924.9157 Dithranol 0 0 0 57172.46102 43947.51117 53792.94259 68872.55901 63204.05217 55925.26499 57809.01966 66347.02463 65219.87541 72574.26495 61977.01273 210892.4156 54619.30086 59046.27431 62093.05956 60515.56575 58075.68637 73925.71722 54983.92016 56766.97279 46088.88866 61982.76953 58764.04047 57062.06798 Disodium malate 0 0 0 42792.16814 41969.15745 49934.81215 44194.38738 53798.0762 44671.90969 52235.03957 57315.56261 57550.75794 48963.79064 45394.22056 50925.82857 52853.26024 57263.39058 46058.53752 48585.44847 48247.81852 45400.16371 55294.30168 51204.28661 48990.69708 48565.08054 48769.40174 46465.49068 Dipivefrin 0 0 0 18663.52179 12430.25654 17506.98236 20323.56305 36001.87887 22338.5769 39917.63111 49438.50257 45091.029 37855.01311 25623.97798 34661.08522 26936.78342 28019.67619 24413.62665 25524.84816 27474.13251 23767.59104 28686.9623 30465.83235 29414.11422 21662.66948 36089.73969 32200.46372 Diphenhydramine hydrochloride 0 0 0 14380.76474 38254.59551 16032.75144 16166.10094 18436.71979 13224.52723 16928.55295 16934.57496 18412.85207 15784.33647 17055.88672 16901.55238 17502.95627 16775.42683 16569.17436 17048.77394 15899.68598 16798.70483 18414.51284 16267.1054 18248.43638 15593.39724 17519.34006 16560.91786 Diospyrin 225197.5476 263539.3645 277110.708 205101.1447 206365.7899 192497.6111 195176.3426 212613.2731 193338.6669 187585.0346 221869.5525 187793.3421 185836.2142 196451.9599 190409.596 215777.8961 202906.4523 201276.7682 198509.3273 192036.0705 180559.2643 209048.8896 221034.5729 218379.3009 206388.4438 192447.4018 188005.0799 Dimexano 22943.98815 0 0 40704.06303 37472.29852 40841.73369 39896.90984 41722.42695 34545.14195 38590.6012 34616.52966 42753.04991 39502.88061 38482.05661 40663.03845 43598.849 40767.54032 40245.42176 39567.65535 42301.41238 37187.07292 41152.85879 37112.97004 40948.2011 37893.59041 35239.49001 41076.68087 Dimethyl telluride 0 0 0 10503.85244 0 0 12026.00674 0 12052.03894 9978.754595 10234.63029 0 11462.85394 10652.27111 0 0 0 0 0 9923.797544 0 0 10914.65965 0 11189.89734 10564.48291 11400.18384 DIMBOA-glucoside 0 0 0 0 0 0 15745.07581 19160.42843 0 16390.80445 17332.73788 23454.80505 22447.96393 0 20379.12634 0 14125.26154 15655.70956 16415.04191 0 18989.07888 0 17680.89256 0 0 0 13904.84246 Dihydrosanguinarine 0 0 0 12557.37712 14687.86535 24083.0005 16460.23588 33301.90982 25949.62182 62523.51178 40953.06181 55375.68922 52955.30132 35549.98913 57685.6407 30156.59452 33000.31749 34696.09175 29909.71589 31793.69391 36439.23674 34109.20868 30041.71536 18300.73688 11766.58568 19827.00901 28783.73989 Dihydropteroate 11973.06647 13335.09126 13804.95657 11922.46844 13383.62748 14409.7824 12060.18017 13585.44309 11582.27643 12769.62055 12094.65858 13720.37781 12369.08439 11827.27726 12417.31336 13825.57827 14902.37962 11881.63733 11722.83806 11909.31689 13609.26772 12224.34258 13394.64745 13038.20434 12250.45391 12763.03451 11822.62966 Dihydrolipoate 0 0 0 0 0 79605.36866 0 96917.67205 0 155539.1868 66715.55857 92320.64316 213246.0233 0 0 0 77172.33951 95892.03771 97887.98446 99357.74873 137667.9876 0 0 67780.62601 0 0 108196.1502 Diflunisal 0 0 0 0 0 0 0 18982.10106 15079.84623 0 0 18292.70256 0 0 15079.45573 17157.50716 0 0 0 15121.30685 0 16035.76437 0 0 0 0 12018.60225 Dicumarol 0 0 0 20615.13184 0 0 19914.49675 44497.25034 0 72574.09194 61310.09434 52344.05644 47553.99516 32734.45553 75736.27842 51974.68739 49685.04738 47067.43421 48636.73509 51084.24481 67655.4574 61603.42374 67246.20626 37088.14113 45369.37961 56416.87401 76967.99518 Diclofop 0 0 0 22575.64632 22949.97166 25402.92854 23939.43025 23836.53713 23520.94197 22608.32465 26962.14384 22250.89237 23412.12491 24436.42427 20963.99322 26333.69434 26138.30118 25701.59359 23627.30398 23896.04485 23887.95862 25366.75605 21276.44529 26441.43782 23843.79057 26668.68094 21444.11682 Dichlorvos 41692.63297 49159.74865 55109.70263 132173.9098 109293.1513 135004.728 131389.75 145948.5328 101878.102 47760.01262 0 118872.7851 0 120449.0748 111477.8287 122819.9516 0 129941.059 120126.6966 116820.7042 108378.252 0 0 104666.9604 134127.1846 155409.7416 110683.3281 Dibutyl adipate 0 0 0 47628.02166 233375.9019 106855.5807 40133.54225 0 17230.71528 0 0 0 0 23379.45539 0 31347.97509 29976.22746 31155.60619 30345.21673 31113.53468 0 0 0 18959.74496 73423.72546 14410.59676 0 Dibenzylsuccinate 0 0 0 15736.95881 0 0 13448.90748 0 0 12740.88813 15139.1885 15187.03663 17653.79873 13207.28708 12051.95651 12561.84693 10412.36878 10392.7213 13322.2552 11289.23807 10700.25157 10569.50147 13550.73225 0 13366.95123 9936.002345 0 Dibenz[a,h]acridine 42128.0308 47276.50726 47226.7164 51834.87671 54956.15069 56453.02279 48712.83735 60747.76953 54720.69939 54121.46007 54189.89234 62201.92986 53557.25666 52750.5276 56918.23604 57645.00905 57526.89828 55659.7853 53082.49965 55290.30528 55963.52446 60586.67009 53701.94846 58264.65159 53584.24038 55403.35894 57256.3469 D-Glucose 13609.55076 0 18219.26794 173557.5782 174422.7427 218939.8577 202873.6737 241331.6058 194753.8068 229874.2903 231885.6303 236228.7834 245231.0558 0 208545.5162 190280.2028 240500.013 207886.5277 199736.6582 196703.0291 266403.9798 206412.2911 212553.1539 173242.0051 197878.9673 198447.5332 202990.4644 D-Gluconic acid 0 0 0 83209.67212 110682.3288 86361.41822 98494.79769 52077.16085 43573.89797 48970.14353 58562.48391 52651.15292 63784.36809 64167.53533 78134.77139 60536.04358 62111.38479 58911.45798 58110.17663 58507.28523 14954.45629 49886.10555 51728.88458 42856.49108 67581.33683 39083.21801 49074.68048 D-Galactose 6-sulfate 0 0 0 37234.29766 40331.18336 24316.07233 48750.27268 52486.63352 38549.10257 40503.8877 46836.71023 45927.00457 43964.19477 34481.61167 45397.84462 32220.62572 36335.97883 39451.34789 38364.66656 40155.77333 40876.1196 37455.44838 41367.37476 22479.77785 40505.10466 31142.83019 45635.12323 Dexmedetomidine 70323.88887 85649.70106 80568.51754 82052.39304 91592.98849 74042.19457 88478.99116 106670.1399 82575.21074 96427.66909 90836.69564 113760.0292 90766.22262 100599.7248 96307.98956 98085.95884 100029.659 89121.91017 91003.64948 89283.55735 95731.81635 109772.2115 90986.60345 94549.19382 89100.75641 101330.2122 98861.2957 Dexamethasone sodium phosphate 50179.19942 53525.48842 55642.14141 52765.59392 52214.37762 55705.76955 51345.96019 55244.41087 49524.24566 53491.53531 55294.38857 57136.45219 49490.08614 53269.53192 54701.57372 56548.72088 56819.00053 53011.80284 52870.87237 53482.71952 52869.12022 58271.73235 52592.52066 55272.26885 55107.83946 52372.37485 52191.20485 Deoxyuridine 0 0 0 43919.88846 47847.18544 39482.11007 38643.91143 28282.68531 33067.96481 30823.14859 27361.98404 26899.32157 25202.83725 41488.27477 35091.79406 33720.0525 31809.4314 33860.20856 32065.85037 34300.86133 32850.7198 33347.11066 29745.34233 33365.9959 34367.96849 32876.50047 27354.39719 delta-3,4,5,6-Tetrachlorocyclohexene 0 0 0 0 0 0 0 0 0 5181.11504 0 4915.815853 0 0 0 3552.630596 0 4579.796346 0 0 0 5050.76187 6572.495055 0 0 4307.25712 0 Dechloroethylcyclophosphamide 0 0 0 48428.1647 48570.6595 52836.14661 52857.27201 0 57202.36438 55312.7605 0 0 69842.54654 55996.41975 0 0 0 56451.30757 54156.01196 56029.8135 56790.77194 0 58072.77442 0 49332.23465 54704.05504 56032.06477 Deazaflavin 0 0 0 64335.80188 56543.64304 55489.4901 67249.7823 45103.19048 19463.39104 19380.78968 34084.29546 21832.46526 24031.33514 34527.31662 32328.41669 39338.0074 41230.89246 39437.33722 37260.4638 39473.25114 46033.10811 34699.30929 48488.33258 0 65880.52701 31366.88681 35515.14611 Deacetylcolchicine 91613.47477 98204.21177 95538.97496 85171.75496 86007.51141 97785.11692 88302.05701 121629.001 87526.14442 97281.0603 97122.70115 116940.52 93771.82001 87940.65262 120636.5732 111421.1213 117689.6272 95985.53696 96664.30153 104757.2949 92747.52959 113125.0586 96467.6116 117999.8089 89619.39868 93929.46347 102286.7588 D-Arabinono-1,4-lactone 0 0 0 115262.4134 119146.7819 88259.20795 108497.5094 119242.479 114436.665 113057.4678 94887.09508 129016.9859 123023.2681 85615.40527 104575.9062 100800.8314 105715.4184 105688.465 107006.6458 103606.2936 107801.2317 109673.8042 108155.8127 74855.35044 93144.40496 92723.7622 111436.6431 Daphnetoxin 5825279.027 6930999.24 7223163.763 3703617.052 3892468.271 4114696.337 3523961.83 2971230.585 3578111.043 2848319.622 2463667.193 2924372.419 2781377.463 3378412.118 3052756.891 3075963.015 3082949.037 3247561.026 3288002.117 3214922.747 3224967.444 2976780.115 3023860.398 3285502.467 3323520.01 2835202.465 3258512.77 Dacthal 63376.11369 66756.31559 65536.12901 70402.60856 71952.3714 70494.43756 71214.94903 72117.69931 68895.71426 72001.14944 71415.11787 75422.4551 72325.14576 73932.64778 71105.09743 75108.69672 74287.4962 73400.71639 72530.75562 72725.61577 70083.74838 74090.82816 71415.33487 78099.36504 73146.36677 72567.15549 71765.60389 Cyanazine 0 0 0 26583.62147 28017.26112 29932.09301 26026.40406 35708.68935 29074.57527 27622.22288 32964.66219 34313.53044 26199.0112 28744.96731 32261.20051 33465.92028 34561.17331 26999.18203 28236.50665 30251.41804 30044.10858 35062.77771 26995.07635 37071.58491 27055.70279 29036.12059 29439.69471 Cupreine 0 0 0 18297.84074 31594.76218 0 24500.97716 15321.67614 0 19883.15089 31818.17919 41688.65261 27901.80441 16233.71566 23725.39438 18560.03628 18547.64774 17376.35181 17076.14751 18027.40804 14033.83866 25127.32246 16884.67537 20455.33551 35212.76798 23803.04316 20138.49613 Crotanecine 0 0 0 24292.36329 23650.4277 12768.95865 19659.31367 12445.06842 0 0 0 0 0 0 0 9187.652034 0 9243.708557 9138.741843 10040.11133 0 0 11157.51681 0 16590.43605 0 0 Creatine 0 0 0 0 7611.052898 37029.79428 26476.41535 26429.808 48022.37242 28368.00705 22867.93974 29098.87478 18077.17145 18461.64094 30619.81999 29146.95356 27972.57575 30693.85612 30979.61175 29450.0572 25699.3638 33766.20452 38011.2967 41521.65772 20143.5778 24597.7507 46483.17383 Costatol 10772.24489 0 15586.59382 9261.182591 9190.984988 9469.885668 10644.70047 8984.937315 9468.975557 9698.818449 8846.593968 8430.178594 10652.98331 8248.066633 11956.87267 8689.625461 9786.691312 9227.10628 9817.205715 8961.797908 9717.063392 8209.273954 9692.422144 7169.410704 10176.76553 9649.430024 8472.167572 Cortisone 0 0 0 71845.87571 66479.44143 0 44461.37903 67707.2304 0 0 0 0 0 0 0 0 0 0 0 0 82465.82738 170093.5612 135365.2514 70466.76984 113898.0737 53524.01204 77733.19358 Convoline 0 0 0 34241.99628 38354.48985 35683.26171 35171.77107 32335.58843 33006.71459 26153.84482 28103.98144 28630.63526 29030.10081 31451.73064 28481.95231 29753.73618 30312.71172 30237.36374 30995.20194 31706.94901 33064.79248 32330.86699 28703.09862 31171.42354 32439.84411 31026.7566 33080.70878 Convalloside 0 0 0 9016.418888 0 12397.91786 9251.713988 10330.30753 0 10925.64016 0 0 13332.87922 0 0 0 0 0 7647.184094 8271.045141 0 0 0 0 0 0 0 Compound II(R/S) 21154.55169 22419.98212 23683.41351 22934.20566 22980.44888 24661.67924 23718.80774 22165.56034 23220.30669 24028.39811 22197.30737 24635.97527 23595.55354 24280.35484 21891.53521 22085.66994 20263.73377 22999.45597 23855.6368 23675.40085 23573.18059 21779.33275 23333.24761 21091.77133 22520.72843 22880.79328 23625.18491 Columbamine 0 0 0 44008.09254 0 0 25486.94408 48205.60829 48634.67695 40178.61049 28843.19928 41056.02819 41286.879 23586.10732 41993.12768 39053.91413 40072.0734 39331.43635 38844.03519 40282.50596 39509.71265 33650.07463 53678.37222 45518.10607 38860.81622 54506.4123 41193.76306 Coformycin 0 0 0 43941.54542 40050.68067 28968.11576 46679.82658 48536.41235 28848.46451 25498.2402 64308.73423 47114.17078 55736.78312 57721.96915 40955.43002 46775.50059 50084.68848 44031.60685 41590.51717 46303.11981 30865.75028 35300.2157 43179.91611 23843.91004 59782.7004 42030.8058 30261.24566 CNQX 0 0 0 54044.23279 59825.69499 52470.63876 63856.18549 54262.58707 61952.11902 62071.08321 55724.98126 57385.60248 60075.55889 53783.64137 57752.3996 50392.56503 54245.41611 59202.6528 58862.92973 56825.56888 62263.36338 54410.57008 57762.58503 44416.21793 56664.3096 53605.25925 59637.52229 Clozapine 0 0 0 15230.8263 19450.72864 24742.32074 24817.82165 36247.14545 34850.26295 34228.25219 39137.57748 42193.2269 26808.63791 28993.52292 34630.67225 31387.61114 33088.04471 30715.27597 29007.12387 30950.59719 31792.32055 30270.18534 32998.19575 26742.07545 20566.9732 30405.34537 32659.47848 Clomiphene 0 0 8897.080509 0 0 10295.66888 0 11103.89404 0 0 0 0 0 0 9368.539295 8704.131178 0 0 0 0 0 10421.37709 0 9869.614521 9080.34695 0 0 Clomazone 52882.71148 57745.56278 54186.88399 53531.68928 53707.92049 52782.72211 51557.52255 58570.62093 49339.31915 51647.59254 50067.19079 59990.61309 52643.64607 56766.16438 58375.23267 58902.48639 58057.01719 55266.62376 54250.60278 59598.92723 52000.81895 59531.30411 53207.82598 59437.06553 52202.98961 52525.20837 57112.59401 Citrinin 56835.29678 78265.87472 70969.94076 86335.72289 92692.17682 91546.61621 87470.34758 93722.63495 93374.52363 92289.77219 95944.56202 101430.5664 85169.18366 97148.74542 90649.13758 88904.36451 90802.1517 87417.61676 88764.5961 95164.08741 94122.74842 93526.3462 93400.252 91990.15175 91906.41359 87498.12517 96342.02482 cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine 0 0 0 0 0 0 0 0 0 52568.63603 62581.26741 55366.4152 59291.46067 45813.66247 53218.30508 23644.60223 25207.66212 21344.28135 20646.21459 23312.2424 0 0 0 0 0 0 0 cis-Aconitate 0 0 0 117673.4803 103912.3903 82259.73312 124536.3087 57690.80597 86533.48233 0 127961.0517 121854.4484 65794.96349 138190.0046 186496.145 111360.107 103008.8754 99611.09936 94003.89394 90664.29019 44005.7192 120650.7043 107453.504 73730.83979 93718.33864 84676.47756 69773.61442 cis-3,4-Leucopelargonidin 0 0 0 129874.2901 142813.8755 106705.8042 243202.4471 162529.8387 122249.6257 128198.9617 157851.6302 204207.359 177710.7448 162716.103 202137.8494 143831.7402 151450.7946 155540.52 154247.6645 159187.2925 168885.0491 133385.213 168897.0334 93194.66582 172308.3992 123495.9931 149381.3207 cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide 0 0 0 21505.49688 21460.12864 0 0 23244.73282 22857.93223 0 0 0 0 0 18467.88382 19521.74879 19027.10065 17735.36783 18006.55001 16235.12578 18661.63026 16752.871 18189.6388 0 18361.60737 0 22124.44853 cis-2,3-Dihydroxy-2,3-dihydro-p-cumate 0 0 0 11144.48215 11498.20746 11347.2786 11254.75675 12305.8638 12111.68787 11727.65362 10978.99591 13759.25801 11140.48226 12568.77588 11682.56238 12216.35067 12330.71617 11441.79615 12415.20868 13290.42765 11806.4028 12234.72294 11646.22767 12597.35958 11017.02555 11565.21182 12905.8092 cis-2,3-Dihydro-2,3-dihydroxybiphenyl 0 0 0 23105.44339 21708.39222 27835.51859 33157.23327 36210.40881 33172.33232 30318.15307 34106.60781 36313.9504 58666.54982 27506.69925 29151.2964 26077.89421 28094.67016 29006.1943 28348.3055 28650.6028 37761.5897 24278.27848 30434.0972 0 18868.60154 0 28206.41764 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 0 0 0 0 0 0 0 0 0 67217.9813 76844.65073 0 0 58214.40977 68612.14219 68118.62738 0 0 61233.93868 0 0 0 0 0 49445.63744 0 52757.85796 Cinoxacin 1791331.921 2172720.08 2207893.639 913190.7393 844201.9309 1320583.097 1018758.743 947391.6944 1355467.281 1749280.61 1121793.095 1392208.375 1200506.743 1443477.55 1570072.343 1123657.783 1128975.385 1145822.335 1111033.517 1148987.154 949603.2381 634275.654 1342701.961 1289733.257 750729.6839 416760.0761 1254464.469 Chrysene 0 0 0 16935.06402 21071.2954 17437.37213 14500.24373 17071.39025 16160.4095 16647.64218 15259.00557 17208.67267 16626.58801 16183.73149 15724.96116 18801.04401 18040.15438 18914.35947 17585.90574 18751.05296 17443.14373 16890.45506 16772.17795 17553.10922 17419.22687 16650.07497 16336.49895 Chlorpromazine 0 0 0 20662.65971 21316.09181 23126.64444 0 0 0 17895.52019 0 0 0 0 0 18701.50354 19168.11265 0 17443.5209 0 20203.10856 17539.66371 0 0 0 17851.06797 0 Chlorphenesin 0 0 0 0 0 0 0 0 0 47291.11235 32728.02419 40590.9762 35110.22 40741.53477 39688.97046 0 68170.45071 0 0 69042.06847 0 0 0 0 0 0 0 Chloroquine 0 0 0 40454.41354 43594.74863 43663.33292 43274.28407 48158.61057 43864.51056 44356.70078 44031.98433 48653.8087 41386.2813 45667.93145 45314.53399 44845.38753 44098.48543 45088.2348 44939.15079 45726.98327 43960.26208 49856.92146 43895.17037 48477.72573 42061.43853 46067.25332 45702.04257 Chloralose 0 0 0 0 0 10244.25416 0 12354.70562 0 11465.49742 12244.21679 12375.77126 0 10589.42025 0 11493.20589 12485.85125 0 0 0 9568.200258 12868.11382 11009.91441 12687.73094 10631.22189 10140.88806 10695.94402 Chenodeoxycholate 0 0 0 0 21794.89442 0 26309.90429 0 0 0 0 0 0 0 0 0 10652.52362 0 0 0 0 13437.40334 9983.150444 0 50470.74699 0 21174.23975 Chanoclavine-I 0 0 0 19672.37549 39148.72408 13429.10583 21056.4035 14777.94571 0 0 0 0 0 0 0 13819.43589 15351.01276 14107.42212 0 12248.84183 0 16657.58127 12224.28462 12076.98011 14053.82911 12230.10797 0 Ceftizoxime sodium 0 0 0 46509.14506 22300.55854 98373.69661 34719.19268 104672.8762 92437.04859 120647.2535 21898.40915 99670.49861 94536.53856 32294.8389 118305.5242 69343.67813 75338.17509 86270.0951 75281.34628 78061.53622 70803.72184 39750.63674 109454.9122 122266.9671 59245.04091 80965.49505 146335.2573 Ceftazidime 44943.53489 62863.33758 63186.84406 15841.23966 13190.02966 28048.36483 18569.64205 18450.79911 27917.34446 45972.03424 26036.48037 32803.16387 24333.20915 33074.54522 42186.54456 24878.12598 24754.94444 22435.18859 22755.15817 22181.24076 15795.5735 9345.289611 30706.51353 32293.41107 12071.18022 0 25924.8818 Carbetamide 0 0 0 28386.91707 20236.44696 0 17004.91254 9209.215257 0 0 0 16302.86657 0 0 0 11963.92331 12024.38946 0 10782.23485 11192.5323 0 0 0 14680.24372 14669.8205 0 8907.181402 Canavanine 0 0 0 11362.3103 9968.622025 10982.12556 11343.36471 0 11284.18281 9952.442803 0 11011.95249 10175.8727 10079.94252 0 10147.41456 11041.70644 10992.01534 10732.22057 9295.657834 0 9989.386628 10591.329 10350.28914 0 10774.72752 10747.91462 Calcitriol 13711.89163 13757.71062 13842.98925 0 0 12027.83437 0 12715.99352 0 11771.91697 11475.3323 12578.00997 11538.28727 11697.70961 12506.82496 12179.0051 0 0 11074.13392 11706.0822 0 13162.83012 10913.58657 11497.30513 0 0 10594.43607 Cajanol 0 0 0 38593.57398 50362.02913 59479.26953 47365.19305 84339.5356 80586.32859 97733.58575 48202.5119 67769.90016 76528.53358 26618.49871 76214.74559 69220.97148 68253.02952 67803.48488 64697.99428 70292.62091 83241.03145 73804.73934 71771.57246 64476.06065 51924.19952 54203.20234 99583.23382 Butachlor 0 0 0 9020.7131 0 11515.87338 0 10670.71908 10721.34465 0 0 0 0 0 0 11834.26595 11753.38342 11445.32014 10613.0094 12557.47911 9933.151223 11731.6019 10005.52906 13828.40195 0 9874.386308 0 Busulfan 0 0 0 45568.26295 42268.89611 49875.83224 52317.94206 56736.06632 52931.26206 62768.93154 64351.62789 63449.88671 88956.37662 66736.56851 69974.69999 53296.06603 58139.27249 59628.97447 58696.33161 59008.82649 70336.91596 50806.84783 62601.16159 37512.41107 50895.95823 53208.52818 58250.55963 Bupivacaine 37711.3232 40807.89421 40184.39273 18496.02363 19788.15203 37284.74731 19240.62935 20490.22469 35052.15455 36167.30031 35268.63687 39157.00172 35906.54784 37256.12017 38517.92076 22423.40881 17912.9807 20061.40281 19541.58793 20404.6038 20305.70174 21217.38404 36744.85383 18584.82018 17380.50891 17259.27001 19330.8669 Bruceoside A 80958.15967 103699.1016 102323.2319 51399.14295 51855.97047 54869.83882 49244.55667 48703.64479 50811.6767 45584.64798 50897.3355 46190.27454 41929.39586 49608.94351 48636.77049 54217.80525 51758.56468 49341.05836 47462.63064 51532.87118 45135.4012 53081.12439 46776.03009 55669.34611 49966.21941 47657.81848 47507.52654 Brimonidine 0 0 0 12826.04958 14252.86332 25553.81479 14887.15751 0 8316.587276 0 0 0 0 13419.4623 16871.44995 0 0 0 0 0 0 0 0 0 15346.22594 0 0 Botrydial 24315.91257 24708.04604 25118.2466 22373.50681 24919.75101 24078.37198 23900.2232 9120.813609 23237.8132 24290.17875 24010.49374 17522.58405 24529.70762 23881.93731 24093.42034 26951.0735 19552.91047 23738.83275 24710.37837 24458.5172 24054.19722 22715.2665 23184.83521 20177.47209 24210.12865 25391.07081 24025.60714 Borrerine 0 0 0 79821.71304 117708.9438 27513.0892 91736.37214 49364.69624 30957.8694 60113.95554 86141.30265 105921.0377 83500.33477 60490.29798 77277.31196 65211.43059 64186.53104 58364.90926 57455.47712 58759.06705 33631.48448 57973.37193 41952.46564 48902.40945 123250.2165 54412.62859 62506.07784 Borreline 59977.42508 69776.56847 63876.14454 52621.58376 60797.22501 39044.91801 61952.36439 74117.9568 55926.14765 62611.19673 69356.12542 74992.90663 58414.6932 67796.65963 71221.77842 62613.44827 62522.34725 56523.55826 51024.41536 56816.89778 60539.50481 80738.17111 68253.22914 70714.49893 62090.57327 71904.26316 72765.05735 Bis(4'-chlorophenyl)methane 0 0 0 16779.34758 16538.08699 16596.20282 19559.94991 16362.00566 15970.58179 16246.73614 17482.93612 16767.74242 17459.84697 17917.76323 17468.63753 18432.40468 17380.71586 17813.28262 17564.43351 16882.70135 18829.05197 16175.79838 17170.17052 13331.10255 18643.60977 17554.09974 16816.90208 Biotin sulfoxide 0 0 0 18123.98306 0 0 0 4915.817166 0 0 8987.310727 0 0 0 0 0 0 8341.536238 6314.301015 0 0 0 6746.632774 0 0 8958.755775 7199.290203 Biochanin A-beta-D-glucoside 0 0 0 0 10998.95129 9798.852806 9550.396979 10930.95567 10630.59644 10320.40591 11664.79555 11539.37434 0 8592.67537 11095.96349 9114.794481 0 10041.09309 10065.96417 10119.7066 9693.564561 10471.33645 10388.53475 0 8361.391667 0 10798.1811 Bikaverin 0 0 0 0 0 0 0 36408.0027 23983.85369 49353.30709 38284.80262 35250.45205 30126.18457 0 52580.26109 31136.79797 32582.2337 31493.40934 32368.87214 32509.18297 47014.40004 40713.88327 47545.15435 21129.99565 28533.33935 34361.16021 55441.67318 Bialaphos 0 0 0 25463.52561 27715.0139 28316.58549 26784.30881 31676.74529 27847.78789 28929.01923 27115.90207 30214.6602 26733.88638 27999.24706 27503.99026 27439.23427 28927.65103 28271.57852 27687.38503 28793.33957 28210.00909 29428.35385 27890.58304 29266.95043 26894.23537 27647.52845 29863.59519 beta-Funaltrexamine 0 0 0 29448.93576 46932.04604 35349.38491 25651.9732 0 0 0 0 0 0 30416.90201 0 14885.22504 14440.8716 14313.89188 13871.77673 15301.48323 0 0 0 27085.78292 29745.05725 19654.01164 0 beta-Cyclopiazonate 0 0 0 0 38884.47765 20106.52497 13761.12924 0 0 0 0 0 0 0 0 19156.75651 0 6911.684818 0 0 0 0 0 0 12055.71847 0 0 beta-1,2,3,4,5,6-Hexachlorocyclohexane 0 0 0 42480.13039 38261.59808 35681.18114 44367.46806 36528.3306 38405.85183 33437.42308 35210.33654 30630.9713 35254.04917 38951.32575 28631.55722 33715.21215 34149.69909 35678.03307 35551.47547 34998.63906 35901.91728 34893.04411 32273.13996 32867.3004 40524.57351 38178.4384 36498.76142 Bergapten 0 0 0 0 0 0 107249.8178 0 0 0 215235.0755 191911.1084 231813.8004 0 171459.0952 195805.5048 180411.9848 181441.8864 0 160434.065 171417.5418 184043.8251 0 0 0 0 0 Benzyl alcohol 0 0 0 64733.73617 47274.40353 49650.22164 30766.593 58344.7002 67738.96361 83154.08462 61575.26921 47249.31972 94224.79257 64974.01443 54517.31131 49612.33793 50364.96144 53326.51893 51732.56343 55353.62745 52655.99445 30308.21836 35491.76089 45649.27474 49112.63572 27416.8581 36807.92253 Benzoylprop-ethyl 0 0 0 22766.30858 16958.05279 11504.21514 15068.99752 16712.36252 18756.9307 19566.31698 23664.09175 14537.17441 21252.24189 14951.97469 0 15500.28781 15795.20443 15097.98948 16225.54798 16540.80266 18436.76436 13009.09569 13289.21523 0 13513.71301 0 0 Benzofenap 0 0 0 24203.0558 26842.46012 29370.60907 30481.2659 27637.25134 28760.26989 34642.83059 30540.33106 37702.36121 30365.23893 27107.14217 29736.00276 28663.30509 28525.59055 29212.55514 28467.15296 29730.24083 33043.13935 29354.42524 26140.19856 20265.40707 25354.85734 27081.7241 26843.47054 Benzoate 12311.75917 17548.13545 18109.69651 21503.52992 23080.22665 22462.9948 22159.99753 23255.70026 21366.18338 23628.89102 21009.8464 22951.82976 24224.12239 23164.30738 20698.32672 23165.24905 24542.44346 23719.57667 24441.91257 24538.22348 22184.90886 22952.35767 22775.9653 24606.05561 21808.49743 22450.31902 22954.33605 Benzimidazole 0 0 0 40881.13864 0 36955.07923 33421.00308 35303.29878 30990.73443 30244.66327 32975.69402 25999.00696 0 31855.04877 23412.01246 31815.83824 31784.64704 32947.96639 31767.95424 32285.80794 25930.78205 31947.3199 28590.62087 33611.27112 39025.12864 24988.06679 31774.28198 Benquinox 0 0 0 0 0 0 11831.14348 0 0 13953.15184 11253.74214 10739.70848 9209.862619 0 0 0 0 0 0 0 10279.32068 0 0 0 0 0 0 Bendiocarb 0 0 0 16184.74114 16304.11102 14983.2162 0 12042.50229 18508.69804 30562.16153 25509.82152 22864.23243 0 0 13835.38443 12785.25713 11630.78812 12720.27062 11939.80351 12176.43819 10559.77817 11032.96509 0 0 0 0 8962.856491 Beclomethasone 0 0 0 11741.72793 41730.54339 13647.96646 0 13505.37485 14606.96675 0 0 18798.59951 10779.76478 0 11481.18424 13240.94215 13390.92223 15893.66332 13872.82388 14791.20284 28209.2794 0 11798.10299 24175.69068 10716.24993 13706.47121 31541.12666 Barium cation 15982.41224 0 19741.32384 0 0 0 0 0 39647.67727 0 44837.35359 54920.4115 0 0 0 0 0 0 45717.07175 0 43345.31733 0 0 0 0 0 45055.95944 Bakkenolide A 0 10425.14403 0 17177.08232 0 17851.78576 0 12286.87274 0 12134.94026 12319.39562 13393.85586 13254.96979 14699.9846 13467.55867 14652.61772 12982.27626 12628.97216 13328.19977 14078.65099 14085.30227 18259.63532 0 14016.80398 0 0 13785.02608 Atractylone 0 0 0 867701.3799 801196.1067 947005.6185 974988.8856 996503.0699 986553.4767 1021542.883 1091630.615 1005763.223 1340236.904 1061547.963 1034670.046 949891.8824 971902.9355 1010155.484 1001085.779 992432.2213 1101162.938 892670.6503 1054278.487 732794.9545 991855.6702 1046232.475 967364.725 Asulam 0 0 0 19961.50767 0 29236.3602 0 26880.97038 0 25708.03223 22924.63847 26672.31746 26129.92158 0 21841.43628 22572.56482 24442.59297 23150.78506 22794.78506 22969.13642 31227.49559 23037.1489 0 0 19495.21202 24824.42211 0 Aspulvinone G 0 0 0 18559.50181 17850.91304 0 30826.73074 17120.50224 16117.80267 0 19654.21001 22021.82732 19557.10068 21097.55276 24044.18768 16753.4813 17913.12019 19694.83432 18560.84689 19826.10229 17627.45371 16384.41348 20115.74407 0 23007.53306 16700.7594 16872.6506 Aspidoalbine 0 0 0 9648.565056 8995.864735 9140.451259 9585.410053 10543.28749 0 9309.07383 10117.01132 11203.29697 10003.55102 10773.29539 10289.75704 10418.24103 10154.10399 9967.587319 0 10808.07457 10477.12127 11282.57797 10572.26696 11317.68839 0 10035.11113 10835.83955 Aspartame 0 0 0 48010.72736 30628.13031 6127.598226 23404.84623 15901.12336 24738.55448 0 0 0 0 0 0 21892.77864 20292.80319 21036.2117 11086.71384 18090.549 23134.09252 23224.27743 27198.3709 15192.59833 26333.8186 13915.10134 26973.36715 Asparagusate 0 0 0 32439.45018 35019.75087 45867.79007 33542.67567 35520.92715 42924.71714 40023.75212 43267.42642 39283.62539 35291.19338 41064.63547 37992.80796 50485.36896 43346.6296 36574.9258 38901.64148 39224.14391 34095.51674 41889.31497 38106.05489 48511.33147 43450.0928 48261.37986 34845.31099 Ascorbate 2-sulfate 0 0 0 280587.0105 238661.6414 389318.0987 275026.5679 459603.7616 240615.44 392775.1521 510969.1108 362957.9811 371988.2323 332485.0179 541143.5177 367236.2882 392954.65 363209.639 348643.8991 357520.3192 653001.6391 367647.6365 446115.409 212507.3709 272100.6083 281234.6627 392890.6199 Ascorbate 0 0 0 74665.06198 44358.72531 65376.92731 72226.70813 80279.86196 40192.31233 106351.2572 77335.08104 92445.01714 104165.9635 86542.93982 64615.02846 66570.23974 70881.48154 73562.43394 70947.80695 70131.29198 99860.31674 56362.95949 48325.27033 72078.01102 63663.48944 68207.37836 76296.27486 Aryl sulfate 0 0 0 1459117.685 1245075.207 543598.6243 1071791.744 711641.4646 1357052.393 232460.9909 716999.2952 390803.8721 378536.1137 1021311.967 474977.3251 913157.0553 947538.2353 916976.7046 927610.0374 943341.7424 1520299.66 1064536.223 1229803.157 1011977.895 637786.1114 462441.8808 1254259.718 Aprobarbital 46833.5194 55935.89942 66173.96354 37698.00609 36888.53358 38158.95544 30409.2737 40730.62251 36766.32887 29168.12463 25080.16563 33055.95488 30330.25681 34488.79525 30397.33012 30542.37067 28893.91594 31443.73437 35763.6984 30917.31645 34951.72607 31223.85262 30349.21532 29899.44239 46862.05212 29078.37905 29802.28151 Aplysin 0 0 0 92072.43833 0 0 0 0 99200.87552 123162.7183 0 125237.6803 0 0 0 129059.3806 135364.507 115091.9529 0 112020.1772 132238.9163 0 0 0 120579.295 0 95899.32917 Apiole 0 0 0 21561.88022 22992.2097 23712.26555 22454.41663 26255.63945 23740.21289 23620.84004 24634.71623 27022.79524 21791.13749 23389.22276 24763.32087 25371.37256 27205.61701 25113.77637 24498.03046 26614.37599 24672.47994 26180.37055 23808.18238 25885.18324 21154.38713 23211.11796 24638.05092 Anhydrochlortetracycline 0 9497.581263 0 0 0 0 0 0 0 0 0 9834.159203 0 0 0 9761.304618 10299.65276 0 0 0 0 10462.3439 0 11762.14632 8988.709509 10095.83297 0 Angelicin 93198.82116 129905.5635 134572.9746 0 27792.33404 0 0 0 0 24014.13146 0 0 0 0 0 0 0 0 0 0 0 21400.94186 21884.82469 0 0 0 0 Aminoparathion 0 0 0 0 17325.15564 0 19326.92171 28578.59537 16676.37439 20114.70329 25071.13626 30998.01254 17787.25417 0 22962.78192 23958.08648 25770.10612 18329.71786 18146.43977 18840.92596 17906.30428 24824.18811 0 21134.60617 0 0 0 Alprazolam 14102.82392 17105.82735 17352.62883 11284.46192 12903.75717 14346.46212 12080.49397 15704.67793 14308.05991 14257.42345 12789.61736 16560.39009 12775.46015 13035.96738 15428.00582 15311.90687 15737.01041 13085.74315 12669.21896 12902.0053 13786.80747 15561.23342 13452.94119 14190.28003 12188.49454 11499.75904 14767.34109 alpha-Santonin 0 0 0 44568.58815 54938.46777 38614.72231 37742.25198 41963.02706 53793.99435 42886.67099 32784.3802 44834.08492 43641.99646 31280.23871 35041.11861 39077.86179 40563.29575 38033.77109 39702.60085 41792.07869 32991.42478 34858.2748 35898.16841 31198.93479 46621.73854 34492.86329 33285.73993 alpha-Ribazole 30918.22508 36745.27605 37735.80799 0 12831.3464 0 11686.07447 13760.93666 19717.44037 21961.45664 0 0 20559.38695 0 0 0 0 0 0 0 19584.25386 0 14271.67237 0 0 0 0 Allocryptopine 0 0 0 20225.72291 0 42031.90261 23454.25712 30564.97389 22687.88591 55597.85359 56108.72021 56166.04628 52719.5907 34673.89907 45888.62601 38967.85023 39275.76035 38441.17269 38166.65568 37494.46691 46250.60377 44261.33657 34233.46459 45717.71275 26782.75584 41085.81955 42297.46441 Agnuside 11725.18339 14711.43554 16708.42755 10835.33078 10620.65335 12817.2195 10895.21594 13086.72742 13346.65 12470.73726 11000.4094 14193.45968 9766.707525 11689.85128 12876.2794 13858.03979 12786.06251 12162.03527 11848.13203 11157.36748 11307.14444 11409.35221 12191.7056 13191.68972 9046.820788 10553.03812 12282.93704 Agathisflavone 7934.924517 9019.347017 7104.273809 7671.904646 8148.594709 0 7295.367054 8540.915489 0 0 9570.283591 8120.922292 0 7458.302996 9376.68403 8052.366359 10148.80703 8193.085363 0 0 8216.345705 9894.339276 0 9389.929967 8068.390187 8229.859309 0 Affinisine 0 0 0 0 0 0 15140.07368 15825.96573 9919.375999 0 15774.81758 13933.77872 11312.15693 12514.0833 13601.05121 13070.63279 0 11081.17649 0 0 10818.83962 19362.00673 13697.83789 0 0 13191.73994 0 Acetylenedicarboxylate 4364835.508 4408360.857 5070078.97 5878110.22 6006274.583 6666644.19 5967584.956 4707137.162 5807170.423 5778137.053 5038070.96 4821363.398 5219719.137 5983075.98 4394773.584 5188408.11 4272193.631 5590264.033 6322325.7 5813410.011 5287103.622 5030098.781 5303405.778 4394574.298 5313697.856 5370847.001 5219825.52 Acetochlor 0 0 0 9351.35727 0 0 9696.804459 11807.69276 0 0 0 0 0 0 0 0 0 0 0 0 11267.10906 0 9458.910941 0 13540.89998 0 9067.295722 Acetate 0 0 0 186634.4921 236595.9715 73953.13671 207496.5976 123045.6831 79425.12284 60206.62974 157247.7079 117359.4265 105692.3079 140756.8969 86349.46924 132597.648 119893.2166 127449.5829 127044.357 130546.613 68802.06861 103264.2299 106057.3069 82659.36606 248629.0782 119465.6361 95687.65847 Abscisic acid glucose ester 0 0 0 0 0 13371.80328 11617.89129 12846.02385 11750.28352 19621.66056 24805.99551 28941.69891 24029.07735 13164.1771 12264.92232 14558.1376 15172.95784 15822.38175 14336.83463 15116.13893 18638.71883 19344.11005 0 0 9448.171007 11703.85228 18537.18018 8-Hydroxy-3,4-dichlorodibenzofuran 0 0 0 37789.89564 38579.73569 41069.65727 37025.49919 30687.97168 36195.2925 36254.75305 38321.31702 37495.74302 32500.04128 39634.68843 34711.18258 42145.61139 40845.64448 35076.10578 35143.46154 35837.28748 30252.69934 37505.73857 34055.68857 42309.48882 36100.08048 40276.66907 34694.72679 8-Amino-7-oxononanoate 0 0 0 18507.21622 21900.93039 18222.49379 16739.71344 18157.10244 18301.21536 15659.893 15944.19703 17088.43671 15427.18917 17606.61561 15586.51528 36409.88026 36894.51093 36592.57715 36069.56686 37194.51455 17084.94126 17634.71009 16478.72007 20593.45265 15411.94832 17445.88021 16589.6497 7,3'-Dihydroxy-4'-methoxy-8-methylflavan 63199.82185 70609.17224 70509.77022 52748.95735 54446.67191 59490.03652 50216.60401 64988.03868 52214.17024 57114.74335 56345.30506 65209.89521 53197.26605 52718.23772 60832.43061 62641.9485 61380.51082 54372.72361 55713.01707 55940.69799 57526.02992 64150.0652 55376.67927 63874.35211 53251.64746 54358.57883 51562.96425 6-Phospho-2-dehydro-D-gluconate 0 0 0 29316.21077 34644.9749 27048.5963 40831.27371 45494.16906 35589.84132 34822.19582 37734.32914 39312.40299 41110.84415 28707.19246 44460.42992 35684.59617 34296.08086 36513.42762 36090.10316 34916.35097 37639.54518 34167.22691 38220.2621 22236.59599 34724.71544 29294.23955 37858.22553 6-Hydroxymelatonin 0 0 0 11571.61833 12315.93336 11784.11456 11308.05256 16610.10514 11160.80243 0 0 10658.17457 11418.22815 11387.0247 0 11950.9883 11163.16294 11506.34905 0 12984.28828 11655.3106 0 11128.20774 10416.55742 11710.63978 11960.62442 10753.25635 6-Hydroxyindolelactate 0 0 0 15063.5733 16977.30024 20318.62763 18782.10784 0 0 0 0 0 0 0 0 9616.282066 0 0 0 0 0 0 0 9323.09755 16875.44063 0 0 6-Deoxy-6-sulfo-D-fructose 1-phosphate 0 0 0 59300.07816 45217.1749 45012.22663 33506.27143 50727.97977 60184.6719 61437.72494 72940.49886 48366.54099 67659.56731 62562.91547 50435.88306 56050.1793 57008.18534 47539.79585 50382.47804 53064.29221 43460.50093 36193.47859 31973.20858 50568.01704 54083.07849 28424.96879 35700.34671 6'''-Deamino-6'''-oxoparomomycin II 1181103.854 1534728.563 1615455.559 695864.6457 711532.6034 768536.6333 665798.4574 713186.8275 726506.9391 626259.8937 634588.7278 689963.3428 576731.4401 706818.2542 683308.2679 702303.7482 702497.771 689103.1729 689514.7313 697784.3122 683580.6082 715891.5447 660392.4153 798824.741 667958.0675 671867.0701 694251.7424 6-Chlorobenzene-1,2,4-triol 45209.01036 50506.02796 52238.53475 57719.40969 54722.73035 55866.96959 56041.92861 58355.42068 56083.96298 56422.5386 54410.36294 55831.70488 57770.22494 60266.29827 54815.71367 54577.7123 57335.70349 57286.93592 55467.48431 56612.74004 55836.24131 54352.56348 53615.87138 55137.10454 56704.96493 57336.74141 54839.39405 6-Benzylaminopurine 0 10452.23738 10876.45897 10525.22352 10393.84397 10839.43157 0 10503.07166 10825.09949 9343.946723 8841.919978 10652.95521 0 10794.84976 10509.95031 10124.68954 0 10059.59288 9692.16576 11219.72709 10526.97742 9704.619969 0 10763.59122 10335.04853 0 10520.7882 5'-Phosphoribosyl-N-formylglycinamide 0 0 0 30650.02526 22669.42384 28969.27801 23247.8292 26534.42093 25621.4101 26447.34732 28734.25276 26011.10821 24513.83516 23093.3997 20129.27204 29970.47085 29907.0196 23259.18012 23947.65483 22372.49491 24661.22798 26565.3872 22392.58083 28370.66524 25884.3105 28149.64211 22716.25999 5-Phosphoribosylamine 0 0 0 9114.629108 10142.54442 0 0 16891.8862 11330.96501 12082.26627 11490.30741 14302.05952 10581.47841 11470.22564 10747.73345 12093.10045 12740.39486 11850.90197 11923.95466 11752.23728 11261.71252 12841.70705 11376.55971 12402.2226 10762.63911 12099.39096 10995.75331 5'-Methylthioadenosine 0 0 0 28861.72245 18601.34613 12329.35722 15475.70221 0 0 0 0 0 0 0 0 0 12910.55468 0 0 0 0 0 0 18593.4879 0 0 0 5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate 0 10278.21222 10435.19001 251761.2705 273703.3803 327840.0155 282132.3592 301513.9267 306321.8685 312469.0878 322779.3331 316895.7539 300368.3308 302997.4017 275828.5276 338301.1925 324842.2573 293799.5748 290827.0189 291505.0309 307527.6811 314328.0897 290527.9821 320882.4403 323110.4025 337500.7219 275642.4166 5-Fluorodeoxyuridine monophosphate 0 0 0 0 0 0 0 21930.99606 18364.55052 37228.6899 36198.72344 27935.74783 23756.86692 0 39579.55724 26614.71639 26583.81662 24349.77967 25975.85757 23450.67765 32549.41145 31883.31585 34641.94843 20889.47717 23487.16738 29667.37803 37025.60927 5'-Butyrylphosphoinosine 165722.3194 216939.2635 239867.7667 41418.66127 40137.93481 42572.53139 43082.66036 47965.04583 52397.46721 51421.96106 50866.34835 58608.35204 66318.96271 50035.76677 54222.34289 48783.0297 47968.56429 51311.13031 53229.84599 43837.69795 62773.21479 41114.76569 63837.09705 44832.43278 50017.63244 41241.30436 39969.56404 5-Aminolevulinate 0 0 0 62813.48746 61816.07591 35085.28056 52243.78294 36704.98561 36345.73523 40301.63898 38387.65488 32085.15621 47635.24105 45011.75685 36702.12768 40294.23115 40246.44238 40282.95612 42039.4629 41668.87786 43418.28052 31330.87774 35053.05726 33603.3454 40637.45647 34558.34371 34706.30726 5,6-Dichloro-1,3-cyclohexadiene 0 0 0 101803.1619 105033.4639 133504.7619 97949.68742 107251.5133 130344.2971 125303.0934 127728.1452 127022.6058 108597.5686 123328.5473 115987.0252 161425.2554 135437.5605 110368.4201 118602.9193 121260.9898 103664.7378 131356.437 116379.5886 151506.3491 128384.4509 146734.3927 104851.0453 5,10-Methylenetetrahydromethanopterin 1890334.458 2481523.65 2648619.47 750127.9902 797874.9748 946355.6723 741430.9267 941476.9862 909193.3856 877141.2448 813489.667 1024462.162 787131.3735 948789.7665 995729.4336 886500.6939 887932.1609 859177.2636 822564.6894 848466.2461 829410.8935 766270.6954 907015.9385 1014409.191 680082.2094 595978.7346 837962.7289 5,10-Methenyltetrahydrofolate 0 0 0 15397.28176 0 15508.43609 17027.27593 27810.99851 16790.30489 17250.32634 14209.19633 17846.55314 20986.57813 0 19456.73228 15320.70693 17254.57426 16203.66329 15910.43481 14158.386 20226.32592 0 24070.38846 0 17827.85968 18262.20722 17817.62301 4-Pyridoxate 0 0 0 29805.12854 22985.57693 22007.48632 27985.57537 0 0 17592.62604 18291.09864 0 23902.93386 20880.97761 26703.79528 18219.02865 18322.78863 16311.25606 18972.17128 12087.36387 17141.90688 0 0 0 19793.32455 0 15723.83286 4-Methylumbelliferone sulfate 0 0 0 46186.90978 33277.17713 37036.1636 23020.23175 41278.96479 47559.31514 56565.6104 49076.23908 36754.89982 60592.75836 43429.10258 39815.56891 38840.36283 38625.97371 10102.51856 38192.53856 37878.75549 36488.29919 25270.84391 0 34612.39983 37870.56894 21124.66859 26089.847 4-Maleylacetoacetate 0 0 0 41746.25772 43374.97783 25268.70853 41200.62761 27346.84494 24218.35177 0 31318.29886 25604.07351 0 0 0 28640.6346 27272.63686 26902.21937 26559.68172 28251.12015 25977.61026 23180.36028 25270.09775 0 35434.08828 20357.33951 22252.88131 4-Isopropylbenzaldehyde 0 0 9300.167143 13707.42191 13647.62141 13065.72995 12955.275 12200.44506 14354.53053 14301.94076 0 12825.51072 13723.41377 13473.2324 0 12507.59241 10936.10727 13102.76295 12996.93572 13845.11505 13860.41154 12894.35535 12760.09243 10475.09235 13187.98334 14356.62237 13814.96837 4-Imidazolone-5-propanoate 0 0 0 18039.11538 18137.99515 0 0 0 14007.58395 13036.99081 0 0 0 0 0 0 13402.39167 12144.68496 0 0 0 15005.03881 0 0 13039.02845 0 0 4-Hydroxyphenylacetate 0 0 0 10894.96978 11512.97487 11303.23786 10737.44941 12126.08769 11704.76612 0 9499.870983 12583.98908 11338.37053 10962.45861 11480.15213 11054.28994 11202.02806 10820.78799 10748.27405 11132.31588 11265.89487 11873.22586 11882.90098 10745.38916 11366.01629 10200.5771 10289.36004 4-Hydroxycinnamyl alcohol 4-D-glucoside 0 0 0 20415.94327 13979.20299 14124.37601 23723.96846 0 0 0 0 0 0 0 0 0 0 0 0 0 9455.607543 0 0 0 18090.41311 0 0 4-Hydroxybutanoic acid 0 0 0 0 19620.14097 0 0 37000.42836 0 0 37572.93446 0 32019.14049 0 24960.2181 27083.14886 27790.97055 25718.69147 0 0 0 30469.21304 0 25563.18425 0 0 0 4-Hydroxybenzoate 13827.8788 19645.90874 18189.42785 44531.66116 37036.94882 33487.18406 31954.01405 50858.3811 46442.35452 43339.08285 26792.00141 27716.31446 25415.18477 28721.82706 32846.75624 31454.76381 31983.77387 32648.40062 34981.74429 33808.86114 24767.26017 28581.81838 28354.04881 26338.99774 36565.67903 23796.08696 27735.1428 4-Hydroxy-6-methylpretetramide 0 0 0 274910.2278 179078.847 345620.1795 184938.1193 417496.0484 309107.9251 264969.672 197217.3038 369231.0892 301760.8645 203512.0442 267328.3283 384977.708 386301.0704 329332.3397 330566.2669 373010.7176 349962.0674 426066.3574 296035.7102 490202.0892 362618.0641 666161.6008 372216.7807 4-Chlorophenol 0 0 0 33694.36876 35886.96943 45417.8312 37914.93176 47693.19054 34321.81985 40323.67395 43651.8999 45859.12965 41836.43027 34713.47171 44942.94335 41414.02377 56695.44057 37385.16021 36984.1701 42660.73997 43529.28049 46391.04108 37744.35876 40040.48501 34327.63438 37933.73583 38143.33251 4-Chlorocatechol 0 0 0 39876.63271 42144.90356 31987.76164 45161.23503 23501.33571 33540.78769 0 44256.66379 47640.87497 29254.59041 48082.95144 71572.86359 37787.79222 35541.63974 33877.59862 35336.43484 36617.34231 18636.36692 40453.79244 36660.25674 29693.69591 32885.09866 33062.95537 29402.62217 4-Bromophenylacetate 0 0 0 44548.85306 45543.3272 31272.35425 37432.68407 46193.69844 48286.58822 34437.61215 33534.06305 36306.45361 33361.72421 26680.23464 34794.06019 37451.80254 37957.07804 37905.88891 37163.15825 35882.17981 40725.87481 37482.96915 36665.22033 29816.28144 42107.05782 32188.52973 39035.09439 4'-Apo-beta,psi-caroten-4'-al 446506.5068 554642.0495 586183.7355 247809.5567 259008.269 271540.4719 235917.41 0 0 0 0 0 0 0 0 0 0 0 210607.0825 209309.3111 0 0 0 211047.4831 0 0 209933.0767 4,5-Methylenedioxy-6-hydroxyaurone 0 0 0 0 0 0 0 22122.8475 0 0 0 0 26609.31264 0 0 0 0 0 0 19816.84997 22784.55938 19779.1705 21939.92001 0 21391.21524 0 0 4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole 97138.23902 105743.8077 103227.3548 105518.1635 105624.7776 105920.197 99311.00386 102658.1257 103704.827 98261.95805 98860.21476 99311.86244 98194.87213 98425.53041 103005.8363 99934.58864 91971.98743 105266.0246 99466.96909 107790.819 89262.15167 102987.0969 93706.92843 92293.25106 98135.95589 95011.37173 106846.3578 4,4'-Methylenebis(N,N-dimethylaniline) 0 0 0 75425.34264 118670.2503 56151.91883 65206.5664 15000.95646 19483.08799 0 0 16643.2987 0 56024.94941 16095.72325 33565.35422 35725.38322 28849.21719 30207.7888 31891.51639 0 25201.89496 14801.79514 68457.57263 149714.8296 43620.70469 32952.40475 4,4-Disubstituted cyclohexenone 0 0 0 89582.01847 74362.01294 175332.2148 106254.7175 137421.9446 99522.77788 254447.1568 232241.8949 245118.3202 242680.7917 158240.0745 193944.2365 167740.8074 167878.0138 168409.1204 169098.6909 171584.4855 203894.4092 184551.688 149606.6225 181789.2335 107519.3742 174244.4838 204444.9359 4-(beta-D-Glucosyloxy)benzoate 0 0 0 18985.05581 0 0 0 16077.81638 0 0 14088.19907 13891.85606 0 0 0 14005.25378 17104.64192 0 0 0 0 12661.05979 0 11094.30471 0 0 0 3-Sulfocatechol 0 0 0 89282.16585 18221.21184 0 18608.85135 15231.10266 35814.84445 0 0 0 0 0 30032.97263 22736.48903 22476.09626 21372.14063 21475.25646 22722.57411 23610.73016 0 17810.32223 0 50216.47353 0 0 3-Phosphonooxypyruvate 0 0 0 52175.8403 59202.9935 64677.45166 67632.16377 61653.3756 62383.36725 60736.19572 54207.73859 50516.51174 56324.15317 58843.38895 43964.45089 43377.8717 0 64129.62911 60679.65495 65061.95587 64799.15385 0 59810.50763 0 61039.7028 58743.11146 64760.79346 3-Oxododecanoic acid 0 0 0 120825.7978 146991.2578 38616.70689 100136.993 105533.7895 52386.90757 97670.86325 108514.0354 132113.7999 131926.0898 57656.32584 88704.92766 102154.6085 103699.8185 93632.02474 92931.46226 96705.57716 101585.0168 109520.2212 66521.2154 100736.403 146831.1699 92694.41771 89323.66058 3-Methyl-2-oxobutanoic acid 0 0 0 366127.9111 344168.8363 277814.4581 292605.1621 321566.9197 254823.3139 354615.5845 352654.5595 313586.4712 367061.3517 289398.3347 289858.1143 314440.8204 311773.6063 310409.2472 307824.9774 323490.9668 316408.8693 341488.1899 245028.5264 298308.3165 337010.4148 290385.3615 271329.6398 3-Hydroxyquinine 21111.64095 32099.57311 31900.01269 25510.19012 25080.69073 27135.80728 25043.04925 30386.3214 28084.28674 26467.97866 25985.90204 30184.918 25029.26446 25587.56318 27657.97975 27679.23966 28525.9298 25805.01905 24874.54111 26483.8819 27874.41157 28132.34757 24332.81922 29601.45322 25522.55786 29688.5737 26755.72292 3-Hydroxyhexobarbital 51105.82915 78727.2705 79601.47907 65446.98313 69819.34895 71432.75612 67177.57982 74459.57134 69751.93154 67497.78057 67847.64477 74172.67405 67127.15401 71349.51254 68011.77784 70330.24921 71918.38588 70324.03325 68986.48901 72820.82171 69099.41421 75301.30289 67071.52895 69463.30231 66498.56147 74973.58241 70192.41392 3-Dehydroshikimate 0 0 0 0 61578.03181 51891.37327 63394.5911 81519.18666 73417.40975 64262.88187 75557.50165 78366.83755 60300.11067 67296.94482 50342.63934 63707.46285 66251.65483 61319.22976 61949.10189 61370.52733 58508.85642 68215.25972 69128.40391 66625.80103 66122.49464 67371.9107 63081.1693 3-Dehydroquinate 0 0 0 91558.55766 115630.1587 91302.88077 79438.65256 114092.9341 87216.75565 102804.2236 74401.79427 104297.3719 121608.2507 74447.60083 109614.4094 87113.46637 86507.54511 85155.49193 84908.23445 96037.2208 106293.3733 97784.92541 104231.681 64226.40446 65835.71153 74590.23033 95741.98807 3-Chlorosalicylanilide 0 0 0 18150.98911 0 19468.20835 13977.50868 127254.0783 39013.4944 79794.93004 0 0 0 0 0 31305.93621 30940.58446 28131.88729 28713.27391 29485.14136 0 11134.13665 12457.31299 0 16188.3422 0 0 3-Carboxy-cis,cis-muconate 0 0 0 74276.74073 71199.45854 69914.98452 71034.31317 63713.89168 73280.27427 72647.9669 68289.41982 66274.80807 69765.08873 72027.98855 75508.78532 70325.0395 73798.90772 72543.65575 72236.82047 75086.94531 74870.36376 74113.07742 72177.58928 72568.66503 71946.13077 74797.15681 69422.7933 3,5-Dichloro-L-tyrosine 0 0 0 39049.22074 48213.40333 47480.15417 42438.7917 36075.47893 46984.78814 43552.67312 47243.96311 42329.13556 44526.34711 57972.14167 36609.14683 36224.31454 38888.56728 45204.78118 46287.41616 53525.06491 34581.44487 40243.74778 39103.30162 45889.22487 39060.80282 42749.90513 47597.78581 3',5'-Cyclic IMP 137824.5087 169064.0797 171855.696 73005.47626 68747.92447 106713.5622 76048.06815 79604.13586 100452.4983 121783.3818 95051.06227 98964.92207 95441.2631 105976.5882 124740.6924 91484.28636 96033.51522 95215.51419 92756.05151 87331.52441 72808.42772 58752.18997 108585.1406 113307.0665 66103.70263 39907.85533 98581.31852 3',5'-Cyclic AMP 0 0 0 14605.83222 11348.79097 10989.39229 11999.42639 13914.03405 14627.9429 0 11311.96495 0 0 13712.25712 11745.1237 11913.77703 12040.34069 11252.15398 10329.58965 11323.77162 12228.64456 9735.10222 13859.32413 10566.23148 0 0 12052.98939 3,4-Dihydroxymandelate 0 0 0 47128.83408 46365.22573 37278.7566 37895.33078 41993.5079 35029.0768 47514.14851 48566.15705 40880.31945 48842.29831 38332.13599 37775.86646 43961.03433 43460.8781 42586.75269 43463.74004 42141.62481 41929.52209 48044.88861 33356.28931 43817.38572 43989.94405 39643.79531 36011.61595 3,4,3'-Tri-O-methylellagic acid 25097.85513 25247.87593 27823.78679 31625.94851 30547.02817 30491.28208 29546.12168 31085.70885 28759.79426 35249.45085 35104.07516 29959.50293 31666.17263 30321.2182 31601.64217 31925.24808 32709.16703 31054.72862 31617.09364 30682.83808 30161.7252 34745.50798 30205.37477 32254.8905 33277.56405 36348.96656 31085.22701 3-(4-Hydroxyphenyl)pyruvate 0 0 0 34733.93239 0 0 0 26532.57577 0 50125.18834 60619.63104 50781.93941 0 0 0 0 31578.04435 0 0 0 45049.24002 34896.56754 0 0 0 0 0 3-(3,4-Dihydroxypyridin-1-yl)-L-alanine 0 0 0 38953.63992 38020.56399 52607.36321 41527.5617 81862.01704 54001.40483 66761.9011 91514.07159 90694.03873 47857.51743 47628.37183 78182.83953 78273.87082 85888.40711 51184.50274 47772.15411 53926.71173 62219.51718 78839.32079 45008.89526 76773.62827 41059.67069 47099.98491 44815.18357 3-(3,4-Dihydroxyphenyl)lactate 0 0 0 45675.98788 48234.79748 39897.4122 50056.06454 49888.93183 37816.27713 68778.10129 75077.42302 60636.133 65984.20745 49416.24981 49603.25335 54717.21657 53703.62624 48489.15319 51472.30722 53999.01425 44410.81344 51377.78206 42262.95323 40803.63213 63530.89166 49725.7362 42806.9013 2-Phosphoglycolate 25187.78211 26724.83655 30019.14451 34173.93233 34289.50022 31387.23365 34528.3948 30935.58657 30167.27303 33175.58238 33793.49124 29379.34487 33579.3959 31606.75698 32005.86112 31247.71241 29456.95653 34954.2521 33411.03031 33121.64251 32954.73639 30395.38691 34516.02619 30542.43324 32860.51436 33646.58044 31848.64941 2-Oxobutanoate 0 0 0 157258.5057 159320.6407 100861.925 136600.3636 120017.1075 177061.6124 154023.0964 102756.5443 134395.6498 161019.6681 0 0 99940.0191 97903.36777 161744.5783 141059.762 131597.6836 158551.8729 109343.2332 128528.4428 66734.07127 134626.0775 147216.3799 150373.4133 2-Oxoadipate 0 0 0 458043.5699 485326.9356 130517.7763 129218.8491 148434.4053 174605.4408 105367.8685 99956.12021 113340.5247 75608.59429 84217.30295 75924.05213 133713.6279 141396.4864 145744.613 149635.4828 150521.2871 86664.11128 119125.3252 108128.7311 73705.57078 165394.5552 119601.1067 119659.4771 2'''-N-Acetyl-6'''-deamino-6'''-hydroxyparomomycin II 471870.2948 655670.6398 672952.6099 262882.6087 270908.3643 287885.9367 261795.8925 279865.6291 270426.907 240764.4073 246679.9894 265643.8728 212976.4952 274266.215 258207.8713 272484.8116 276164.2801 265348.7307 265796.5854 272693.5781 262482.3823 285839.8085 247089.6848 309481.5304 251985.0092 262592.3551 273804.4385 2'''-N-Acetyl-6'''-deamino-6'''-hydroxyneomycin C 0 0 0 0 0 0 0 18913.06765 0 34850.93333 28326.90908 23521.04279 19082.19276 0 19915.6805 17191.46577 19742.62983 0 0 14658.87014 14932.81635 23148.50728 14488.46118 16789.4244 0 20694.79294 18879.35506 2-Iodophenol methyl ether 14576.54275 19047.37695 17705.87892 7931.910745 15789.29863 13521.91635 13133.74931 14049.2949 13111.6433 17653.91975 15326.78281 24220.47586 18666.48954 17375.2963 17083.46478 16140.58328 17121.08963 20815.33852 12210.34548 15942.44641 10649.41854 19339.04133 24323.98807 12491.15602 17448.17606 19568.11859 15071.45835 2-Iodophenol 42929.87638 52026.81261 50431.04091 59861.29899 56847.05786 80513.94888 56397.6091 58922.39561 52385.05518 70066.40558 73755.78715 59941.12632 66683.8944 56904.89809 67036.57012 68713.8425 65509.42176 62650.73648 69132.08117 57736.56652 55718.69529 71659.92792 65562.98625 67917.70213 65927.93269 67651.69663 57752.36837 2-Hydroxymethylclavam 0 0 0 27963.96243 31597.78653 19407.82202 0 20943.46477 21279.9285 0 16901.67682 19146.79163 0 0 0 18023.10531 18393.26652 18990.83402 18733.61018 20484.74493 14383.73819 0 20079.39377 0 21656.28351 0 17514.20081 2-Hydroxyethanesulfonate 0 0 0 102023.2326 97313.32137 126155.7646 97383.02194 128133.3222 105417.9852 121318.0684 125305.8136 131912.9656 115125.7716 106727.7453 134314.7584 122231.8009 160142.2561 99139.86604 112443.2126 114393.394 126562.6925 126483.8855 105965.6349 111059.1936 98276.29243 107699.3614 114518.2607 2'-Hydroxybiphenyl-2-sulfinate 0 0 0 9843.759938 0 8744.203102 8142.41823 0 8397.416059 0 0 5752.688078 0 0 4931.800704 4837.73749 0 8993.788965 0 8818.961448 6774.586697 5135.612722 12699.73143 0 0 0 0 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate 0 0 0 133057.4533 137662.1341 152090.3974 148950.7219 172052.5382 143488.6301 169684.9092 187285.8578 195324.0055 157729.3243 147191.4952 169290.6171 176536.4387 180159.84 149230.118 151260.0485 154440.0152 162166.4626 172819.3342 139800.7786 148758.2195 137260.2764 145072.7606 143186.6104 2-Ethylhexyl phthalate 0 0 0 29613.65628 30591.6682 30443.38929 31696.16634 31047.26222 30514.41078 29656.00611 31204.42773 31374.52501 0 28847.87599 32070.04649 30600.60984 28899.22491 31980.51348 26515.37397 31644.65351 32117.4666 39955.29951 27380.74272 36469.31376 27157.62828 29619.45291 35189.34204 2-Chlorophenylhydrazine hydrochloride 0 0 0 0 13943.79685 0 0 0 0 11961.06065 17000.45244 18862.11586 12763.93845 13913.33697 13333.7702 15988.55196 16544.96591 16320.11032 16711.48876 15018.65464 0 19350.75631 14417.73727 22499.04216 18787.3251 18230.44093 21723.18566 2-Chloro-cis,cis-muconate 0 0 0 126700.4815 128969.8764 140532.5069 129246.1933 151804.7344 135369.4467 152023.224 168199.112 161810.4187 145477.1136 128539.022 151634.6013 151645.7206 160478.8915 147943.8293 144668.1573 149626.5041 134465.3754 158300.353 152811.0133 139884.4316 140473.2581 142233.3587 135895.7845 2-Aminoadenosine 0 0 0 0 12408.17259 0 0 6149.721487 13394.27268 0 0 0 0 0 10186.72215 0 11052.82607 0 11231.57853 9544.982864 0 0 10433.0536 0 0 0 0 2-Amino-5-chloromuconate 6-semialdehyde 0 0 0 20227.1489 28179.45658 0 25091.1627 13112.86875 0 0 0 0 0 17337.57181 0 0 15497.58538 14737.68217 0 0 0 0 0 0 35687.03741 16981.51684 0 2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha-androstan-3-one 27309.65864 29840.07278 32097.03282 24860.06989 31282.12619 26140.05916 25611.51499 27852.96685 25057.97497 25341.48748 25928.80839 26908.68913 24072.33895 28840.80968 27566.51504 28419.10964 27183.46201 25527.85723 24884.37724 25838.15538 27115.3596 28134.998 25777.48575 26882.44742 21979.15867 25285.62921 26874.87773 2-Aceto-2-hydroxybutanoate 0 0 0 0 0 0 0 0 0 37395.11461 20399.78429 76336.58936 19852.94293 0 0 0 0 0 0 0 52857.84159 27189.61036 34040.1842 0 0 25476.21551 0 2-[(L-Alanin-3-ylcarbamoyl)methyl]-2-hydroxybutanedioate 0 0 0 28886.5533 25586.85009 25055.03531 17489.33793 16954.09253 16699.92968 18523.98387 19629.35005 15836.89029 15227.66098 20316.73713 24831.64376 23512.6161 22541.3906 20102.81165 20265.97238 20015.1203 15761.07864 27487.66132 21566.10784 23076.77526 19452.09473 20291.73507 14838.11428 2,7-Anhydro-alpha-N-acetylneuraminic acid 0 0 0 0 0 0 0 0 0 0 31643.08487 40065.81002 44671.70107 0 40533.65731 0 0 0 0 32663.77371 35888.11496 0 33851.77783 0 0 0 0 2,6-Diamino-7-hydroxy-azelaic acid 0 0 0 84660.54946 96834.84023 90328.00115 94086.54721 92965.53135 86426.12978 83710.49291 85947.56184 104238.9205 71843.59324 92433.68322 107043.0203 97325.59409 98534.61556 87205.19181 86343.57206 93298.96988 87022.72936 114252.8993 90286.86435 113128.3194 89512.65929 102948.8859 105022.0724 2,4,6-Trihydroxybenzophenone 117591.085 180258.0409 182653.5215 41728.60608 41492.17936 43224.70814 39471.39757 38435.27885 45203.8571 49549.93495 38013.54996 42444.91491 38411.87402 45578.57616 39728.31157 39651.23883 38760.266 42514.28745 41489.91825 40380.93438 36303.72686 42646.6869 38416.74266 52855.70179 42141.64267 39175.76977 45241.15658 2,4,6-Trichlorophenol 79130.18062 84823.06814 81943.48393 98900.78245 98353.02008 95146.11564 97080.15818 95796.80167 97199.53753 92237.88692 99380.06917 90766.22175 105471.537 99173.47296 97846.77979 97912.38815 95831.50016 96252.4637 100223.3498 93888.51959 102492.6095 100463.5689 97323.65832 97226.43862 94906.72215 103844.1956 99969.33492 2,4,6-Tribromophenol 0 0 0 93779.12548 89244.33884 78738.78188 84656.32388 68479.75978 75386.5924 77038.12686 87846.35162 70074.797 63211.90741 80230.9973 59306.6356 73234.29797 76034.40401 77116.70086 80061.83498 75788.47923 72113.21897 84846.50395 70239.82419 83404.00267 90782.51331 87096.30819 72381.36253 2,3-Dihydroxy-p-cumate 13958.03285 17449.13519 18620.60528 19610.60083 22223.31258 17283.33123 24800.54733 15137.70979 18382.12558 15106.50459 18006.89278 0 15951.31264 17244.52909 15604.08994 20068.56714 14118.50899 19782.38216 18159.6648 20690.75284 18464.6757 6412.926691 12302.19021 17231.72254 21580.39999 21215.08354 21076.63003 2,3-Dibromo-1-propanol 234049.3263 250340.3197 246672.1599 213639.4271 211560.0251 165554.7315 220119.1213 253732.1653 220997.0742 227207.0008 237894.0811 255145.7181 220627.5459 222673.9163 246191.4166 253194.2182 247472.2214 234628.3079 227044.415 222030.8974 229937.5479 248896.3036 241144.0834 255521.3994 221045.4506 236009.8075 212952.6047 2',3'-Cyclic UMP 0 0 0 138512.1058 112550.01 45725.489 168302.1794 48727.9188 86763.59574 0 221972.406 104437.864 61640.28101 148520.8695 77205.96109 197691.4174 132623.6412 86978.1282 85372.4943 74098.09427 56817.57419 142925.7598 70848.36771 71360.01547 194277.1667 135658.8754 41541.30465 2,3,9,10-Tetrahydroxyberbine 0 0 0 8094.014986 6574.726628 7543.614759 7930.544959 10359.53223 12913.60388 9973.884783 0 13205.96923 0 7821.184136 8537.978339 0 9440.76202 9682.068535 9565.49493 9780.175484 0 9216.189672 0 7239.989223 10883.6757 12992.76976 0 2,3,3',4,5-Pentachlorobiphenyl 45962.64562 46263.2761 47782.34647 53704.45797 53575.13746 53436.95858 53301.67937 54387.16796 52608.206 50318.86235 50446.64086 52458.56504 53348.54511 53071.84596 53374.41964 52741.35364 52285.08315 53888.77375 53881.63052 54508.09838 52943.58217 53199.1796 54022.47573 52752.75043 52782.238 49912.96369 54585.54249 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate 112117.0989 119074.3149 93772.4546 112483.4141 113877.0203 119306.9401 114489.3472 117364.5377 110847.8959 114138.2052 118970.6673 122563.6911 105480.8017 113336.6362 123796.9783 124985.3285 120465.9353 113969.474 116480.9291 113979.9609 114985.048 121840.8125 114361.0643 123288.3007 120573.1986 115446.3001 114168.9533 2,2',4,4',5,5'-Hexachlorobiphenyl 0 0 0 15959.12755 14066.26562 12220.45528 16715.52924 13218.39027 13266.38017 11962.07311 12969.74982 9863.87595 13325.38059 12996.42092 9743.704132 12552.75938 12094.59021 12770.45071 12688.80184 12785.25699 12529.09557 12443.07236 11449.10753 11610.62939 14711.06859 14252.63244 12779.56365 1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one 0 0 0 59224.50522 55192.38629 44202.92531 36205.48082 0 25143.19768 32564.30969 0 0 0 35841.33729 38939.47431 34825.35558 35524.01351 32625.20246 33331.27956 35429.93653 0 19366.93553 25996.33947 0 52030.94828 17134.50307 22840.37226 1-Naphthalenesulfonic acid 42319.55439 53441.69236 54490.91777 39045.97576 49060.02662 45277.69573 40331.56264 46097.48826 45487.42933 42630.52225 45092.69486 43765.95674 40360.19075 41166.26162 43479.05107 44814.44543 44919.78982 41482.20662 42189.11564 41191.41121 43214.2855 45556.5659 45171.79911 43953.9035 42284.3853 43454.28301 36873.10936 1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione 0 0 0 28888.77058 36457.20338 33198.4233 36767.49484 46062.75541 49258.34971 37230.5285 48063.44677 53079.85793 34380.43467 38622.74655 41315.0617 40160.62577 39845.38856 39826.16835 37278.16148 39210.64441 44072.06671 35949.40042 47003.59479 0 35359.37392 36371.38008 35142.15922 1'-Acetoxychavicol acetate 0 0 0 39022.84289 38015.01932 41868.06927 40345.51113 43543.52445 39867.00344 44712.70849 40380.84834 45257.05183 37632.8614 41955.30272 43277.05496 40233.72532 39326.44258 44990.90421 42382.15606 41291.94447 41557.02274 43033.49929 41733.44745 43706.51478 38700.06652 42195.85929 45498.15969 16-Hydroxypalmitate 22483.82293 23826.59204 25390.48699 20667.6613 21380.46324 22805.66459 20386.48097 27130.55143 19865.44808 21896.98648 19705.17824 24841.15136 21605.25497 23233.77654 24232.97251 26175.16831 29319.27776 21736.04748 0 25762.955 20732.69221 26623.9427 21547.30782 26913.32655 20255.86998 22962.27341 21690.44604 12-Sulfooxyjasmonate 5313280.926 6429028.733 6620491.379 4770695.743 4802417.098 5019037.249 4705103.99 4879159.691 5285620.492 5081853.608 4545735.569 5092075.363 4682233.628 5206860.923 4971762.744 4829063.366 4801090.713 4980979.669 4730024.688 4924124.271 4639847.583 4379413.884 5156068.51 5075527.686 4320583.17 3882366.95 5005211.618 12-Hydroxydodecanoic acid 0 0 0 66167.88842 81818.99416 25805.76805 64203.70925 76453.03912 30041.65568 58746.00685 74971.28694 86988.03565 80381.34419 46240.44661 71614.84126 67828.57454 65328.22545 59893.0904 55910.88423 60892.59313 62086.72056 72853.18847 38829.80409 72135.01047 73131.82702 66429.21287 64646.42562 11-Hydroxycanthin-6-one 20471.33144 25627.73917 23410.48372 22117.22962 25129.69846 22653.32644 19748.96403 23532.29365 21103.98756 20094.67896 22769.91046 23642.70255 20018.32539 22112.74629 21966.15127 22039.8657 24243.86867 21728.73499 22703.97833 22809.44841 26053.20602 27862.19943 21320.75212 29182.65931 20187.10786 20750.55024 21406.38313 10-Oxodecanoate 0 0 0 12836.63171 12330.19674 13966.46194 11400.49111 0 17345.72631 10733.13524 0 10972.21681 0 11208.4341 0 0 0 0 0 0 0 0 0 0 12099.31287 0 0 1,6-Naphthalenedisulfonic acid 0 0 0 84927.93719 85103.24271 76535.14362 82072.11263 69044.40053 58457.18419 74603.36529 78314.51604 60749.80797 84045.13984 83571.08546 64069.9731 53642.02881 64745.20889 72062.68826 82485.10324 82657.30875 72660.36593 68621.08439 69934.62361 51776.9844 72597.54049 69579.4721 88390.547 1,4-Dichlorobenzene 0 0 0 38757.93004 31812.97997 38113.34454 45193.03897 41605.88402 32357.17991 50942.22614 46486.32565 47773.8958 48639.7448 51040.18746 26937.42605 41111.52112 41177.95829 39808.19399 39750.07735 40564.76612 47298.43566 36927.13623 23806.62279 42084.92711 39034.0604 49395.43581 30830.08045 1,2-Dehydroreticuline 0 0 0 12039.13974 13790.39985 13339.58658 11257.95995 14957.93579 13372.41122 12655.52948 13795.17754 15206.60221 12609.76734 14282.47757 13634.03075 14991.3423 15536.04572 14344.65964 13381.59755 14578.15796 13034.69143 14544.85442 11029.94967 15387.12561 12050.46213 12581.86569 12793.10305 1,2,3,7,8-Pentachlorodibenzofuran 222742.1155 241165.5451 260961.0861 254657.2565 255699.5147 244918.6113 258258.8249 233049.1033 247206.4246 240375.0118 236210.098 227431.1782 258006.8295 247814.0628 233479.2086 227635.9869 218848.1755 249303.999 251290.4621 247999.969 254813.4937 229736.7174 249588.1806 226954.1719 251557.6289 239918.7326 253063.0429 1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane 0 0 0 51724.23707 51407.86021 52175.45688 53690.53102 67189.70817 53980.13087 60221.43265 74589.68487 64058.1712 59672.03704 47927.99798 61826.70383 66206.4896 70740.89246 55912.96402 57063.01172 59991.55413 55423.05607 65651.69597 59426.55851 52468.67133 57103.89626 56229.48498 56152.10342 1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole 0 0 0 14632.89261 0 36789.65113 21082.58374 0 9666.914786 0 0 12093.6917 10060.21176 22841.73615 19686.1766 9654.336813 9967.091723 10141.55929 0 10848.65226 0 0 0 0 11744.54391 8087.399445 0 1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone 0 0 0 13854.858 30750.9681 0 0 12860.91891 0 0 12369.66428 0 0 0 0 11676.34377 0 0 0 0 12463.7852 16471.3427 12510.40534 11956.40402 0 13204.76241 11873.01025 (Stearoyl)adenylate 0 0 0 0 0 0 0 23312.02617 0 30227.7305 27044.67111 25100.91643 18487.73655 16754.40925 21774.07923 18001.11652 17755.69466 13874.7357 15163.21182 17029.31209 0 25724.5973 18928.65504 23258.49003 0 21055.69461 20726.4812 (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester 0 0 0 0 0 21420.73208 0 0 0 15159.74067 15686.12391 0 21970.58248 11657.21983 15794.59631 0 0 0 15783.08633 0 0 11522.01333 18120.41015 0 12321.48226 0 0 (S)-Dihydroorotate 0 0 0 175206.9863 190202.0467 91623.73617 121610.0554 100819.9916 67271.99243 88909.26722 89141.65467 67992.3954 92407.46682 88729.5437 70209.43242 90644.67438 97856.62904 101881.2416 103294.6418 101414.9712 103810.8326 111313.3759 101209.8213 96873.93019 117095.3787 91138.77373 98166.08071 (R)-4'-Phosphopantothenoyl-L-cysteine 0 0 0 13886.71149 0 0 14819.38896 17472.36304 0 19372.24108 14012.14894 22169.17147 24035.02421 17561.37971 0 13416.93058 13116.60579 14383.49303 13454.03393 15474.82889 15564.4053 0 0 0 12069.84263 0 13307.33707 (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid 0 0 0 39773.28819 76794.79743 0 42270.70861 36473.0767 19849.47329 21662.91101 33590.46216 25028.29237 20237.84269 22934.02229 29687.69628 26836.40817 26283.61608 21982.94263 22550.69835 24075.71704 20237.64586 47241.61853 29077.69162 28185.63486 45482.5731 30284.69056 34548.88153 (9Z)-(7S,8S)-Dihydroxyoctadecenoic acid 0 0 0 27347.55462 23795.81656 0 25884.91038 0 0 0 0 0 0 0 24741.60002 0 0 0 0 0 0 24337.27594 0 23990.58071 21010.56039 20542.60322 23603.31385 (9R,10R)-Dihydroxyoctadecanoic acid 43170.20847 50281.78224 46098.92511 46026.58295 49263.34767 51915.10594 51920.34843 51437.34626 48190.40915 38717.28242 39586.51485 48104.25726 45532.95951 42410.14599 49481.29802 57324.10343 48048.6793 50006.89849 50388.94455 52711.27678 42814.82756 52099.5632 43296.12627 57856.07573 50556.68898 43340.55503 53256.81938 (6R)-10-Formyltetrahydropteroyldiglutamate 0 0 0 0 0 17474.869 0 16180.66794 0 22427.02456 0 0 26391.7433 0 12504.51363 0 12185.29423 12214.59649 12558.74143 12566.36716 23323.31371 0 15727.61387 0 0 0 14637.08931 (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate 0 0 0 53439.90237 46256.92541 54203.29878 53409.05567 0 56126.8837 62001.01796 61819.03671 59988.17559 67930.94404 59269.55818 60414.29169 52583.8672 54959.97992 60548.23051 57812.03299 56888.22374 60971.70992 49837.14535 59140.81423 0 56742.91122 57360.74802 53561.5236 (1-Ribosylimidazole)-4-acetate 0 0 0 51794.62052 76641.1336 85603.43183 72787.40892 85372.26267 107061.1702 97131.29636 93321.82828 97042.84763 113895.3241 91137.97901 93247.24813 73182.64499 82863.0023 88978.19388 88947.53543 93497.66938 87125.10045 71571.33284 90455.45833 77626.50777 60512.31073 62219.04446 86848.10384 (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate 0 0 0 8651.386135 9510.780803 0 8734.53609 10162.24849 11475.14018 11125.09707 15535.7232 11521.34909 0 0 9899.366984 11155.84225 10324.79159 8489.012753 9087.630788 8755.934889 0 12105.05856 10157.62357 0 8125.848772 8964.789298 9745.404737 (10S)-Juvenile hormone III diol 0 0 0 35636.70521 55776.30346 0 34371.29465 35818.15647 19160.15179 14924.4681 18837.80211 15263.833 13746.26465 15363.50029 17746.56265 21249.21306 20237.57355 20017.6425 18082.01989 19552.17323 22741.38796 40708.64757 26961.24103 25079.90267 28303.43744 29696.98444 26990.59205 (+)-Medicarpin 23686.1178 26255.76962 25446.24072 0 0 0 0 20721.17615 0 0 0 21253.04452 0 0 0 0 0 0 0 0 0 23528.87688 0 20081.59821 0 0 0 (-)-Acanthocarpan 0 0 0 23265.42218 22911.65768 24551.92168 23990.30599 28108.06009 23885.93437 25271.54911 27747.98046 27866.72986 23052.60647 26653.33542 25452.52713 27370.89851 29466.1059 25124.79265 24351.03223 27435.97141 24442.99302 30045.12211 24406.11288 28646.44071 23511.40548 25372.76153 25907.09749 Citric acid 0 0 0 9312883.465 8227584.354 4840934.685 7083280.334 8628190.209 6257621.102 6286459.898 5456724.878 6062720.511 7506027.708 5255512.542 5735941.996 5794167.483 5885063.398 7074758.367 6077462.809 6312615.277 5984046.579 6163075.117 7397334.618 6311732.354 5998198.307 5754824.654 7519582.697 D-Lactic acid 0 17201.40555 17509.73027 1424003.086 1669899.258 1987331.192 1731564.086 2226434.46 1748684.899 2004864.689 1982823.433 2056822.185 2212134.546 1557573.49 1832050.484 1753785.991 1816945.946 1847569.199 1797865.658 1785126.936 2262700.43 1904971.184 1871916.966 1555666.949 1757267.774 1691677.229 1764642.014 (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 0 0 0 18978.45 0 0 0 48334.71299 36190.00796 79012.06062 71058.08877 55086.15125 52173.18949 30445.79998 82037.25161 53977.94486 54999.85659 51518.17931 51664.88554 49665.90629 66594.48903 66261.48538 76912.17846 39758.43706 45966.8342 60647.38774 86833.63458 (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 46839.48871 61679.45714 60148.75105 53777.41737 53706.11713 57797.47647 50632.43426 57003.06311 53962.97406 57523.18661 53299.28789 56980.81124 50018.24128 55541.05192 54540.64779 55399.34245 55827.14366 54668.97474 54536.71494 54729.06786 51698.20799 57645.46532 55339.56461 57839.86487 48242.16999 52197.54976 54643.18766 (9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione 34573.95631 47200.28827 43408.73725 120277.4264 148037.6447 93439.99486 126088.9413 140815.0921 116133.7686 121621.1854 128698.631 133743.4678 109779.3162 122527.9195 124863.6668 116163.4467 119119.9734 116141.7347 113738.3274 119037.4539 117502.5106 146324.7869 126563.6627 129320.2386 124891.4075 132822.4511 134346.188 (E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid 37721.75876 42022.69103 43344.30305 63667.10584 66999.53812 67377.30779 65982.28651 65275.86966 63029.81569 61811.66664 62119.88873 65793.93713 60435.36408 64472.31223 64144.30272 70960.76576 69983.31893 67237.0223 67803.15451 70006.84351 65335.55693 69109.60182 66481.54845 66957.06675 64485.19817 62727.54512 63879.47284 (S)-MALATE 0 0 0 1628522.784 1762437.489 1148248.727 1283358.274 1911712.225 1998857.336 1428187.752 1051281.46 1415973.034 1238841.93 714380.3857 1463260.067 1389989.407 1446195.583 1393863.751 1437469.713 1401450.436 1587115.308 1331040.106 1465497.411 1074501.91 1535118.27 1097331.517 1750278.707 [(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate 0 0 0 169498.3904 234643.5037 156675.7605 202144.0671 227082.2494 277752.3912 202395.3835 222250.8847 238155.5778 121268.7401 154489.4584 168511.3228 168870.8134 200124.5999 186995.2076 179076.1599 186203.6739 186932.5955 193560.7055 207463.4597 80660.30883 165034.6087 181159.3805 220080.8556 [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate 0 0 0 66852.14436 187536.5462 33211.85697 44501.18411 0 0 0 0 0 0 11253.28283 0 26333.64676 25064.15358 26981.36238 26090.89959 25584.65696 0 0 0 22295.00737 65630.63965 17915.59493 0 [6]-Gingerol 54839.59109 215912.6595 113517.9 173005.7253 524967.7172 293509.4989 127150.7277 286199.8518 305390.6953 150563.1911 164597.4776 407478.6849 217267.9557 134667.1548 265067.6432 300237.717 298400.1157 277784.5175 277594.3928 278225.018 528756.135 169357.4319 241232.3166 558446.259 232287.2 254924.0495 543704.4956 1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one 0 0 0 30676.22309 99508.66373 16832.31753 20861.53209 14214.59219 15897.01911 0 0 0 0 13777.80093 0 18946.62996 20835.24426 18583.10947 16983.02095 22378.00629 0 15178.39833 11179.0464 15888.88941 31424.03349 16716.21945 10973.74768 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl- 0 0 0 101977.6277 107560.6102 65215.55489 81196.2597 116609.8005 121261.1834 71862.62505 65148.71648 75982.60748 66661.26371 45060.2113 85970.84923 81252.65843 86160.76153 86384.22644 80806.72889 81027.25685 88033.81804 79684.87029 83892.80561 58329.10796 93312.1857 64193.91496 100503.8896 2-[5-[2-[2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid 0 0 0 171570.0109 284603.549 202938.6434 152603.3717 26656.21999 48707.77298 0 0 30052.19355 14001.89616 177901.6352 36004.82772 81783.79641 82622.69786 74831.61461 76054.46255 78642.09161 0 30192.68341 17946.79896 157179.4005 183633.6497 110398.6946 39250.47249 2-Hydroxy-4-methylpentanoate 0 0 0 555020.2593 345764.7723 213360.6772 357729.8966 260533.2689 237260.485 297706.007 296594.5273 385768.5114 299747.332 269362.3669 183944.4804 294226.9723 293931.6209 304508.7099 298844.5661 302510.3215 288477.8764 273442.9506 272357.2012 253803.1632 317504.4661 240446.1199 287329.8298 2-Methylglutaric acid 0 0 0 45820.57884 36423.2493 0 46523.87078 0 0 0 33298.31468 33759.36246 24979.02428 49285.20238 0 34654.85883 33791.91944 35075.19354 33364.97442 36499.63335 27757.37623 0 0 19825.85444 62785.32438 30976.41116 30002.42915 2-METHYLLACTIC ACID 0 0 0 1266089.307 1609906.066 597908.5089 1182609.765 866870.6352 478321.4734 703164.5222 1113087.616 724875.2358 1146180.22 490137.1145 494426.5314 856908.204 875404.4527 865957.7886 882786.5756 884463.2621 1111035.333 1019157.749 917349.5845 856183.6008 790189.0017 671135.5308 839635.9142 2-Oxoglutaric acid 0 0 0 627286.3392 553455.0815 192664.1419 324845.6163 404355.5305 491538.3754 383264.2253 322887.9825 380752.302 342930.0771 194776.7268 155206.1375 306946.9956 334045.4742 346212.0411 337744.7918 343232.6198 321798.5719 329714.9537 239977.6639 161117.3788 376048.4599 360184.5271 310913.826 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one 0 0 0 92070.02233 95774.55043 89234.17579 91604.25409 92836.93801 93533.79163 93456.06223 108389.2767 92174.25138 83357.55703 84446.79684 95896.64994 88160.50792 94794.25294 86489.14023 90768.68194 85422.65903 85961.04621 97113.90503 92056.4352 67641.42235 83328.44166 88622.95752 88467.73312 3-(8-hydroxyoctyl)phenol 191178.3294 206877.6655 218621.1634 146599.8289 152831.7555 86299.05169 128243.2248 142073.7344 103373.7614 71397.71091 112296.7509 162184.716 98961.39629 164215.494 154514.4605 134481.4798 143986.5362 113082.3834 114072.7109 127427.4937 86605.96935 136833.6708 108355.0728 127526.9247 135256.1174 107274.09 85099.34044 3,4-Dimethoxycinnamic acid 0 0 0 30866.98923 32062.68317 30974.9935 5980.200758 40159.46752 32382.42548 30862.79508 35992.70413 38155.51003 0 29633.03719 29201.97831 32331.72575 33145.47751 31344.47734 34705.28936 37848.90879 33203.4737 30644.33717 0 33393.76727 30419.60434 31295.12776 41961.81684 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 0 0 0 159773.2621 641542.8513 79746.60137 133495.0479 41414.54162 60820.04362 14025.77201 13685.31651 25329.83554 19292.30318 50369.23643 16423.73966 71454.79432 74192.29511 74375.07805 69831.57264 72360.28227 13914.98123 35342.20056 24264.84303 47374.39204 152181.4884 52709.50867 29100.56505 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid 13797.84065 14899.34587 13512.90064 29957.78097 22847.70798 16651.93888 22458.36397 28207.68442 20069.2635 22441.97162 23885.50784 27185.06995 22510.46304 24272.43573 25176.85909 25540.57321 23907.36186 21042.10014 22442.31123 24367.16126 26291.39079 43343.99034 22894.55798 26772.74455 23138.46402 24181.02111 28240.88805 3-Hydroxy-3-methylglutaric acid 0 0 0 245393.6496 286934.8462 141135.7077 211430.4015 112491.1983 114803.2125 127041.9136 100191.8768 117242.3006 157983.4478 115002.0024 106006.7812 122844.5706 109142.4121 138792.5467 136708.5969 154045.3585 122063.6438 84247.70795 124180.1773 65300.33848 193067.7509 115809.8702 115987.9788 3-Hydroxybutyric acid 0 0 0 2488876.964 3242815.12 1015938.888 2945548.503 1675956.057 1125268.594 844086.0951 2327150.688 1494729.572 1465113.476 1978574.975 1256850.644 1806637.019 1830367.77 1763349.23 1788394.411 1799178.538 899369.6877 1390977.94 1413971.513 1043990.354 3380025.205 1611387.589 1296853.246 3-Hydroxycapric acid 0 0 0 80200.31139 82854.08588 38265.56988 75264.07562 77523.14673 43220.40266 96996.94216 113517.9326 131204.7596 134078.6689 65121.97421 79114.18481 81732.66966 87784.42731 79992.86155 76801.17694 79624.16707 84096.89781 74427.63859 44829.75343 75488.58298 77130.67681 63420.4476 64005.76674 3-Hydroxyvaleric acid 0 0 0 2427589.752 1996505.539 1090463.779 1722919.394 1134824.328 1150569.934 1189394.418 1252491.798 1604217.28 1038099.317 1160179.802 957297.6515 1324744.231 1341679.118 1375150.185 1352246.436 1368672.863 1039789.337 1073278.925 1151827.195 1449516.447 1644463.975 1293885.483 1236563.358 3-Methyl-2-oxovaleric acid 0 0 0 514568.807 582831.791 385933.4486 474217.7057 528878.5046 459437.1708 774794.8756 738718.4833 628806.2927 787559.3403 454642.5619 368906.9639 508420.5441 510384.2425 521994.613 515365.6113 520315.4689 542634.5862 517914.3289 393515.95 305394.0805 522773.1894 408489.6604 324167.4293 4-Nitrophenol 0 0 0 0 29615.02473 22985.8134 30219.72892 0 30320.30872 26605.73012 0 0 0 20807.46194 19907.03928 27124.38493 0 28861.88253 19806.40958 18867.01037 17942.54787 19392.70091 0 21969.4345 29306.55237 21154.7686 20138.90537 4-oxo-5-phenylpentanoic acid 0 0 0 141975.7962 147294.3153 149506.9348 138278.4358 159765.2708 150915.3445 146226.9947 141548.4898 160417.8674 131998.9552 151541.3053 143600.9957 147776.557 150779.0344 147918.3847 140484.6105 144837.662 148478.5425 154185.8397 143867.9328 157394.2533 137960.2153 145600.7496 152753.0903 5,6-dihydropenicillic acid 0 0 0 0 10986.83922 11898.6545 10301.66855 10145.60416 0 11535.39402 10756.87742 11759.32511 10178.22151 11768.55125 0 10884.92979 10840.11993 11617.27706 10739.07215 0 0 11432.70729 11441.21277 10190.85712 0 10921.4672 11027.97834 5-Methoxy-3-indoleacetic acid 0 0 0 68033.09087 38778.98825 30324.6135 31793.68856 27262.43239 11225.99655 31834.06111 29821.08428 35774.74255 65006.00541 29726.57119 21326.95033 30729.09118 29660.41289 33983.22992 33144.31557 29934.68063 39630.95215 25549.15376 30569.24615 16322.2986 27711.62619 26517.05843 21211.81652 5-Methoxypsoralen 0 0 0 1.08E+07 1.00E+07 1.17E+07 1.19E+07 1.27E+07 1.23E+07 1.29E+07 1.35E+07 1.27E+07 1.63E+07 1.27E+07 1.26E+07 1.17E+07 1.20E+07 1.22E+07 1.23E+07 1.23E+07 1.40E+07 1.12E+07 1.33E+07 9653912.637 1.26E+07 1.31E+07 1.22E+07 6?-Naltrexol 15655.81866 17096.38079 17559.83587 14955.55844 14880.93039 16694.90861 16149.49835 17770.6737 14074.29872 16324.73443 14305.9938 19434.14051 15933.66375 15678.72738 18858.01871 16864.5387 20259.27586 15792.63294 16918.10141 19079.34599 15473.79047 18936.93298 14477.9427 20068.68174 16394.14956 15510.72999 15654.40302 9-methoxycarbonyldec-9-enoic acid 0 0 0 52766.11168 53060.38319 34249.78686 48156.635 44941.79903 55524.95284 54848.05392 27705.61631 75162.30704 61409.94661 20986.27341 43119.61708 51374.64865 46939.20531 51644.23827 0 51658.97491 75052.86542 65959.59345 58780.81023 51053.88334 62545.41054 26132.04589 52642.36794 Acacetin 0 0 0 28357.10511 24279.70881 21419.26796 28445.8769 28562.04967 0 21025.91606 37818.7363 25996.5893 52513.44249 0 20319.14356 28733.71897 27171.11546 28453.32396 28225.95538 27824.32262 31931.74214 27035.67915 28404.72412 0 27184.11565 22906.02638 23498.60826 Acetylleucine 0 0 0 223830.1912 326163.4692 68592.93773 217462.6273 124874.341 50264.73489 14953.92094 32889.61683 23657.97703 31072.78827 51765.06865 32211.13394 88864.09232 89990.19185 108726.4521 71806.09533 110106.5252 80928.09539 54979.77367 125852.9273 31131.28188 194647.6065 84623.45764 72340.4353 Adenosine Monophosphate 0 0 0 144850.4032 67948.36333 293776.1173 113458.524 334982.6816 304289.9347 398034.7722 63221.3848 280684.843 313190.2336 81781.96036 374245.3183 204895.0362 230546.1268 269047.1128 254005.7914 253278.5055 233547.553 112935.8224 363690.4071 373135.6762 200818.0559 258148.3729 491260.9367 Arabinofuranosyluracil 0 0 0 152841.6613 155498.8375 128350.2567 265549.9508 182969.7722 136042.9136 139027.3667 181499.4123 227304.8812 201018.1778 177905.5141 218429.4945 165352.7116 161782.4442 172885.9733 171824.9063 177937.6359 198166.1083 148619.0094 191315.3515 108021.172 182347.6886 135126.2205 166188.3346 AZELAIC ACID 67186.04989 78830.47407 90742.10244 118450.4211 136358.819 124139.6433 122217.1978 106326.5429 117437.921 92105.67904 89604.72117 93805.06459 105906.3603 107079.6743 91514.16473 107311.3685 102105.5991 112957.4749 109712.0697 111994.8633 112394.1501 94634.02335 101729.3465 89736.38752 134325.6087 100077.108 105510.4668 BIOTIN 40229.24092 47385.16867 49338.99345 45321.26857 42254.02069 45765.1 39322.34615 47882.98972 44529.36093 46173.62643 47284.71356 46094.23957 44116.59998 45454.07313 45976.03758 44030.91753 47648.76482 43902.04287 49225.18729 48276.00177 50048.58221 49095.13403 45537.89489 49664.72602 43418.78591 46851.49889 44171.72134 C11-LAS (STANDARD MIX) 317333.1166 328636.0709 326268.0445 309496.0593 322757.5724 351521.5595 309337.2963 362772.7416 310193.9041 327357.312 338733.4765 337539.0347 324420.6053 325993.4025 335990.0312 345855.465 343838.7485 328170.9603 345270.3259 321362.2841 331477.5595 341908.7199 334349.0398 338871.6406 339722.7996 328478.0166 329168.3444 C6H9NO3 0 0 0 130901.4335 119505.7869 35024.10919 102119.2079 55296.55655 0 0 26439.04802 0 0 33252.70566 27002.4915 47031.58495 46373.94955 47179.73925 45705.29492 47349.66651 22068.73831 32421.15508 43367.70296 0 117301.7694 31875.36986 37243.39451 C8H8O5 111222.8811 145631.5589 150089.8906 167943.6128 172000.5596 177657.7079 161289.4478 183709.9772 165627.7285 171412.598 164959.5811 187586.6838 162259.761 175716.7229 167112.8925 189958.3967 187065.7967 197150.2313 182580.3519 193746.6051 169550.3002 182801.2758 172412.3667 179217.2158 149397.2125 172198.5571 184680.9952 CHOLIC ACID 0 0 0 78863.46682 257566.1249 73194.58072 160113.4157 51142.85683 48665.3513 0 0 0 29028.51697 0 0 54186.08613 55621.31645 48988.58706 48419.70799 51687.6576 37494.86321 25564.33493 63663.59047 0 128532.5156 11654.36161 38884.58789 Dicamba 48083.4253 54813.27496 0 0 0 60406.73485 0 0 0 0 74570.33461 486310.4713 0 0 0 0 0 0 0 0 443771.1024 0 0 0 0 0 0 Dinoseb 1539627.934 1557435.373 1719972.129 1565551.296 1503828.206 1752996.728 1593733.588 1699846.048 1620828.542 1576219.748 1689973.36 1725663.842 1765889.489 1691342.599 1890955.845 1550952.919 1787681.033 1598272.865 1544330.462 1609699.141 1557408.383 1862745.372 1565133.225 1669914.236 1667794.033 1583715.774 1735528.312 DL-b-Hydroxycaprylic acid 0 0 0 59522.46348 68495.25027 30774.02718 60560.48245 54817.73412 35830.10871 87369.4867 91549.58048 109524.2752 109796.1063 52748.15292 58583.34935 64922.28454 71229.20446 64242.28811 61913.59947 65092.6479 58138.63226 50403.13277 38424.03347 50724.88921 64298.50268 44340.52682 48633.13018 DL-Isocitric acid 0 0 0 192930.6639 164842.2761 92552.00966 150917.0363 214614.4796 160283.4802 169691.953 124487.381 151016.6027 177634.8827 97170.14359 147418.8541 128696.6197 131938.4932 149723.4143 145848.0417 151419.7226 171185.5431 136959.7843 171367.3844 103011.9387 133349.614 96410.85416 184147.5376 Dodecylbenzenesulfonic acid 194275.7133 252009.9044 243284.9767 210155.4852 236988.6557 243506.2043 214442.8644 261587.7735 188525.1809 211042.9459 218536.579 235617.3891 212029.3788 212378.0287 247747.5284 221296.3031 235042.4372 230153.404 239852.517 240025.9051 224537.2682 250573.2122 219534.771 251937.2771 250826.7816 218183.8095 221782.7575 D-Quinovose 47337.3883 73779.24008 75281.80725 67066.26009 71662.02982 68170.90073 68334.10067 80917.62725 72357.7119 71287.32532 72929.24267 79188.36595 66479.71843 74970.32924 71753.08406 72330.0352 74693.22674 70113.47213 67324.9644 73649.27615 69635.14886 77449.59295 66051.44471 77365.71812 66660.38436 73467.09707 71425.05973 ETHYLMALONIC ACID 0 0 0 272990.6999 277828.9209 151184.545 269359.9339 174327.4133 140499.8501 119553.4246 177655.944 147567.3861 118694.4905 114731.9712 114099.3366 159634.8111 157981.6835 162328.0885 160608.4443 159305.1921 149906.4815 138978.1215 154494.1427 48499.5115 227676.8955 110094.9888 130108.8683 gamma-Glutamylmethionine 0 0 0 18655.31467 0 19809.1091 23301.85127 30126.24711 52241.94178 34925.87452 29815.06002 42777.37248 30092.78719 29149.15733 25422.38531 28308.75514 29629.86043 28063.27297 28687.35748 27609.03346 20586.27804 23057.20699 21217.82365 19380.84484 39813.53194 32499.60827 0 Glutathione (oxidized) 0 0 0 487859.8122 403023.2513 710573.2129 595541.9819 1250727.631 710922.8104 821338.563 545811.0424 595698.4512 1202221.989 298472.8327 957111.4592 688920.0838 690991.6428 760564.5257 722088.7178 756037.5525 1374757.332 725605.0618 1146651.681 315415.6443 618807.6163 369555.1012 969417.063 Guanosine 0 0 0 44289.08304 33205.74621 39226.74052 27467.55877 64303.34472 32918.99071 32769.34735 36067.78999 36986.57425 46591.25615 21166.95884 30073.84316 41526.36888 41731.1036 42779.55029 41346.78545 44396.62366 49733.96655 55312.90219 36927.34265 46462.39809 45490.37619 98363.03572 43821.08689 Guanosine 5'-monophosphate 0 0 0 73713.65885 52788.52597 113165.4159 54921.31201 98691.66737 85680.52231 126061.488 35599.36162 76426.08179 100494.136 39308.87937 107788.9681 69454.47737 77628.6439 85114.47915 82350.26249 84043.17987 88124.27317 60471.10215 107880.479 109288.4777 65599.15744 81449.04743 107367.8665 Hexadecanedioic acid 19813.34911 21016.05182 23540.16489 51764.32727 90785.54381 27069.70638 60407.52037 66927.37877 41492.74298 48337.30552 65275.24611 56924.99634 46644.76746 51593.8216 58898.68294 53581.3064 52920.83939 45476.43312 43948.86622 48850.06672 44880.86784 76490.88553 57575.34437 56510.42202 61748.18407 56154.03563 63330.41508 Homovanillic acid 0 0 0 191090.6455 125084.1715 119611.0142 122114.0848 150953.6015 126807.3986 162123.0005 163437.9922 163343.7928 207667.7464 99464.88946 117512.7644 128030.0961 133233.5637 132908.8064 124663.4144 130944.9275 181551.7365 128263.5274 132305.6265 46795.02772 94929.08173 94913.7714 99491.2956 Hypoxanthine 0 0 0 403177.664 499531.1525 545056.6803 414330.5051 812852.9099 706633.9955 948663.1705 391119.1396 529958.1244 679217.488 223867.314 667999.1419 613673.6528 622497.6817 590242.8708 591485.846 630762.6718 734199.0148 695070.0267 663279.8509 681004.1782 492874.1378 507100.416 862157.6134 Indoxyl sulfate 0 0 0 1228803.794 894507.7659 681212.418 672116.4526 748494.7759 1351516.979 596382.973 761085.5721 554878.3149 761102.6967 676146.3287 392188.9375 699796.2853 721410.6312 705959.3914 688766.124 706584.8561 1056425.603 562822.7077 852045.033 449033.1091 483505.6854 268382.8989 527376.6553 Inosine 0 0 0 122693.8959 79070.15788 43916.01857 150528.3764 327283.5939 244540.1443 501103.752 427463.7879 369102.7151 335021.3546 210474.7114 523617.7559 330772.521 331600.9214 333797.5233 331398.7823 346994.7766 492307.5154 404897.4266 497029.3215 232024.4228 306107.379 377663.1663 559053.7094 isoimperatorin 0 0 0 130144.8887 108716.717 311017.578 251747.6648 174393.3043 178386.4391 167286.7928 336510.6273 322606.4122 479416.2554 349903.0253 317889.3509 192073.2436 181409.2654 284020.7396 291550.1466 289677.5816 365863.6322 256514.542 310080.1302 112035.3984 198048.1051 205363.5104 168777.9015 Isorhynchophylline 0 16101.58276 16307.29605 19335.37942 21266.46356 21456.08191 20706.82098 23355.03433 22359.8879 21250.47563 19634.72272 23022.55537 20281.92645 21804.22614 20731.71562 21611.17072 21791.94757 22026.74557 21121.44534 22042.53328 23018.00818 23074.4746 19458.97625 21770.71842 21012.34292 22170.20063 22408.26044 L-5-Oxoproline 18516.67452 24846.62469 34013.27683 1082447.851 1376271.53 1473511.814 1313294.054 1462961.462 1699019.07 1578913.655 1494383.402 1557268.302 1751486.897 1517405.776 1463275.092 1318727.352 1356749.725 1495778.318 1528425.932 1560556.536 1488621.431 1295249.887 1483340.386 1348368.742 1190952.355 1235965.746 1465767.393 L-beta-Homotyrosine 991973.0824 1112842.016 1171505.279 1173001.108 1183509.524 1135323.537 1148216.173 1187866.157 1133613.916 1139840.882 1092336.917 1206727.347 1144920.854 1189338.498 1174809.988 1187816.208 1154790.343 1149999.81 1171048.565 1174461.879 1143623.576 1156243.64 1146034.167 1177020.536 1150500.852 1137389.959 1188658.256 LPC 16:0 0 0 0 91250.3994 130546.6669 93878.45672 201206.2973 471951.748 159131.8322 443837.2388 396183.3717 422527.2332 353686.3831 289506.0664 375153.5735 314961.2244 315998.7106 224184.1486 229267.0858 261435.4854 226598.1748 444372.4371 302459.0868 411604.8401 221292.3424 395474.0383 407412.303 LPC 18:1 0 0 0 0 0 0 0 64897.11146 0 45905.41643 0 0 0 0 0 0 0 0 0 0 0 79109.93752 51313.7217 70822.02655 0 65336.54387 65578.99602 LPC 18:2 0 0 0 60774.77446 85282.24834 90781.83613 150404.6749 303472.7397 123747.5582 444106.4332 389175.9876 419860.317 318698.8474 280842.4738 355321.8755 264373.6468 262538.749 203109.1473 205113.8242 222068.6246 160102.9745 308752.5573 224290.8937 305051.6155 153653.7196 268465.0889 271675.0743 Methylsuccinic acid 0 0 0 34484.8218 32097.69394 25033.66354 35365.92397 40079.08854 26074.50854 25029.88034 22942.24696 30039.99984 27503.31138 25512.58564 30221.32149 31136.36296 29276.14903 30198.27133 31206.69951 31754.85312 28211.76263 32585.28582 32859.89779 23987.71511 33543.27189 24800.95433 37614.1648 Mycophenolic Acid 0 0 0 53800.11522 258571.2357 55758.93777 51207.16981 14345.66639 0 0 0 0 0 11583.39817 0 28732.83598 29046.96535 28685.44873 27189.88435 29623.84347 0 0 17897.19518 11206.16099 31887.77223 0 0 N-Fructosyl isoleucine 0 0 0 44227.40857 48827.33539 66396.91573 63782.69992 63242.61628 64420.21247 80580.21739 81592.01016 93088.3489 86703.63663 66782.37056 85070.88001 68303.94852 70636.87624 63316.2421 62018.13 64880.32413 92363.46458 57821.5226 70459.60736 40543.48738 61044.69447 52294.61334 47201.73523 N-Isobutyrylglycine 0 0 0 551438.9562 469416.1213 452335.229 685610.4486 364068.4588 143659.1041 132166.3122 266567.8265 156802.9367 156077.9679 273504.0177 235631.8804 304834.8545 313979.9789 312654.9397 309992.1192 309078.9574 366264.2739 268211.8341 374855.7595 86508.60622 532096.6487 229432.9716 256534.4371 N-Isovalerylglycine 0 0 0 109465.3039 98229.05644 64177.66754 148356.9145 48526.90425 40605.03512 24618.8246 52654.34118 41510.19139 31641.93162 70605.50827 60848.96382 54555.87802 56925.7631 59433.07584 55921.54733 61238.65054 52678.35839 33924.25568 61667.7315 17661.2404 78042.44316 28972.33483 45282.23165 Nitazoxanide 111390.9833 149302.4242 153661.822 151704.3158 157023.9551 164651.8443 148434.5756 163333.8518 161098.206 165302.4292 158186.9957 170983.8807 152739.9046 164092.1004 158806.2796 161410.5464 161976.7181 159297.5908 161400.1197 163077.2112 162085.3447 172076.7189 160000.1322 170096.1496 144467.0435 156745.0712 161985.2509 Norleucine 0 0 0 25479.36716 30835.43885 34277.22477 24482.65801 36383.86425 30192.50776 37846.71201 51492.097 48420.45741 25301.81433 26055.29568 37233.34972 42669.86605 49728.53012 30345.56592 30477.32969 28522.90452 34062.59043 49027.53528 0 48160.56198 27137.53201 28377.8814 22464.52836 Oxypurinol 0 0 0 216886.8089 123220.8646 18184.22764 345152.5226 649072.5354 527949.1251 729868.9653 686499.8184 749377.8243 636835.1722 447371.8126 776841.6616 536876.3491 537876.7388 552605.501 544788.4772 562434.588 627517.3293 574610.9863 625584.7257 392763.375 594704.5311 481962.6778 687463.9487 Pantothenic acid 0 0 0 70510.87126 79920.50298 122396.1423 91560.84572 151655.9738 136740.0852 210773.1767 181515.8396 217138.4485 208212.2867 189199.9384 200845.9642 142327.2362 144858.9254 141783.2932 141822.3759 144089.9549 160797.049 147618.3813 134239.1163 98991.767 69668.72629 109777.76 134511.2692 PHENATURIC ACID 0 0 0 238245.1661 180135.6818 143800.4061 164869.2543 173351.5546 221683.5919 125516.1197 122531.7791 84354.57135 128286.2568 178798.3033 130517.2513 142941.4943 144176.5713 147829.4818 143773.5713 149952.1363 181371.2336 94430.48746 185673.8796 99433.40805 111258.4151 81427.69939 168064.3881 Phenylalanine 0 0 0 445344.9249 474041.4139 518822.2695 521885.2772 770936.8176 491266.0813 596214.7213 781333.3249 902504.4082 540506.263 504320.9348 718083.2148 722133.3974 800125.6386 528132.5568 521992.4119 535294.7316 558312.7906 732114.1605 446899.3654 571024.0556 450352.8648 478451.6551 493658.3996 rutamarin 22312.15301 0 0 28899.65318 30089.15581 29861.6037 25967.76614 36545.23644 27751.73795 31283.28502 28125.91084 42376.58981 26766.51932 29279.98338 37127.50954 36734.43575 35671.03471 29476.57877 27434.85607 32299.85796 30186.78757 38010.11472 30318.37919 38013.50759 27555.59047 30848.51875 28848.17339 Sinapic acid 18659.19329 26696.70635 24931.60982 26857.59032 25450.92858 26835.06008 25577.90627 28696.63603 25961.33026 29162.52843 26126.5979 29621.54994 25318.07117 28259.1481 27612.55061 27769.53743 27175.15097 27454.65559 27995.64109 27703.66997 26928.55985 31173.19607 27056.1449 28244.48406 24627.53686 26665.31446 27994.48966 Sphingosine-1-phosphate 0 0 0 54843.39981 50830.80536 47927.56173 88552.23885 113947.6613 71020.6127 150445.4161 138261.0654 146100.6919 128085.0771 100745.8004 122958.2746 85285.26208 92851.43503 74968.9816 76243.09362 85179.93432 71325.29701 118798.3506 97855.58279 114450.4977 83978.95405 143566.4427 167780.8069 SUBERIC ACID 83645.54208 95736.88943 101379.8365 130569.8335 146025.4335 131401.8166 152435.5667 131795.2631 126961.8691 110214.7147 112811.3466 123719.8204 109816.1075 126865.4235 112501.465 135659.2629 131709.9636 140046.7849 133886.6097 137617.8604 126916.8138 124290.003 127824.1697 113543.1844 133836.2168 125096.0554 132373.5182 Succinic acid 25001.49194 39711.45297 41594.47251 4426637.409 5176267.965 3795152.307 6481071.441 7213246.734 5110391.066 5283392.957 5997381.81 6078431.477 6340199.589 4235988.575 6065314.443 5272385.823 5348356.734 5497576.331 5389380.956 5434198.729 5725856.066 5189119.112 5664969.086 3085028.659 5525988.94 4186698.832 6062265.679 Taurocholic acid 0 0 0 78496.97014 80988.26218 66566.66608 37432.99834 124150.9592 25387.25641 170315.5264 83402.39009 27949.97444 74661.8914 0 71042.27367 83791.06288 77287.48002 80166.85613 77076.22891 79386.93976 31178.96052 0 591429.9495 0 30690.39539 0 49553.50114 TRYPTOPHAN 0 0 0 670085.841 832670.1638 635162.4064 757329.0347 979423.3843 931841.8009 750275.8195 926515.7676 912950.4669 555970.2217 640971.5266 768432.653 775485.43 869752.7955 705882.2194 707573.1094 748669.3724 731560.9475 819333.0914 769272.7712 492653.535 645475.154 686816.8662 793992.9291 Uric acid 0 0 0 1758236.803 1791922.249 1744232.817 2094485.398 1903561.466 1324279.242 1575471.131 1837014.872 1756010.768 1928306.217 1693496.468 1820190.56 1611713.228 1663266.362 1726964.044 1720854.661 1692279.178 2039397.664 1599627.5 1786351.519 1083313.375 1669792.259 1346258.47 1693344.197 Xanthosine 0 0 0 66613.0285 54492.30118 23543.20347 166979.4197 143094.0793 49787.00399 59414.07892 103238.8823 104379.1774 82664.4514 76287.50059 145097.7438 85610.71325 93189.56284 90491.91123 92087.14299 89362.40606 95153.02215 80756.74744 76429.99124 0 130272.889 34252.42085 159409.0263 zinniol 165062.8308 179209.713 185943.3528 148967.0845 152985.3495 155167.948 147701.085 163715.7717 144857.5763 156616.647 158691.5102 153838.7707 143521.1468 145273.0446 158577.1029 154790.4749 149996.6908 154220.2831 151603.2442 151154.1104 154166.3149 158736.4671 152564.7443 154541.731 150765.8629 159885.944 152309.3074 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name mz RT MSI Level Standardized name REFMET_ID Pubchem CID KEGG_ID Xylometazoline 243.1924761 6.419214583 4 Xylometazoline RM0136610 5709 C07913 Xanthosine 5'-phosphate 363.0366085 4.7763 4 XMP RM0010946 73323 C00655 Volkenin 286.0886221 3.769673485 4 Volkenin RM0155929 181811 C08344 Versiconal 357.0523313 1.597796528 4 - - - - Verruculotoxin 243.1583598 6.039075926 4 Verruculotoxin RM0160997 118701107 C10624 Verapamil 453.2810724 6.123420833 4 Verapamil RM0160985 2520 C07188 Uridine 243.0582416 1.225724306 4 Uridine RM0135933 6029 C00299 UDP-4-dehydro-6-deoxy-D-glucose 547.0312299 1.331283333 4 UDP-4-dehydro-6-deoxyglucose RM0109014 6857351 Tutin 293.1110143 4.178827778 4 Tutin RM0133212 75729 Tussilagine 198.1117655 5.378451389 4 Tussilagine RM0137217 185071 C10411 Tropisetron 283.1514201 6.609487302 4 Tropisetron RM0013070 656665 Tris(2-chloroethyl)phosphate 282.9383388 8.214649383 4 - - - - Triphenylethylene 255.1208148 6.075919048 4 - - - - Trimethoprim 289.1401965 6.136519048 4 Trimethoprim RM0015229 5578 C01965 Trimetaphosphoric acid 238.8911246 0.864677273 4 - - - - Triclosan 286.9436673 1.236896491 4 Triclosan RM0020529 5564 Trichodermin 291.1578239 7.074785965 4 Trichodermin RM0159958 442403 Trichloroethanol 146.9240016 9.550365385 4 - - - - Triadimefon 292.0776644 1.687547826 4 Triadimefon RM0050587 39385 C11156 Traumatic acid 227.1266828 5.62311875 4 Traumatic acid RM0153328 5283028 C16308 trans-Cinnamoyl beta-D-glucoside 309.1066628 3.678065278 4 1-(4-(chloromethyl)phenyl)sulfonyl-4-methylbenzene RM0137221 439615 C01964 Tolylfluanid 344.9748345 8.222207407 4 - - - - Thymidine 241.0810435 3.571894444 4 Thymidine RM0135927 5789 C00214 Thiophanate-methyl 341.0302682 1.596647917 4 - - - - Thiometon 244.9830499 8.220982099 4 Thiometon RM0039305 12541 C18665 Thicyofen 242.9411534 9.590274074 4 - - - - Thiadiazin 349.0578155 8.239571605 4 - - - - Tetraneurin A 321.1439962 5.956202083 4 Tetraneurin A RM0012409 174868 C09559 Tetrahydroharmine 215.1268257 5.590683333 4 - - - - Tetrabenazine 316.1847575 4.209713492 4 - - - - Tegafur 199.0576492 4.461488889 4 - - - - Tauropine 196.0216302 1.51414375 4 Tauropine RM0023066 3082376 C01616 Taurodeoxycholate 498.284105 5.478062121 4 Taurodeoxycholic acid RM0135855 2733768 C05463 Taurocholate 514.2792888 5.078827273 4 Taurocholic acid RM0033602 6675 C05122 Taurine 124.0109778 1.330288889 4 Taurine RM0118223 1123 C00245 Suprofen 259.0360283 1.381395238 4 Suprofen RM0136519 5359 C07320 Sulochrin 331.0790663 3.606119136 4 Sulochrin RM0009983 160505 C00495 Sulindac 355.0732302 3.571894444 4 Sulindac RM0160970 1548887 C01531 Sulfasalazine 397.070818 1.339225926 4 Sulfasalazine RM0159361 5339 Sulfamethizole 269.0217284 1.369105833 4 Sulfamethizole RM0159364 5328 C08050 Streptonigrin 505.1410927 5.088771605 4 Streptonigrin RM0136754 5298 C02081 Streptidine 261.1315731 4.85671358 4 Streptidine RM0113201 439323 C00837 Streptamine 177.0903049 5.507543827 4 Streptamine RM0160174 439590 Staphyloferrin B 447.141413 8.297382099 4 - - - - Stanozolol 327.2507837 7.285275 4 Stanozolol RM0002741 25249 C07311 Sphinganine 1-phosphate 380.2532217 6.482231746 4 Sphinganine 1-phosphate RM0135449 644260 C01120 Sodium hexafluorosilicate 186.9297328 0.866526389 4 - - - - Sodium chlorate 104.9285813 9.547986538 4 - - - - sn-Glycerol 3-phosphate 171.0065046 1.372583333 4 sn-Glycero-3-phosphate RM0160118 439162 C00093 sn-Glycero-3-phosphocholine 257.0982906 4.057718056 4 sn-Glycero-3-phosphocholine RM0110472 657272 S-Methyl-L-methionine 163.0748495 5.467710494 4 - - - - S-Methyl-5-thio-D-ribose 1-phosphate 259.0023335 1.403953788 4 5-Methylthioribose 1-phosphate RM0155950 53477720 C04188 Sinapine 309.1660403 6.278859722 4 Sinapine RM0158815 5280385 S-Glutathionyl-L-cysteine 425.0800022 0.9887875 4 S-Glutathionyl-cysteine RM0160927 10455148 C05526 Sesartemin 429.150625 4.011523611 4 - - - - Se-Methyl-L-selenocysteine 181.9659049 0.948827536 4 Se-Methylselenocysteine RM0136259 147004 C05689 Selenohomocystine 362.9395369 0.875038889 4 - - - - Selagine 241.1432734 6.280239583 4 - - - - Sedoheptulose 7-phosphate 289.0299929 1.405126471 4 Sedoheptulose 7-phosphate RM0155901 165007 C05382 Secogalioside 419.1145378 3.479030556 4 Secogalioside RM0118345 118701459 C11674 Sebacic acid 201.1111749 4.606614035 4 Sebacic acid RM0153047 5192 C08277 S-Decyl GSH 446.2247889 6.367707407 4 - - - - Sakuranin 447.1312108 6.675135417 4 Sakuranin RM0052995 73607 S-Adenosyl-L-homocysteine 383.1199223 1.684665278 4 S-Adenosylhomocysteine RM0136025 439155 C00021 S-(1,2-Dichlorovinyl)-L-cysteine 213.9584762 8.216483333 4 - - - - Rubidium hydroxide 100.9040006 9.587014103 4 - - - - Rotenone 393.1290001 5.009716667 4 Rotenone RM0135216 6758 C07593 Repaglinide 451.2658751 6.101735417 4 Repaglinide RM0138995 65981 C07670 Reduced riboflavin 377.1530506 6.889191667 4 - - - - Red chlorophyll catabolite 625.278756 4.303512698 4 - - - - Radon-222 221.0096437 1.3707375 4 - - - - Quinolinate 166.01854 1.04279375 4 Quinolinic acid RM0135916 1066 C03722 Quercetin 3-O-glucoside 463.0955224 4.920448148 4 Quercetin 3-glucoside RM0137487 5280804 C05623 Quercetin 301.0373067 1.335019565 4 Quercetin RM0135167 5280343 C00389 Pyruvate 87.00839034 1.159305556 4 Pyruvic acid RM0134967 1060 C00022 Pyrimidine 5'-nucleotide 292.0414579 5.470155128 4 - - - - Pyrimidine 5'-deoxynucleotide 276.0473247 5.717691176 4 - - - - Pyridaben 363.1242257 4.144048039 4 Pyridaben RM0137051 91754 C18614 Pyrene-4,5-dione 231.0430104 1.9048825 4 - - - - Pyrazosulfuron 385.0478391 5.385814394 4 - - - - Pyrazofurin 258.0645993 1.021914103 4 - - - - Pyraclofos 359.0451485 1.394176389 4 - - - - Pyocyanine 209.0652837 1.029470584 4 - - - - Psilocybin 283.0807406 4.6579875 4 Psilocybin RM0108815 10624 Pseudaminic acid 333.1318298 8.239980247 4 - - - - Prostaglandin F2alpha 353.2385833 8.318964286 4 PGF2alpha RM0153757 5280363 C00639 Proparacaine 293.177284 8.323940741 4 Proparacaine RM0041622 4935 C07383 Propanoate 73.02945499 2.081116667 4 Propionic acid RM0153498 1032 C00163 Promazine 283.1180204 5.54529058 4 Promazine RM0136437 4926 C07379 Prolyl-2-naphthylamide 239.12666 6.517496914 4 - - - - Probenazole 222.0250784 4.557404348 4 - - - - Premithramycinone 413.0944699 4.598415217 4 Premithramycinone RM0049397 443795 C12383 Potassium sulfate 172.8652304 9.763908642 4 Sulfate RM0071714 1117 Poncirin 593.1927619 5.197038272 4 Poncirin RM0040881 442456 C09830 Plantamajoside 639.1990632 5.193566049 4 Plantamajoside RM0009100 5281788 C10485 Pimelate 159.0662228 4.38523141 4 Pimelic acid RM0158554 385 C02656 Phloretin 273.0713305 2.037669753 4 Phloretin RM0135273 4788 C00774 Phenylmercury acetate 337.0146851 1.508398611 4 - - - - Phenylbutazone 307.1512557 6.626872222 4 Phenylbutazone RM0187649 4781 C07440 Phenylacetylglutamine 263.1115491 4.64925 4 alpha-N-Phenylacetylglutamine RM0056200 92258 C04148 Phenolphthalin 319.0978206 3.99629321 4 Phenolphthalin RM0108953 66494 C14223 Phenol 93.03401385 5.437281944 4 Phenol RM0135914 996 C00146 Phaseollidin hydrate 341.145828 8.312967857 4 Phaseollidin RM0135223 119268 C05230 Pergolide 313.1668331 8.305155556 4 Pergolide RM0136581 47811 C07425 Peonidin 3-O-glucoside 462.1187272 5.01710119 4 Peonidin-3-glucoside RM0012456 443654 C12141 Penicillin G 333.0907353 1.596188194 4 Penicillin G RM0029973 5904 C05551 Penicillenic acid 243.0473335 1.891499306 4 - - - - p-Cymene 133.1069665 1.154346296 4 p-Cymene RM0135320 7463 C06575 Paramethadione 156.0652337 4.174351587 4 Paramethadione RM0136476 8280 C07411 Paeoniflorigenone 317.0982793 3.572210494 4 - - - - Oxytetracycline hydrochloride 495.115337 4.455762698 4 Oxytetracycline RM0135172 54675779 C06624 Oxyphencyclimine 343.2091191 6.367147531 4 Oxyphencyclimine RM0013463 4642 C07851 Oxydisulfoton 289.0147616 1.15482029 4 - - - - Oxidized Photinus luciferin 248.9755959 1.433476389 4 Oxidized Photinus luciferin RM0136801 135398698 Oxandrolone 305.2151437 4.790933333 4 Oxandrolone RM0128356 5878 C07346 Oxaloglutarate 203.013651 1.370047917 4 2-Oxaloglutaric acid RM0153383 440718 C05533 Oxaloacetate 130.9892548 8.2207 4 Oxaloacetic acid RM0134987 970 C00036 O-Succinyl-L-homoserine 218.0640568 1.542013889 4 o-Succinylhomoserine RM0136785 439406 C01118 Ostruthin 297.1507627 8.243043827 4 Ostruthin RM0027749 5281420 C09281 Orthophosphate 96.96465527 0.878215556 4 Phosphoric acid RM0032341 1004 C00009 Orotate 155.009227 1.1109 4 Orotic acid RM0033030 967 C00295 Ononin 429.1107145 3.794464198 4 Ononin RM0158000 24211991 O-Feruloylgalactarate 385.0844152 3.574049383 4 - - - - Odoratol 301.1027016 6.458801389 4 - - - - Oblongolide 219.1364952 6.159333333 4 Oblongolide RM0137156 176630 C09519 NS 1619 361.0367533 1.389804386 4 NS 1619 RM0032968 4552 C13833 Norfloxacin 318.1327601 6.054329861 4 Norfloxacin RM0136547 4539 C06687 Norethindrone acetate 339.1976456 7.28027037 4 Norethisterone acetate RM0050156 5832 C08152 Nordazepam 269.0539602 1.0246375 4 Nordazepam RM0108744 2997 N-Octanoyl-L-homoserine lactone 226.1428845 5.826778205 4 - - - - N-Methyltryptamine 173.1158599 5.752814583 4 N-Methyltryptamine RM0136273 6088 C06213 Nisoldipine 387.1524619 7.538890123 4 - - - - Nimustine hydrochloride 307.0517911 6.951951449 4 - - - - Nidificene 394.9715414 6.244640385 4 Nidificene RM0118470 14865953 C17116 Nicotinate D-ribonucleotide 335.0449077 1.33051875 4 Nicotinic acid mononucleotide RM0136059 53477721 C01185 N-Formylmethionine 176.0369002 4.062392105 4 N-Formylmethionine RM0136031 6995182 C03145 Nepodin 215.0806901 4.28497397 4 - - - - Nebularine 251.0743684 1.372784375 4 Nebularine RM0033102 68368 C01736 N-Benzoyl-4-hydroxyanthranilate 256.0584458 1.012917361 4 - - - - Nagilactone C 361.1240149 3.793238272 4 Nagilactone C RM0118272 442063 C09138 N-Acetylserotonin 217.1063314 4.783677778 4 N-Acetylserotonin RM0136079 903 C00978 N-Acetylphenylalanine beta-naphthyl ester 332.1224611 4.332692039 4 - - - - N-Acetylmethionine 190.0528738 4.20870625 4 N-Acetylmethionine RM0161627 448580 C02712 N-Acetyl-L-phenylalanine 206.0810976 4.855628472 4 N-Acetylphenylalanine RM0138929 74839 C03519 N-Acetyl-L-glutamate 188.0544215 1.612504861 4 N-Acetylglutamic acid RM0136738 70914 C00624 N-Acetyl-L-aspartate 174.0376957 1.334885417 4 N-Acetylaspartic acid RM0136005 65065 C01042 N-Acetyl-D-tryptophan 245.0928185 4.921323333 4 N-Acetyl-D-tryptophan RM0132212 439917 C03137 N-Acetyl-D-glucosamine 6-phosphate 300.0438873 3.477670139 4 N-Acetyl-glucosamine 6-phosphate RM0155971 440996 C00357 N6-(L-1,3-Dicarboxypropyl)-L-lysine 275.1267187 6.120059028 4 Saccharopine RM0042980 160556 C00449 N-3-Hydroxyoctanoyl-L-homoserine lactone 242.1377666 4.699814583 4 - - - - N-(p-Hydroxyphenethyl)actinidine 267.1578433 6.400199306 4 N-(p-Hydroxyphenethyl)actinidine RM0137287 442550 C09984 N-(4-Coumaroyl)-L-homoserine lactone 246.0755798 5.964705556 4 - - - - N-(2,3-Dihydroxybenzoyl)-L-serine 240.0469803 1.513225 4 N-(2,3-Dihydroxybenzoyl)-L-serine RM0028253 151483 Musca-aurin-II 419.0688631 4.794815432 4 Muscaaurin II RM0118323 135932778 C08560 Monomethyl sulfate 110.9769089 0.999647222 4 Methyl sulfate RM0118112 6412 C02704 Molybdopterin guanine dinucleotide 737.0374305 1.3314 4 - - - - Mitobronitol 304.9090201 9.599668519 4 Mitobronitol RM0118236 656655 C13522 Microhelenin C 345.1654952 7.279279167 4 Microhelenin C RM0047999 5281483 C09509 Microcystin YR 1043.514818 4.67392963 4 - - - - Metyrapone 225.1095782 5.522345833 4 Metyrapone RM0021467 4174 C07205 Metrifonate 254.9189989 0.872867901 4 - - - - Methylselenocysteine Se-oxide 197.9613265 8.21975679 4 - - - - Methoxybrassinin 265.0377304 1.995727778 4 Methoxybrassinin RM0136665 3037463 C08506 Methitural 287.0862835 3.572124306 4 Methitural RM0109182 3032307 C07558 Methdilazine 295.1370192 4.143783333 4 Methdilazine RM0048935 14677 C07175 Methaqualone 249.1118719 6.041119136 4 - - - - Mercaptoacetyl-Phe-Leu 351.1294183 3.47698125 4 - - - - Mepanipyrim 222.1114936 5.717425694 4 - - - - Melicopine 312.0925829 1.883913889 4 Melicopine RM0137166 68433 C10724 Melicopicine 328.1201313 5.661487719 4 Melicopicine RM0137183 101253 C10722 Melampodin A 419.1293342 3.954808333 4 - - - - Mannomustine dihydrochloride 375.0427265 4.605235714 4 - - - - Mallotinic acid 801.0875271 8.338422436 4 - - - - Magnesium salicylate 297.0328414 5.470161728 4 - - - - Mafenide 185.0415555 3.870170833 4 Mafenide RM0040443 3998 C07106 Maculine 242.0515493 0.970633333 4 Maculine RM0109509 68232 C10714 Macarpine 391.1125085 4.598841667 4 Macarpine RM0108665 440929 Lycodine 241.1786994 6.88993125 4 Lycodine RM0108869 5462443 C09876 L-Valine 116.0692975 1.202513194 4 Valine RM0136018 6287 C00183 L-Tryptophanamide 202.1066725 4.747716667 4 Tryptophanamide RM0136740 439356 C00977 L-Threonine 118.0511554 0.936848611 4 Threonine RM0135900 6288 C00188 Loracarbef monohydrate 366.077679 3.857391667 4 - - - - L-Methionine 148.0393674 1.369761905 4 Methionine RM0161726 6137 C00073 L-Lysine 145.0978614 0.895803704 4 Lysine RM0135903 5962 C00047 LL-2,6-Diaminoheptanedioate 189.0905 5.636761806 4 2,6-Diaminopimelic acid RM0136793 99290 C00666 L-Kynurenine 207.0840467 3.780318056 4 Kynurenine RM0132226 161166 C00328 Lilaline 382.0975378 3.746552083 4 Lilaline RM0135249 5281826 C10602 L-Homocystine 267.0443614 4.650351515 4 Homocystine RM0135973 69382 C01817 L-Histidine 154.0622811 0.907371667 4 Histidine RM0129894 6274 C00135 L-Glutamine 145.0618713 0.939376389 4 Glutamine RM0012560 5961 C00064 L-Glutamate 146.0436324 1.199100617 4 Glutamic acid RM0135893 33032 C00025 L-Fuculose 1-phosphate 243.0262246 1.065546541 4 L-Fuculose 1-phosphate RM0109019 6857415 Lead 206.9709365 9.688842308 4 - - - - L-Djenkolic acid 253.0288552 3.871938596 4 - - - - L-Aspartate 4-semialdehyde 116.0340951 1.302022917 4 Aspartate-semialdehyde RM0158490 439235 C00441 L-Asparagine 131.0440339 1.248436957 4 Asparagine RM0135724 6267 C00152 L-Arogenate 226.0680387 4.371683333 4 Arogenic acid RM0136835 439319 C00826 Landomycin J 841.328327 4.22615119 4 - - - - Lacinilene C 7-methyl ether 259.1270709 4.063004167 4 Lacinilene C 7-methyl ether RM0158592 108125 C09695 L791456 357.0542938 5.506922222 4 - - - - L-2-Aminoadipate 160.0595948 1.534138194 4 alpha-Aminoadipic acid RM0134983 469 C00956 Kinetin 214.0705603 3.74964127 4 Kinetin RM0028191 3830 C08272 Khellin 259.0570213 5.717426389 4 Khellin RM0135123 3828 C09010 Ketamine 236.0941022 5.390726 4 Ketamine RM0161480 182137 Isotan B 308.0728989 6.550383951 4 - - - - Isoscoparine 461.1153779 5.0138 4 Isoscoparin RM0157987 442611 C05990 Isoprothiolane sulfoxide 305.0451988 2.136694423 4 Isoprothiolane sulfoxide RM0136983 93275 Isobutrin 595.1737115 5.146991358 4 Isobutrin RM0160018 5281256 C08649 IPSP 303.0307128 1.390729167 4 - - - - Ipolamiide 405.1497485 3.918870988 4 - - - - Indole 116.0499751 4.013645652 4 Indole RM0135985 798 C00463 IMP 347.0387112 1.156654762 4 IMP RM0000534 135398640 C00130 Imidazol-5-yl-pyruvate 153.0305053 2.737079167 4 - - - - IDP 427.0067804 1.414630556 4 IDP RM0043289 135398651 C00104 Ichthyotherol 213.0851814 0.879292029 4 - - - - Hymenoxon 281.1366825 5.414028788 4 Hymenoxon RM0156036 42295 C09482 Hycanthone mesylate 451.127479 1.64462029 4 - - - - Homatropine 274.1433424 5.841983333 4 Homatropine RM0156329 5282593 Hippurate 178.0495291 4.488103623 4 Hippuric acid RM0135980 464 C01586 Hippeastrine 314.0970849 1.254942857 4 - - - - Hexanoic acid 115.0752014 4.775134615 4 Caproic acid RM0137067 8892 C01585 Hesperetin 301.0661355 5.637452083 4 Hesperetin RM0135276 72281 C01709 Hedamycin 745.3345746 5.353924691 4 - - - - Harmine 211.0959683 5.620214583 4 Harmine RM0013301 5280953 C06538 Harmalol 199.0960414 5.229356061 4 Harmalol RM0013154 3565 C06537 Halomon 396.8490093 0.865297222 4 - - - - GW1843 499.1672323 6.450408696 4 - - - - Griseofulvin 351.0677881 4.658522807 4 Griseofulvin RM0138837 441140 C06686 Grepafloxacin 358.1627493 6.921183333 4 Grepafloxacin RM0136435 72474 C11368 Gonyautoxin 8 474.0391239 1.336954167 4 - - - - Glycerone 89.02502648 0.93407 4 Dihydroxyacetone RM0156373 670 C00184 Glucocochlearin 374.0676845 4.793916667 4 Glucocochlearin RM0187000 9548642 Glucobrassicin 447.0624545 0.988808333 4 Glucobrassicin RM0136890 6602378 Glaucolide B 437.1546827 5.081826543 4 - - - - Gibberellin A19 361.1640576 8.322306173 4 - - - - gamma-L-Glutamyl-S-(hercyn-2-yl)-L-cysteine S-oxide 461.1558496 8.338851852 4 - - - - Fumarate 115.0022621 1.669497917 4 Fumaric acid RM0135891 444972 C00122 Fulvine 308.1470029 4.872876087 4 Fulvine RM0118045 442726 C10304 Frutinone A 263.0429678 1.994916667 4 Frutinone A RM0049673 441965 C09008 Formate 44.99906318 0.879040667 4 Formic acid RM0135892 284 C00058 Fluvalinate 501.1197631 6.951826 4 - - - - Flutamide 275.07115 3.780360417 4 Flutamide RM0136451 3397 C07653 Fluroxypyr 252.96219 1.154940972 4 - - - - Flurochloridone 309.9997485 3.484565972 4 - - - - Flavanone 7-O-beta-D-glucoside 401.1187708 8.241001235 4 - - - - Fenbendazole S-oxide 314.0626041 5.964716667 4 - - - - Etomidate 243.1220418 5.167518056 4 Etomidate RM0108686 667484 C07522 Ethyl 3-oxohexanoate 157.0850561 5.876672619 4 Ethyl 3-oxohexanoate RM0050551 238498 C02975 Estrone 3-sulfate 349.1035993 4.917588272 4 Estrone 3-sulfate RM0018356 3001028 C02538 Endothion 279.0096833 1.816118056 4 - - - - Emetamine 475.2633772 5.718731667 4 - - - - Elloramycin A 659.2070293 4.275506976 4 Elloramycin A RM0160397 10009567 C12381 Efavirenz 314.0232365 4.490288889 4 Efavirenz RM0030186 64139 C08088 D-Prephenyllactate 297.0543392 1.908 4 D-Prephenyl lactate RM0136859 439361 Doxepin 278.1456559 7.637709524 4 Doxepin RM0118163 667468 C06971 D-Lysopine 217.1212919 6.030660417 4 D-Lysopine RM0136818 193187 C04020 D-Lombricine 269.066498 4.292174913 4 D-Lombricine RM0052677 439556 C01726 Dithranol 225.0625041 0.933861111 4 Anthralin RM0050155 2202 C06831 Disodium malate 176.9739929 1.795204167 4 - - - - Dipivefrin 350.2069115 5.920808333 4 Dipivefrin RM0136446 3105 C06963 Diphenhydramine hydrochloride 290.1376038 6.048354167 4 Diphenhydramine RM0043009 3100 C06960 Diospyrin 373.0644065 4.786850617 4 - - - - Dimexano 212.9095833 8.010892 4 - - - - Dimethyl telluride 158.9372948 8.248016667 4 - - - - DIMBOA-glucoside 372.1013038 1.590101282 4 - - - - Dihydrosanguinarine 332.0937659 3.774356944 4 Dihydrosanguinarine RM0037092 124069 C05191 Dihydropteroate 313.111874 8.236712346 4 - - - - Dihydrolipoate 207.0489883 1.108642308 4 (R)-Dihydrolipoic acid RM0152803 9834298 Diflunisal 249.0341441 4.101785417 4 Diflunisal RM0028068 3059 C01691 Dicumarol 335.0582536 2.138610305 4 Dicumarol RM0040322 54676038 C00796 Diclofop 325.0128542 1.386592361 4 - - - - Dichlorvos 218.944165 6.775754545 4 Dichlorvos RM0043284 3039 C14430 Dibutyl adipate 257.1732935 5.423047619 4 Dibutyl adipate RM0137157 7784 C14253 Dibenzylsuccinate 297.1153452 4.058644444 4 Dibenzyl succinate RM0034923 7653 C07332 Dibenz[a,h]acridine 278.1013885 4.803599383 4 - - - - D-Glucose 179.0549037 1.375928 4 Glucose RM0135901 5793 C00031 D-Gluconic acid 195.050281 0.961670139 4 Gluconic acid RM0155944 10690 C00257 D-Galactose 6-sulfate 259.0085632 1.812210417 4 Galactose 6-sulfate RM0013542 439386 C01067 Dexmedetomidine 199.1322491 6.587359877 4 - - - - Dexamethasone sodium phosphate 515.1278741 8.297790741 4 - - - - Deoxyuridine 227.0656297 1.995605556 4 Deoxyuridine RM0138920 13712 C00526 delta-3,4,5,6-Tetrachlorocyclohexene 216.9134462 0.860614286 4 - - - - Dechloroethylcyclophosphamide 197.0209013 1.035969796 4 - - - - Deazaflavin 212.0525165 3.557538406 4 - - - - Deacetylcolchicine 356.147427 7.150556173 4 - - - - D-Arabinono-1,4-lactone 147.0272948 1.382686806 4 D-Arabinono-1,4-lactone RM0034329 17723 Daphnetoxin 481.1805794 5.146378395 4 - - - - Dacthal 328.8998835 9.49712284 4 - - - - Cyanazine 239.0906738 5.504847917 4 - - - - Cupreine 309.1686875 6.888889394 4 - - - - Crotanecine 170.0807879 4.620787879 4 Crotanecine RM0137219 118701157 C10284 Creatine 130.0616829 0.995944928 4 Creatine RM0135876 586 C00300 Costatol 332.9213434 0.880471795 4 - - - - Cortisone 359.1874011 6.450371212 4 Cortisone RM0128363 222786 C00762 Convoline 306.131229 5.085899306 4 Convoline RM0108845 443002 C10855 Convalloside 711.3127315 4.218566667 4 - - - - Compound II(R/S) 389.1686925 6.550383951 4 - - - - Columbamine 337.1373955 1.65092803 4 - - - - Coformycin 283.1008592 1.905288889 4 Coformycin RM0036892 25447 C01677 CNQX 231.0104709 1.798190972 4 CNQX RM0030081 3721046 C13668 Clozapine 325.1265276 0.937078472 4 Clozapine RM0136965 135398737 Clomiphene 404.1849218 8.3533125 4 - - - - Clomazone 238.0700194 7.016342593 4 - - - - Citrinin 249.0748557 5.38538642 4 Citrinin RM0137071 54680783 C16765 cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine 249.1480694 6.653012121 4 - - - - cis-Aconitate 173.007748 1.094933336 4 cis-Aconitic acid RM0021619 643757 C00417 cis-3,4-Leucopelargonidin 289.0652927 1.597797222 4 - - - - cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide 172.9609575 1.667375556 4 cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide RM0030028 5280718 cis-2,3-Dihydroxy-2,3-dihydro-p-cumate 197.0799632 5.543457639 4 - - - - cis-2,3-Dihydro-2,3-dihydroxybiphenyl 187.0707526 1.278635606 4 (1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diol RM0036887 5459789 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 217.0284137 1.65131875 4 cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene RM0118058 5460102 Cinoxacin 261.0517302 4.605246914 4 Cinoxacin RM0109534 2762 C08052 Chrysene 227.0905556 5.21574375 4 Chrysene RM0002111 9171 Chlorpromazine 317.0962979 1.996906667 4 Chlorpromazine RM0118016 2726 C06906 Chlorphenesin 201.0347187 1.02141875 4 - - - - Chloroquine 318.1678766 5.76155 4 - - - - Chloralose 306.9563284 5.796837778 4 - - - - Chenodeoxycholate 391.2813085 6.784197619 4 Chenodeoxycholic acid RM0135803 10133 C02528 Chanoclavine-I 255.1573405 6.088590476 4 Chanoclavine-I RM0040440 5281381 Ceftizoxime sodium 404.010767 1.097027783 4 - - - - Ceftazidime 545.0909771 4.605037179 4 Ceftazidime RM0136439 5481173 C06889 Carbetamide 235.1169831 4.057359722 4 - - - - Canavanine 175.074581 5.305731579 4 Canavanine RM0132194 439202 C00308 Calcitriol 415.313354 6.309116667 4 1alpha,25-Dihydroxyvitamin D3 RM0135794 5280453 C01673 Cajanol 315.0927512 0.995220833 4 Cajanol RM0135215 442670 C10204 Butachlor 310.1609938 5.627921429 4 - - - - Busulfan 245.0207683 1.066005572 4 Busulfan RM0114531 2478 C06862 Bupivacaine 287.2198826 6.453351852 4 - - - - Bruceoside A 681.244079 5.271804321 4 Bruceoside A RM0137234 441789 C08753 Brimonidine 290.0116983 4.557352083 4 Brimonidine RM0118035 2435 C07886 Botrydial 309.1712695 8.279200617 4 Botrydial RM0135358 185781 C09622 Borrerine 239.162585 6.627253472 4 - - - - Borreline 265.1428056 6.545889506 4 Borreline RM0108723 441996 C09052 Bis(4'-chlorophenyl)methane 235.0047102 1.325922222 4 - - - - Biotin sulfoxide 259.0759529 4.057654167 4 Biotin sulfoxide RM0114527 83833 Biochanin A-beta-D-glucoside 445.1235742 4.011057895 4 - - - - Bikaverin 381.0640585 2.136901782 4 - - - - Bialaphos 322.1269492 5.374545139 4 - - - - beta-Funaltrexamine 453.2069221 6.378383333 4 - - - - beta-Cyclopiazonate 337.1481158 4.105436111 4 - - - - beta-1,2,3,4,5,6-Hexachlorocyclohexane 286.8619918 0.898240972 4 - - - - Bergapten 215.0309122 1.579415152 4 Bergapten RM0049256 2355 C01557 Benzyl alcohol 107.0492834 4.734054861 4 Benzyl alcohol RM0028158 244 C00556 Benzoylprop-ethyl 364.0439685 4.403800833 4 - - - - Benzofenap 429.0717623 3.479278472 4 Benzofenap RM0043290 94686 C18555 Benzoate 121.029593 4.429975309 4 Benzoic acid RM0134993 243 C00180 Benzimidazole 117.0542149 3.353004545 4 1H-Benzimidazole RM0038698 5798 Benquinox 240.0835152 4.693513889 4 - - - - Bendiocarb 222.075566 4.134729412 4 Bendiocarb RM0118131 2314 C14433 Beclomethasone 407.169437 6.290134211 4 Beclomethasone RM0056468 20469 C06842 Barium cation 136.8902731 8.040970833 4 - - - - Bakkenolide A 233.1516768 7.047040351 4 Bakkenolide A RM0137275 442173 C09350 Atractylone 215.1497675 0.960750694 4 - - - - Asulam 229.0298849 1.795458824 4 - - - - Aspulvinone G 311.0465585 1.597520635 4 - - - - Aspidoalbine 427.2144748 4.416155556 4 - - - - Aspartame 293.1157071 5.416269444 4 Aspartame RM0136131 134601 C11045 Asparagusate 148.9787057 1.364073611 4 Asparagusic acid RM0136621 16682 C01892 Ascorbate 2-sulfate 254.9796372 1.20573125 4 - - - - Ascorbate 175.023164 1.224345833 4 Vitamin C RM0118068 54670067 C00072 Aryl sulfate 172.9900165 4.209395833 4 Phenyl hydrogen sulfate RM0022792 74426 C00850 Aprobarbital 209.0925407 5.181105556 4 Aprobarbital RM0032137 6464 C07826 Aplysin 293.0467988 1.72049697 4 - - - - Apiole 221.0803652 5.995727083 4 Apiole RM0136668 10659 C10429 Anhydrochlortetracycline 459.1004199 5.468875 4 - - - - Angelicin 185.0204245 1.022992857 4 Angelicin RM0035710 10658 C09060 Aminoparathion 260.0576899 3.480192157 4 - - - - Alprazolam 307.0814938 5.190501852 4 Alprazolam RM0043134 2118 C06817 alpha-Santonin 245.1124535 3.26991875 4 alpha-Santonin RM0118455 221071 C02206 alpha-Ribazole 277.1107995 6.077668182 4 alpha-Ribazole RM0161396 160433 C05775 Allocryptopine 368.1407755 2.315843478 4 Allocryptopine RM0029368 98570 Agnuside 465.1488254 4.782151852 4 - - - - Agathisflavone 537.0921556 8.243585965 4 Agathisflavone RM0135206 5281599 C10017 Affinisine 307.1839633 6.655979762 4 - - - - Acetylenedicarboxylate 112.9848357 8.220165432 4 Acetylenedicarboxylate RM0140140 371 C03248 Acetochlor 268.114695 5.49937381 4 - - - - Acetate 59.01411278 1.903220139 4 Acetic acid RM0153572 176 C00033 Abscisic acid glucose ester 425.1786238 4.653568333 4 - - - - 8-Hydroxy-3,4-dichlorodibenzofuran 250.9736774 1.433476389 4 - - - - 8-Amino-7-oxononanoate 186.1118579 4.568129861 4 8-Amino-7-oxononanoic acid RM0155766 448124 C01092 7,3'-Dihydroxy-4'-methoxy-8-methylflavan 285.1138223 8.201779012 4 - - - - 6-Phospho-2-dehydro-D-gluconate 272.9987717 1.812440278 4 - - - - 6-Hydroxymelatonin 247.1166482 4.578892105 4 6-Hydroxymelatonin RM0136254 1864 C05643 6-Hydroxyindolelactate 220.0639802 3.682988095 4 - - - - 6-Deoxy-6-sulfo-D-fructose 1-phosphate 322.9794432 4.742788889 4 - - - - 6'''-Deamino-6'''-oxoparomomycin II 613.2578439 5.272008642 4 - - - - 6-Chlorobenzene-1,2,4-triol 158.9768207 9.565758642 4 6-Chlorohydroxyquinol RM0037063 440980 C06328 6-Benzylaminopurine 224.0912484 6.576911111 4 Cytokinin B RM0049818 62389 C11263 5'-Phosphoribosyl-N-formylglycinamide 313.0465966 1.373725694 4 FGAR RM0033450 16048611 C04376 5-Phosphoribosylamine 228.0318602 4.04412803 4 5-Phosphoribosylamine RM0108994 439905 C03090 5'-Methylthioadenosine 296.0749727 1.017927778 4 5'-Methylthioadenosine RM0136067 439176 C00170 5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate 201.0358747 1.371629487 4 - - - - 5-Fluorodeoxyuridine monophosphate 325.0295096 2.137192982 4 - - - - 5'-Butyrylphosphoinosine 417.090105 4.938012963 4 - - - - 5-Aminolevulinate 130.0497232 1.871043056 4 5-Amino-levulinic acid RM0153225 137 C00430 5,6-Dichloro-1,3-cyclohexadiene 146.981156 1.362463889 4 - - - - 5,10-Methylenetetrahydromethanopterin 787.2645467 5.009512346 4 5,10-Methylenetetrahydromethanopterin RM0156044 135398704 5,10-Methenyltetrahydrofolate 455.1627913 1.855335833 4 5,10-Methenyl-THF RM0136092 135450599 C00445 4-Pyridoxate 182.0443799 2.33772451 4 4-Pyridoxic acid RM0030084 6723 C00847 4-Methylumbelliferone sulfate 254.9933795 4.737055072 4 4-Methylumbelliferyl sulfate RM0137178 84843 C11585 4-Maleylacetoacetate 199.0205725 2.895420175 4 Maleylacetoacetic acid RM0153117 5280393 C01036 4-Isopropylbenzaldehyde 147.0797012 5.550769565 4 Cuminaldehyde RM0027757 326 C06577 4-Imidazolone-5-propanoate 155.0432353 0.997010417 4 4-Imidazolone-5-propionic acid RM0156344 25243959 4-Hydroxyphenylacetate 151.0388134 5.240688406 4 4-Hydroxyphenyl acetate RM0016691 96009 4-Hydroxycinnamyl alcohol 4-D-glucoside 311.1201756 3.557936111 4 - - - - 4-Hydroxybutanoic acid 103.0389338 1.613123333 4 4-Hydroxybutyric acid RM0153113 10413 C00989 4-Hydroxybenzoate 137.0230957 5.38334321 4 4-Hydroxybenzoic acid RM0135960 135 C00156 4-Hydroxy-6-methylpretetramide 380.0794674 1.891959028 4 - - - - 4-Chlorophenol 126.9970813 1.374875 4 4-Chlorophenol RM0022850 4684 4-Chlorocatechol 142.9971524 1.095412322 4 4-Chlorocatechol RM0034328 16496 C02375 4-Bromophenylacetate 212.953164 1.154940278 4 - - - - 4'-Apo-beta,psi-caroten-4'-al 481.3519378 5.145330303 4 - - - - 4,5-Methylenedioxy-6-hydroxyaurone 281.0506881 1.260835714 4 Cephalocerone RM0128466 5281293 C08722 4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole 320.8832371 9.630515432 4 - - - - 4,4'-Methylenebis(N,N-dimethylaniline) 253.1785378 6.846950833 4 - - - - 4,4-Disubstituted cyclohexenone 346.1593065 2.317347222 4 - - - - 4-(beta-D-Glucosyloxy)benzoate 299.0696558 4.01201875 4 - - - - 3-Sulfocatechol 188.9845748 4.018114286 4 3-Sulfocatechol RM0058727 440983 3-Phosphonooxypyruvate 182.9770784 8.336724603 4 Phosphohydroxypyruvic acid RM0136053 105 C03232 3-Oxododecanoic acid 213.1478079 6.395602778 4 3-Oxododecanoic acid RM0153244 439717 C02367 3-Methyl-2-oxobutanoic acid 115.0388959 3.030685417 4 Ketoisovaleric acid RM0153610 49 C00141 3-Hydroxyquinine 339.1629433 4.254499383 4 3-Hydroxyquinine RM0136056 441264 C07344 3-Hydroxyhexobarbital 251.1115199 3.999561111 4 3'-Hydroxyhexobarbital RM0002744 439898 3-Dehydroshikimate 171.0258118 2.223515217 4 3-Dehydroshikimate RM0041631 439774 C02637 3-Dehydroquinate 189.0389601 1.719134722 4 3-Dehydroquinate RM0041606 439351 C00944 3-Chlorosalicylanilide 246.0368284 4.489179762 4 3-Chlorosalicylanilide RM0036096 443106 C11290 3-Carboxy-cis,cis-muconate 185.0052931 1.849672222 4 - - - - 3,5-Dichloro-L-tyrosine 247.9847702 1.506789583 4 3,5-Dichlorotyrosine RM0136878 439986 3',5'-Cyclic IMP 329.0383179 4.60810679 4 3',5' cyclic IMP RM0136862 135398663 3',5'-Cyclic AMP 328.0395485 4.669497368 4 3',5' cyclic AMP RM0135874 6076 C00575 3,4-Dihydroxymandelate 183.0258318 3.031603472 4 3,4-Dihydroxymandelic acid RM0136121 85782 C05580 3,4,3'-Tri-O-methylellagic acid 343.0385194 5.466075309 4 - - - - 3-(4-Hydroxyphenyl)pyruvate 179.0440918 3.76164375 4 4-Hydroxyphenylpyruvic acid RM0020531 979 C01179 3-(3,4-Dihydroxypyridin-1-yl)-L-alanine 198.0729668 1.967796528 4 - - - - 3-(3,4-Dihydroxyphenyl)lactate 197.0414868 4.411168056 4 - - - - 2-Phosphoglycolate 154.9731103 8.222411728 4 Phosphoglycolic acid RM0136006 529 C00988 2-Oxobutanoate 101.0235483 1.238276515 4 3-Methyl pyruvic acid RM0153036 58 C00109 2-Oxoadipate 159.0282582 1.621236111 4 2-Oxoadipic acid RM0153708 71 C00322 2'''-N-Acetyl-6'''-deamino-6'''-hydroxyparomomycin II 657.283361 5.304081481 4 - - - - 2'''-N-Acetyl-6'''-deamino-6'''-hydroxyneomycin C 656.3122959 6.747032222 4 - - - - 2-Iodophenol methyl ether 232.9370492 0.87102963 4 - - - - 2-Iodophenol 218.9322653 8.333745062 4 2-Iodophenol RM0108905 10784 2-Hydroxymethylclavam 142.0495634 2.520458333 4 - - - - 2-Hydroxyethanesulfonate 125.000052 1.374645139 4 2-Hydroxyethanesulfonate RM0118179 7866 C05123 2'-Hydroxybiphenyl-2-sulfinate 233.0271184 0.855545833 4 - - - - 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate 232.0573599 3.479279167 4 - - - - 2-Ethylhexyl phthalate 277.1420734 6.249965217 4 Monoethylhexyl phthalic acid RM0022048 20393 C03343 2-Chlorophenylhydrazine hydrochloride 176.9919499 1.310281481 4 - - - - 2-Chloro-cis,cis-muconate 174.9764285 1.793596528 4 - - - - 2-Aminoadenosine 281.109306 4.067689583 4 2-Aminoadenosine RM0156396 72200 C00939 2-Amino-5-chloromuconate 6-semialdehyde 173.9934408 1.301714815 4 - - - - 2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha-androstan-3-one 387.2824054 5.873611111 4 - - - - 2-Aceto-2-hydroxybutanoate 145.0504075 2.280022917 4 2-Acetolactate RM0140663 22 C00900 2-[(L-Alanin-3-ylcarbamoyl)methyl]-2-hydroxybutanedioate 277.0578943 3.571664583 4 - - - - 2,7-Anhydro-alpha-N-acetylneuraminic acid 290.0848272 1.388711905 4 N-Acetyl-2,7-anhydro-alpha-neuraminic acid RM0160142 449401 2,6-Diamino-7-hydroxy-azelaic acid 233.1157304 6.458571528 4 - - - - 2,4,6-Trihydroxybenzophenone 229.0451889 1.34332284 4 2,4,6-Trihydroxybenzophenone RM0108926 77093 2,4,6-Trichlorophenol 194.9227431 9.548804938 4 2,4,6-Trichlorophenol RM0136899 6914 2,4,6-Tribromophenol 326.758914 0.964427083 4 2,4,6-Tribromophenol RM0037097 1483 C14454 2,3-Dihydroxy-p-cumate 195.0623959 4.738752564 4 - - - - 2,3-Dibromo-1-propanol 214.8786821 9.797819136 4 - - - - 2',3'-Cyclic UMP 305.0102613 1.107404348 4 2',3' cyclic UMP RM0137452 439715 2,3,9,10-Tetrahydroxyberbine 298.1150386 0.936541667 4 - - - - 2,3,3',4,5-Pentachlorobiphenyl 322.8838484 9.58087716 4 - - - - 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate 379.1540629 8.29922037 4 - - - - 2,2',4,4',5,5'-Hexachlorobiphenyl 356.8463385 0.895252778 4 2,2',4,4',5,5'-Hexachlorobiphenyl RM0021810 37034 1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one 271.0499627 1.026724074 4 - - - - 1-Naphthalenesulfonic acid 207.0088535 4.700642593 4 - - - - 1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione 365.1322354 3.945781884 4 - - - - 1'-Acetoxychavicol acetate 233.0781818 5.636761806 4 - - - - 16-Hydroxypalmitate 271.2254763 7.959966667 4 Juniperic acid RM0153658 10466 C18218 12-Sulfooxyjasmonate 305.0776124 4.791137654 4 - - - - 12-Hydroxydodecanoic acid 215.1631393 6.609328472 4 12-Hydroxy lauric acid RM0153180 79034 C08317 11-Hydroxycanthin-6-one 235.0593066 5.046280864 4 Amalorin RM0108622 337601 C09212 10-Oxodecanoate 185.1167571 6.026611111 4 10-Oxodecanoic acid RM0074055 79686 C02217 1,6-Naphthalenedisulfonic acid 286.9671562 1.330978472 4 - - - - 1,4-Dichlorobenzene 144.965952 1.159996528 4 p-Dichlorobenzene RM0050974 4685 C07092 1,2-Dehydroreticuline 327.1424768 5.574481944 4 - - - - 1,2,3,7,8-Pentachlorodibenzofuran 336.8563035 9.680358025 4 - - - - 1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane 314.9842688 1.808992361 4 1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane RM0038496 76302 1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole 408.0883839 4.27036901 4 - - - - 1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone 279.1549845 6.250286364 4 - - - - (Stearoyl)adenylate 612.3243867 6.695057843 4 - - - - (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester 485.137264 4.790555 4 - - - - (S)-Dihydroorotate 157.0352044 1.000505556 4 4,5-Dihydroorotic acid RM0132232 1149667 (R)-4'-Phosphopantothenoyl-L-cysteine 401.0799567 1.613570833 4 - - - - (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid 311.2193384 6.835536232 4 13S-HpODE RM0153715 5280720 C04717 (9Z)-(7S,8S)-Dihydroxyoctadecenoic acid 313.2351235 6.512727778 4 (9Z)-(7S,8S)-Dihydroxyoctadecenoic acid RM0139463 5281030 C07355 (9R,10R)-Dihydroxyoctadecanoic acid 315.2505907 6.735664198 4 9,10-Dihydroxystearic acid RM0140007 89377 (6R)-10-Formyltetrahydropteroyldiglutamate 601.1923466 4.258129167 4 - - - - (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate 219.0348875 0.95902803 4 - - - - (1-Ribosylimidazole)-4-acetate 257.0756666 1.503343056 4 Imidazoleacetic acid riboside RM0138950 440569 C05131 (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate 239.0582432 4.012151754 4 - - - - (10S)-Juvenile hormone III diol 283.1883904 6.470313043 4 - - - - (+)-Medicarpin 269.084752 5.313290476 4 - - - - (-)-Acanthocarpan 327.0435735 5.71765625 4 - - - - Citric acid 191.0182948 1.403829167 2 Citric acid RM0135884 311 C00158 D-Lactic acid 89.02390822 1.373539103 2 D-Lactic acid RM0136088 61503 C00256 (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 303.0477796 2.137021422 2 - - - - (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 493.2011113 4.105785185 2 - - - - (9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione 263.1270336 6.158783333 2 - - - - (E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid 253.1428157 6.187588272 2 - - - - (S)-MALATE 133.0131216 1.15448125 2 Malic acid RM0135894 222656 C00149 [(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate 407.1688805 4.013132639 2 - - - - [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate 283.1528492 5.720765385 2 Isovaleric acid RM0153214 10430 C08262 [6]-Gingerol 293.1733635 6.291972222 2 Gingerol RM0030865 442793 C10462 1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one 265.1418917 6.041290741 2 - - - - 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl- 190.9710014 1.154251389 2 - - - - 2-[5-[2-[2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid 385.2197231 6.378261111 2 - - - - 2-Hydroxy-4-methylpentanoate 131.0699726 4.652241667 2 2-Methylglutaric acid RM0074032 12046 2-Methylglutaric acid 145.0494696 3.991391358 2 2-Methylglutaric acid RM0074032 12046 2-METHYLLACTIC ACID 103.0393428 2.374570139 2 2-Hydroxyisobutyric acid RM0139716 11671 2-Oxoglutaric acid 145.0125912 1.23560625 2 2-Oxoglutaric acid RM0135911 51 C00026 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one 271.0681025 4.009915278 2 - - - - 3-(8-hydroxyoctyl)phenol 221.1526326 6.996937037 2 - - - - 3,4-Dimethoxycinnamic acid 207.0597079 5.662148485 2 3-(3,4-Dimethoxyphenyl)-2-propenoic acid RM0139025 717531 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 267.1575574 6.136374306 2 - - - - 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid 431.1805673 6.450696296 2 - - - - 3-Hydroxy-3-methylglutaric acid 161.043753 2.076728472 2 3-Hydroxymethylglutaric acid RM0155771 1662 C03761 3-Hydroxybutyric acid 103.0394478 1.901611806 2 3-Hydroxybutyric acid RM0153056 441 C01089 3-Hydroxycapric acid 187.1315533 6.061224306 2 10-Hydroxydecanoic acid RM0153657 74300 C02774 3-Hydroxyvaleric acid 117.0547016 4.057028472 2 3-Hydroxyvaleric acid RM0153655 107802 3-Methyl-2-oxovaleric acid 129.054516 4.591802778 2 3-Methyl-2-oxovaleric acid RM0118344 47 C06008 4-Nitrophenol 138.0190308 5.439808824 2 4-Nitrophenol RM0050278 980 C00870 4-oxo-5-phenylpentanoic acid 191.0696142 5.717196528 2 - - - - 5,6-dihydropenicillic acid 170.9828344 5.672258333 2 - - - - 5-Methoxy-3-indoleacetic acid 204.0652318 4.962947917 2 5-Methoxyindoleacetic acid RM0028464 18986 C05660 5-Methoxypsoralen 215.0327342 0.960290972 2 Bergapten RM0049256 2355 C01557 6?-Naltrexol 342.168477 7.436747531 2 - - - - 9-methoxycarbonyldec-9-enoic acid 227.1272418 6.15835 2 - - - - Acacetin 283.1009644 2.37422619 2 Acacetin RM0135237 5280442 C01470 Acetylleucine 172.0961254 4.892625694 2 - - - - Adenosine Monophosphate 346.0529099 1.097947225 2 AMP RM0138921 6083 C00020 Arabinofuranosyluracil 243.0602746 1.597567361 2 - - - - AZELAIC ACID 187.0958608 5.062216049 2 Azelaic acid RM0153048 2266 C08261 BIOTIN 243.0620942 5.552894444 2 Biotin RM0028735 171548 C00120 C11-LAS (STANDARD MIX) 311.1671525 8.300854321 2 - - - - C6H9NO3 142.0496537 3.285064912 2 - - - - C8H8O5 165.0186181 4.428953704 2 - - - - CHOLIC ACID 407.2761163 6.122994444 2 Cholic acid RM0135798 221493 C00695 Dicamba 218.9598297 8.178830556 2 - - - - Dinoseb 239.0656199 6.951790123 2 2-(1-Methylpropyl)-4,6-dinitrophenol RM0038359 6950 C14302 DL-b-Hydroxycaprylic acid 159.1009703 5.407639583 2 - - - - DL-Isocitric acid 173.0074677 1.512765278 2 - - - - Dodecylbenzenesulfonic acid 325.1819177 8.339056173 2 Dodecylbenzenesulfonic acid RM0004295 D-Quinovose 163.0595471 2.530392593 2 Quinovose RM0155878 439746 ETHYLMALONIC ACID 131.0337261 2.895324306 2 Ethylmalonic acid RM0153926 11756 gamma-Glutamylmethionine 277.0839428 3.3891 2 gamma-Glutamylmethionine RM0137490 7009567 Glutathione (oxidized) 611.1392111 1.479439583 2 Glutathione RM0135889 124886 C00051 Guanosine 282.0823268 2.110279167 2 Guanosine RM0156423 135398635 C00387 Guanosine 5'-monophosphate 362.0474365 1.162523611 2 GMP RM0033601 135398631 C00144 Hexadecanedioic acid 285.2045228 6.655997531 2 Hexadecanedioic acid RM0139429 10459 C19615 Homovanillic acid 181.0491051 4.097703472 2 Homovanillic acid RM0042979 1738 C05582 Hypoxanthine 135.0294516 0.998208333 2 Hypoxanthine RM0135895 135398638 C00262 Indoxyl sulfate 212.0008199 4.395999306 2 Indoxyl sulfate RM0135976 10258 Inosine 267.0716616 2.137859744 2 Inosine RM0135908 135398641 C00294 isoimperatorin 269.0847982 1.372116667 2 - - - - Isorhynchophylline 383.1888118 4.341317899 2 Isorhynchophylline RM0159992 3037048 L-5-Oxoproline 128.0342641 1.504092593 2 Pyroglutamic acid RM0135924 7405 C01879 L-beta-Homotyrosine 194.08082 6.550588272 2 - - - - LPC 16:0 540.3253762 7.1349125 2 LPC 16:0 RM0134475 LPC 18:1 566.3410594 7.434635714 2 LPC 18:1 RM0042845 LPC 18:2 564.3251996 6.777091667 2 LPC 18:2 RM0048598 Methylsuccinic acid 131.0337541 3.829514583 2 Methylsuccinic acid RM0134990 10349 Mycophenolic Acid 319.1369602 4.412180952 2 - - - - N-Fructosyl isoleucine 292.1377934 2.036739583 2 - - - - N-Isobutyrylglycine 144.0653528 3.560173611 2 Isobutyrylglycine RM0048090 10855600 N-Isovalerylglycine 158.0808959 4.373250684 2 Isovalerylglycine RM0012553 546304 Nitazoxanide 306.0157652 3.617354321 2 - - - - Norleucine 130.0857091 1.797284058 2 - - - - Oxypurinol 151.0246575 1.503113194 2 Oxypurinol RM0156424 135398752 C07599 Pantothenic acid 218.101783 3.771138889 2 Pantothenic acid RM0136730 6613 PHENATURIC ACID 192.0649625 4.6681 2 Oleic acid RM0151650 445639 C00712 Phenylalanine 164.0703838 3.476750694 2 Phenylalanine RM0135897 6140 C00079 rutamarin 355.1552411 8.956038 2 - - - - Sinapic acid 223.0595054 4.36501604 2 Sinapic acid RM0023065 637775 C00482 Sphingosine-1-phosphate 378.2378957 6.368485417 2 Sphingosine 1-phosphate RM0138834 5283560 C06124 SUBERIC ACID 173.0807409 4.738435185 2 Suberic acid RM0134985 10457 C08278 Succinic acid 117.0184438 1.807239506 2 Succinic acid RM0134982 1110 C00042 Taurocholic acid 514.2794221 5.485503333 2 Taurocholic acid RM0033602 6675 C05122 TRYPTOPHAN 203.0811465 4.012672917 2 Tryptophan RM0136024 6305 C00078 Uric acid 167.018983 1.330059028 2 Uric acid RM0160856 1175 C00366 Xanthosine 283.0663752 3.010545652 2 Xanthosine RM0161017 64959 zinniol 265.146044 8.238345679 2 - - - - METABOLITES_END #END