#METABOLOMICS WORKBENCH carlo_g_20190625_210049_mwtab.txt DATATRACK_ID:1747 STUDY_ID:ST001204 ANALYSIS_ID:AN002005 PROJECT_ID:PR000811 VERSION 1 CREATED_ON June 28, 2019, 9:22 pm #PROJECT PR:PROJECT_TITLE System-wide biochemical analysis reveals ozonide and artemisinin antimalarials PR:PROJECT_TITLE initially act by disrupting malaria parasite haemoglobin digestion PR:PROJECT_SUMMARY Artemisinins are currently the first-line antimalarials, and rely on a peroxide PR:PROJECT_SUMMARY pharmacophore for their potent activity. OZ277 (arterolane) and OZ439 PR:PROJECT_SUMMARY (artefenomel) are newer synthetic peroxide-based antimalarials with potent PR:PROJECT_SUMMARY activity against the deadliest malaria parasite, Plasmodium falciparum. Here we PR:PROJECT_SUMMARY used a “multi-omics” workflow, in combination with activity-based protein PR:PROJECT_SUMMARY profiling (ABPP), to demonstrate that peroxide antimalarials initially target PR:PROJECT_SUMMARY the haemoglobin (Hb) digestion pathway to kill malaria parasites. Time-dependent PR:PROJECT_SUMMARY metabolomic profiling of peroxide-treated P. falciparum infected red blood cells PR:PROJECT_SUMMARY (iRBCs) revealed a rapid depletion of short Hb-derived peptides, while PR:PROJECT_SUMMARY untargeted peptidomics showed accumulation of longer Hb peptides. Quantitative PR:PROJECT_SUMMARY proteomics and ABPP assays demonstrated that Hb digesting proteases were PR:PROJECT_SUMMARY significantly increased in abundance and activity following treatment, PR:PROJECT_SUMMARY respectively. The association between peroxide activity and Hb catabolism was PR:PROJECT_SUMMARY also confirmed in a K13-mutant artemisinin resistant parasite line. To PR:PROJECT_SUMMARY demonstrate that compromised Hb catabolism may be a primary mechanism involved PR:PROJECT_SUMMARY in peroxide antimalarial activity, we showed that parasites forced to rely PR:PROJECT_SUMMARY solely on Hb digestion for amino acids became hypersensitive to short peroxide PR:PROJECT_SUMMARY exposures. Quantitative proteomics analysis also revealed parasite proteins PR:PROJECT_SUMMARY involved in translation and the ubiquitin-proteasome system were enriched PR:PROJECT_SUMMARY following drug treatment, suggestive of the parasite engaging a stress response PR:PROJECT_SUMMARY to mitigate peroxide-induced damage. Taken together, these data point to a PR:PROJECT_SUMMARY mechanism of action involving initial impairment of Hb catabolism, and indicate PR:PROJECT_SUMMARY that the parasite regulates protein turnover to manage peroxide-induced damage. PR:INSTITUTE Monash University PR:LAST_NAME Giannangelo PR:FIRST_NAME Carlo PR:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia PR:EMAIL carlo.giannangelo@monash.edu PR:PHONE 99039282 #STUDY ST:STUDY_TITLE Peroxide antimalarial extended treatment timecourse on trophozoite-stage P. ST:STUDY_TITLE falciparum parasites ST:STUDY_SUMMARY Red blood cells (RBCs) infected with trophozoite stage P. falciparum parasites ST:STUDY_SUMMARY (3D7 strain) at 10% parasitaemia and 2% haematocrit were treated with OZ277 (300 ST:STUDY_SUMMARY nM), OZ439 (300 nM), DHA (100 nM) or vehicle (0.03% DMSO). This was a ST:STUDY_SUMMARY 4-timepoint study, with samples taken 0, 3, 6 and 9 h after drug or vehicle ST:STUDY_SUMMARY addition. Samples treated with vehicle acted as the untreated control. Samples ST:STUDY_SUMMARY from drug treated uninfected RBCs were also taken to ensure the observed drug ST:STUDY_SUMMARY effects were parasite specific. ST:INSTITUTE Monash University ST:LAST_NAME Giannangelo ST:FIRST_NAME Carlo ST:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia ST:EMAIL carlo.giannangelo@monash.edu ST:PHONE 99039282 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Plasmodium falciparum;Homo sapiens SU:TAXONOMY_ID 5833/9606 SU:GENOTYPE_STRAIN 3D7 SU:AGE_OR_AGE_RANGE 28-34 h post invasion #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - OZ277_unRBC_6h_B cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_0h_B cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ277_unRBC_3h_B cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DHA_unRBC_0h_B cell_type:unRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ277_iRBC_3h_B cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - OZ439_unRBC_0h_B cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ439_iRBC_9h_B cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - OZ277_unRBC_0h_B cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_6h_B cell_type:iRBC | treatment:DMSO | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - OZ277_unRBC_9h_B cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_3h_B cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DHA_iRBC_0h_B cell_type:iRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - DHA_unRBC_6h_B cell_type:unRBC | treatment:DHA | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - OZ439_iRBC_3h_B cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DHA_unRBC_9h_B cell_type:unRBC | treatment:DHA | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - OZ277_iRBC_6h_B cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - DMSO_unRBC_6h_B cell_type:unRBC | treatment:DMSO | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - OZ439_unRBC_9h_B cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - DHA_iRBC_3h_B cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DHA_unRBC_3h_B cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - OZ439_iRBC_6h_B cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - OZ277_iRBC_9h_B cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - OZ439_iRBC_0h_B cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ277_iRBC_0h_B cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ439_unRBC_6h_B cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_9h_B cell_type:iRBC | treatment:DMSO | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - DMSO_unRBC_3h_B cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DMSO_unRBC_9h_B cell_type:unRBC | treatment:DMSO | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - OZ439_unRBC_3h_B cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DMSO_unRBC_0h_B cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - DHA_iRBC_6h_B cell_type:iRBC | treatment:DHA | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - DHA_iRBC_9h_B cell_type:iRBC | treatment:DHA | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - OZ439_iRBC_9h_C cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_0h_C cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ277_iRBC_3h_C cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DHA_iRBC_3h_C cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - OZ277_iRBC_9h_C cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - OZ277_unRBC_3h_C cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - OZ277_iRBC_6h_C cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - OZ277_unRBC_9h_C cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - OZ439_iRBC_3h_C cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - OZ439_iRBC_6h_C cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - DHA_iRBC_9h_C cell_type:iRBC | treatment:DHA | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - DMSO_unRBC_0h_C cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - DHA_unRBC_6h_C cell_type:unRBC | treatment:DHA | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - DHA_unRBC_9h_C cell_type:unRBC | treatment:DHA | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - DHA_unRBC_0h_C cell_type:unRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ439_iRBC_0h_C cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ439_unRBC_9h_C cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_6h_C cell_type:iRBC | treatment:DMSO | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - DMSO_unRBC_9h_C cell_type:unRBC | treatment:DMSO | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_3h_C cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - OZ439_unRBC_6h_C cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_9h_C cell_type:iRBC | treatment:DMSO | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - DHA_iRBC_6h_C cell_type:iRBC | treatment:DHA | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - DMSO_unRBC_6h_C cell_type:unRBC | treatment:DMSO | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - OZ277_iRBC_0h_C cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ439_unRBC_0h_C cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - DHA_iRBC_0h_C cell_type:iRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ277_unRBC_6h_C cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - OZ277_unRBC_0h_C cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - DMSO_unRBC_3h_C cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DHA_unRBC_3h_C cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - OZ439_unRBC_3h_C cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - OZ277_unRBC_0h_D cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - DHA_unRBC_0h_D cell_type:unRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ439_iRBC_0h_D cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_0h_D cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - DHA_iRBC_0h_D cell_type:iRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ277_iRBC_0h_D cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - DMSO_unRBC_0h_D cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - OZ439_unRBC_0h_D cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - DMSO_unRBC_6h_D cell_type:unRBC | treatment:DMSO | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - OZ277_iRBC_3h_D cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - OZ439_unRBC_6h_D cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - DMSO_unRBC_3h_D cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_6h_D cell_type:iRBC | treatment:DMSO | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - DHA_unRBC_6h_D cell_type:unRBC | treatment:DHA | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - OZ439_unRBC_9h_D cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_9h_D cell_type:iRBC | treatment:DMSO | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - DHA_iRBC_6h_D cell_type:iRBC | treatment:DHA | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - OZ277_unRBC_3h_D cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DHA_iRBC_3h_D cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DHA_iRBC_9h_D cell_type:iRBC | treatment:DHA | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - OZ439_iRBC_9h_D cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - OZ439_iRBC_3h_D cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DHA_unRBC_3h_D cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - OZ277_iRBC_9h_D cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - OZ277_unRBC_6h_D cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - DMSO_unRBC_9h_D cell_type:unRBC | treatment:DMSO | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - OZ439_iRBC_6h_D cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - OZ277_iRBC_6h_D cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):6 SUBJECT_SAMPLE_FACTORS - OZ277_unRBC_9h_D cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):9 SUBJECT_SAMPLE_FACTORS - OZ439_unRBC_3h_D cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_3h_D cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - DHA_unRBC_9h_D cell_type:unRBC | treatment:DHA | treatment_duration_(h):9 #COLLECTION CO:COLLECTION_SUMMARY Infected RBCs were adjusted to 10% parasitaemia and 2% haematocrit and the CO:COLLECTION_SUMMARY culture medium refreshed prior to drug addition. Following the drug incubation CO:COLLECTION_SUMMARY period, 1E8 cells were pelleted by centrifugation at 1,000 x g for 3 min and the CO:COLLECTION_SUMMARY culture medium was removed. Parasite metabolism was quenched by the addition of CO:COLLECTION_SUMMARY ice-cold PBS, pelleted again and the supernatant discarded prior to metabolite CO:COLLECTION_SUMMARY extraction. Metabolites were extracted from the cell pellet using 150 µL of CO:COLLECTION_SUMMARY cold methanol. The extraction solvent containing the internal standard compounds CO:COLLECTION_SUMMARY CHAPS (3-[(3-cholamidopropyl)-dimethylammonio]-1-propanesulfonate), CAPS CO:COLLECTION_SUMMARY (3-(cyclohexylamino)-1-propanesulfonic acid), PIPES CO:COLLECTION_SUMMARY (1,4-piperazinediethanesulfonic acid) and TRIS CO:COLLECTION_SUMMARY (2-amino-2-(hydroxymethyl)-1,3-propanediol) was directly added to the cell CO:COLLECTION_SUMMARY pellet, mixed by pipetting and subjected to automatic vortex mixing for 1 h at CO:COLLECTION_SUMMARY 4°C. Following the 1 h incubation, samples were pelleted by centrifugation at CO:COLLECTION_SUMMARY 21,100 x g for 10 min, 110 µL of particle free supernatant was transferred to CO:COLLECTION_SUMMARY glass LC-MS vials and stored at -80°C until analysis. A 15 µL aliquot of each CO:COLLECTION_SUMMARY sample was combined to generate a pooled biological quality control (PBQC) CO:COLLECTION_SUMMARY sample. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Trophozoite-stage P. falciparum infected RBCs (10% parasitaemia and 2% Hct) were TR:TREATMENT_SUMMARY treated with OZ277 (300 nM), OZ439 (300 nM), DHA (100 nM) or an equivalent TR:TREATMENT_SUMMARY volume of DMSO (0.03%) for 0, 3, 6 and 9 h. During the drug incubation period TR:TREATMENT_SUMMARY parasites were at 37°C under a gas atmosphere of 94% N2, 5% CO2 and 1% O2. TR:TREATMENT_COMPOUND OZ277 (arterolane), OZ439 (artefenomel) and dihydroartemisinin (DHA) TR:TREATMENT_VEHICLE DMSO TR:CELL_MEDIA Complete RPMI medium (10.4 g/L) containing HEPES (5.94 g/L), hypoxanthine (50 TR:CELL_MEDIA mg/L), sodium bicarbonate (2.1 g/L) and Albumax II (5 g/L). TR:CELL_MEDIA_LASTCHANGED Immediately prior to initiation of drug incubation #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Infected RBCs were adjusted to 10% parasitaemia and 2% haematocrit and the SP:SAMPLEPREP_SUMMARY culture medium refreshed prior to drug addition. Following the drug incubation SP:SAMPLEPREP_SUMMARY period, 1E8 cells were pelleted by centrifugation at 1,000 x g for 3 min and the SP:SAMPLEPREP_SUMMARY culture medium was removed. Parasite metabolism was quenched by the addition of SP:SAMPLEPREP_SUMMARY ice-cold PBS, pelleted again and the supernatant discarded prior to metabolite SP:SAMPLEPREP_SUMMARY extraction. Metabolites were extracted from the cell pellet using 150 µL of SP:SAMPLEPREP_SUMMARY cold methanol. The extraction solvent containing the internal standard compounds SP:SAMPLEPREP_SUMMARY CHAPS (3-[(3-cholamidopropyl)-dimethylammonio]-1-propanesulfonate), CAPS SP:SAMPLEPREP_SUMMARY (3-(cyclohexylamino)-1-propanesulfonic acid), PIPES SP:SAMPLEPREP_SUMMARY (1,4-piperazinediethanesulfonic acid) and TRIS SP:SAMPLEPREP_SUMMARY (2-amino-2-(hydroxymethyl)-1,3-propanediol) was directly added to the cell SP:SAMPLEPREP_SUMMARY pellet, mixed by pipetting and subjected to automatic vortex mixing for 1 h at SP:SAMPLEPREP_SUMMARY 4°C. Following the 1 h incubation, samples were pelleted by centrifugation at SP:SAMPLEPREP_SUMMARY 21,100 x g for 10 min, 110 µL of particle free supernatant was transferred to SP:SAMPLEPREP_SUMMARY glass LC-MS vials and stored at -80°C until analysis. A 15 µL aliquot of each SP:SAMPLEPREP_SUMMARY sample was combined to generate a pooled biological quality control (PBQC) SP:SAMPLEPREP_SUMMARY sample. SP:PROCESSING_STORAGE_CONDITIONS Described in summary SP:EXTRACT_STORAGE Described in summary #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The 32 min gradient HPLC run was from 80% B to 50% B over 15 min, then to 5% B CH:CHROMATOGRAPHY_SUMMARY at 18 min, followed by a wash with 5% B for 3 min and re-equilibrated with 80% B CH:CHROMATOGRAPHY_SUMMARY at a flow rate of 0.3 mL/min. CH:CHROMATOGRAPHY_TYPE pHILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) CH:SOLVENT_A 20 mM ammonium carbonate CH:SOLVENT_B 100% acetonitrile #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Metabolite detection was performed using a high-resolution Q Exactive MS MS:MS_COMMENTS (ThermoFisher) in both positive and negative ionisation modes. The PBQC sample MS:MS_COMMENTS was run periodically throughout each LC-MS batch to monitor signal MS:MS_COMMENTS reproducibility and support downstream metabolite identification. Extraction MS:MS_COMMENTS solvent blank samples were also analysed to identify possible contaminating MS:MS_COMMENTS chemical species. To aid in metabolite identification, approximately 250 MS:MS_COMMENTS authentic metabolite standards were analysed prior to each LC-MS batch and their MS:MS_COMMENTS peaks and retention time manually checked using the ToxID software MS:MS_COMMENTS (ThermoFisher). Metabolomics data were analysed using the IDEOM workflow (Creek MS:MS_COMMENTS et al. 2012). Briefly, the IDEOM processing pipeline uses msconvert for MS:MS_COMMENTS conversion of raw files to mzXML files and split polarity, XCMS to extract raw MS:MS_COMMENTS peak intensities and mzMatch to align samples, filter noise, fill missing peaks MS:MS_COMMENTS and annotate related peaks. Manual assessment of spiked internal standards, MS:MS_COMMENTS total ion chromatograms and median peak heights ensured signal reproducibility MS:MS_COMMENTS and allowed exclusion of outlier samples. High confidence metabolite MS:MS_COMMENTS identification (MSI level 1) was made by matching accurate mass and retention MS:MS_COMMENTS time to authentic metabolite standards. Putative identifications (MSI level 2) MS:MS_COMMENTS for metabolites lacking standards were based on exact mass and predicted MS:MS_COMMENTS retention times. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples DHA_iRBC_0h_B DHA_iRBC_0h_C DHA_iRBC_0h_D DHA_iRBC_3h_B DHA_iRBC_3h_C DHA_iRBC_3h_D DHA_iRBC_6h_B DHA_iRBC_6h_C DHA_iRBC_6h_D DHA_iRBC_9h_B DHA_iRBC_9h_C DHA_iRBC_9h_D DHA_unRBC_0h_B DHA_unRBC_0h_C DHA_unRBC_0h_D DHA_unRBC_3h_B DHA_unRBC_3h_C DHA_unRBC_3h_D DHA_unRBC_6h_B DHA_unRBC_6h_C DHA_unRBC_6h_D DHA_unRBC_9h_B DHA_unRBC_9h_C DHA_unRBC_9h_D DMSO_iRBC_0h_B DMSO_iRBC_0h_C DMSO_iRBC_0h_D DMSO_iRBC_3h_B DMSO_iRBC_3h_C DMSO_iRBC_3h_D DMSO_iRBC_6h_B DMSO_iRBC_6h_C DMSO_iRBC_6h_D DMSO_iRBC_9h_B DMSO_iRBC_9h_C DMSO_iRBC_9h_D DMSO_unRBC_0h_B DMSO_unRBC_0h_C DMSO_unRBC_0h_D DMSO_unRBC_3h_B DMSO_unRBC_3h_C DMSO_unRBC_3h_D DMSO_unRBC_6h_B DMSO_unRBC_6h_C DMSO_unRBC_6h_D DMSO_unRBC_9h_B DMSO_unRBC_9h_C DMSO_unRBC_9h_D OZ277_iRBC_0h_B OZ277_iRBC_0h_C OZ277_iRBC_0h_D OZ277_iRBC_3h_B OZ277_iRBC_3h_C OZ277_iRBC_3h_D OZ277_iRBC_6h_B OZ277_iRBC_6h_C OZ277_iRBC_6h_D OZ277_iRBC_9h_B OZ277_iRBC_9h_C OZ277_iRBC_9h_D OZ277_unRBC_0h_B OZ277_unRBC_0h_C OZ277_unRBC_0h_D OZ277_unRBC_3h_B OZ277_unRBC_3h_C OZ277_unRBC_3h_D OZ277_unRBC_6h_B OZ277_unRBC_6h_C OZ277_unRBC_6h_D OZ277_unRBC_9h_B OZ277_unRBC_9h_C OZ277_unRBC_9h_D OZ439_iRBC_0h_B OZ439_iRBC_0h_C OZ439_iRBC_0h_D OZ439_iRBC_3h_B OZ439_iRBC_3h_C OZ439_iRBC_3h_D OZ439_iRBC_6h_B OZ439_iRBC_6h_C OZ439_iRBC_6h_D OZ439_iRBC_9h_B OZ439_iRBC_9h_C OZ439_iRBC_9h_D OZ439_unRBC_0h_B OZ439_unRBC_0h_C OZ439_unRBC_0h_D OZ439_unRBC_3h_B OZ439_unRBC_3h_C OZ439_unRBC_3h_D OZ439_unRBC_6h_B OZ439_unRBC_6h_C OZ439_unRBC_6h_D OZ439_unRBC_9h_B OZ439_unRBC_9h_C OZ439_unRBC_9h_D Factors cell_type:iRBC | treatment:DHA | treatment_duration_(h):- cell_type:iRBC | treatment:DHA | treatment_duration_(h):- cell_type:iRBC | treatment:DHA | treatment_duration_(h):- cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 cell_type:iRBC | treatment:DHA | treatment_duration_(h):6 cell_type:iRBC | treatment:DHA | treatment_duration_(h):6 cell_type:iRBC | treatment:DHA | treatment_duration_(h):6 cell_type:iRBC | treatment:DHA | treatment_duration_(h):9 cell_type:iRBC | treatment:DHA | treatment_duration_(h):9 cell_type:iRBC | treatment:DHA | treatment_duration_(h):9 cell_type:unRBC | treatment:DHA | treatment_duration_(h):- cell_type:unRBC | treatment:DHA | treatment_duration_(h):- cell_type:unRBC | treatment:DHA | treatment_duration_(h):- cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 cell_type:unRBC | treatment:DHA | treatment_duration_(h):6 cell_type:unRBC | treatment:DHA | treatment_duration_(h):6 cell_type:unRBC | treatment:DHA | treatment_duration_(h):6 cell_type:unRBC | treatment:DHA | treatment_duration_(h):9 cell_type:unRBC | treatment:DHA | treatment_duration_(h):9 cell_type:unRBC | treatment:DHA | treatment_duration_(h):9 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):6 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):6 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):6 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):9 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):9 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):9 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):6 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):6 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):6 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):9 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):9 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):9 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):- cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):- cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):- cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):3 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):3 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):3 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):6 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):6 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):6 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):9 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):9 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):9 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):- cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):- cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):- cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):3 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):3 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):3 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):6 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):6 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):6 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):9 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):9 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):9 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):- cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):- cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):- cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):3 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):3 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):3 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):6 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):6 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):6 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):9 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):9 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):9 cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):- cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):- cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):- cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):3 cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):3 cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):3 cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):6 cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):6 cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):6 cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):9 cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):9 cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):9 (R,R)-Tartaric acid 70524 75093 63015 73549 65169 72946 67108 64375 78460 71024 64485 71416 63308 64325 110725 64171 57788 99444 66951 63543 94737 70717 113918 80977 61424 70035 68115 61309 67716 69109 62630 67462 71698 67968 77054 73791 57135 65950 75368 74337 100020 95365 60278 74073 77297 84118 88277 83222 71057 75643 81777 58196 67956 60666 69235 66748 68880 64788 64891 66569 60654 70342 124175 59225 67869 100157 49432 66000 99704 75843 71637 77673 69261 72240 74926 60222 63028 70865 69208 63871 71933 56724 67951 68976 70348 76866 67758 74348 70749 72257 76665 69151 86989 74221 76492 78089 (S)-2-Aceto-2-hydroxybutanoate 246215 186346 169223 203497 140612 161034 198976 145993 286608 170324 145616 166651 179823 182640 188873 158541 170443 186560 159022 154320 170342 162866 180995 171021 152763 199235 231988 187243 158387 149883 137017 151651 164305 242752 188611 230183 155827 205907 161277 164948 170638 184005 174660 161936 167430 216231 166407 165909 249864 200831 169963 145826 159842 160641 145282 160374 152668 160756 154602 307437 147723 176672 173201 149209 165057 168119 171499 190066 162719 167313 165326 269341 226823 148840 183256 191956 159257 188285 143451 122093 162516 149883 155132 174207 174922 194536 192483 160413 172397 177844 165501 158848 181530 165402 182132 173912 (S)-2-Acetolactate 175404 247080 209910 135775 246506 158556 188499 191769 326359 262573 186619 349110 430985 263884 346909 319532 229447 277504 339561 335877 335518 272480 215293 263908 226987 237230 281142 246401 257831 185961 267918 290230 265488 247610 217649 366757 292986 421657 494792 397398 423650 438407 421155 510894 502737 397777 246144 502546 235978 236602 228257 276559 297331 228489 130721 167326 230986 269052 285330 281239 197594 323656 513683 307280 287503 314735 281449 355853 285476 323267 314764 363046 296196 244324 263891 253426 212092 252756 330559 202595 295450 287542 297507 357836 303849 376783 151278 377810 353102 299128 339451 480274 387698 312129 308256 439138 (S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate 77339 69232 50073 67180 46322 60760 103923 34009 58769 61829 64067 69587 102466 94240 79492 87619 86619 122810 93614 107692 77546 125969 130299 92473 71876 45758 67931 71997 46757 78393 64681 77835 72888 81296 73865 75562 124131 109541 84360 108326 99647 95331 88709 101452 83119 115529 127093 105744 55095 67966 59751 55942 55121 66558 76123 60308 69682 64758 65646 50188 112506 90590 110354 109240 93036 83991 114718 122454 97481 108405 133487 83285 87432 45702 61896 77003 59154 76886 71997 58545 65985 76462 70518 88230 110757 95408 87088 103458 102283 110384 85992 133377 66688 126422 146895 78646 (S)-AMPA 39073 56246 40554 54699 31787 44989 61631 32375 33464 50744 47123 55821 60781 57013 59312 78333 58589 70810 67706 79338 47572 87392 75942 53531 57026 43536 44570 46758 44737 51199 49586 50407 53161 52408 54027 59796 63719 81904 55126 69061 78380 67413 82394 69288 37982 71825 99941 67981 44231 54166 42517 40973 32602 45603 48981 61949 46033 54359 44464 45006 68173 69002 73336 79752 49739 59338 77939 81190 51827 89700 86585 53556 54952 44754 50670 43492 38714 52245 52213 50415 41382 46369 51393 54922 86408 64591 54924 62285 63957 70362 69067 102653 55429 64751 81952 47734 [FA (11:0)] undecanoic acid 87643 170009 141402 127787 101674 144997 108821 138901 150760 104157 108608 159554 85980 105861 136335 92456 124438 111220 85475 114797 125441 91541 117588 141737 79780 143047 157618 57832 127602 125425 75325 110470 161519 111794 126953 147930 115073 121942 151373 90775 142719 151784 110985 128407 138692 100389 125734 199920 108378 128687 122109 96405 108419 122167 130463 115470 134083 85334 110609 96112 77977 127884 110019 72082 112642 140670 72073 132350 152316 84358 95354 191061 94892 102367 127035 100877 127746 147936 152686 100089 141114 67182 92571 129555 79078 127206 132823 155510 148356 129459 101468 97561 124499 104500 104443 158876 [FA (18:1)] 9Z-octadecenoic acid 101605 117514 141604 110071 68940 244059 87119 105642 172755 87551 129174 139539 67126 98326 158260 101737 141750 138384 70950 138012 199084 69611 105536 93831 82663 70470 117988 81163 76541 120270 80692 98218 131236 91062 100265 160164 160717 159657 126504 137564 155799 153309 93434 113244 126826 116587 117214 185345 109554 86879 162583 65963 70855 96003 74133 92450 142591 98629 71260 127324 90491 106718 152504 76895 91624 225894 73972 128569 119588 84214 119384 159947 123602 85031 121890 87142 72272 108263 99662 74479 118390 68642 84981 111315 68523 132569 130250 104017 124509 130082 104010 114767 153717 112163 109186 172689 [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 96035 106239 121031 88068 87696 123287 115204 107612 148156 128257 92064 123626 73474 103169 128440 97253 117373 126469 101138 117729 162418 92972 139731 109970 65986 187195 100494 75066 84351 155897 89475 102831 128894 110007 112166 97345 101087 119409 144890 107276 119762 147559 98557 146055 148959 114299 116150 141367 141597 111771 132719 77509 111185 130484 128774 126168 132440 85279 99373 105766 68887 108888 189606 69157 106145 141664 75853 105932 131742 101915 120091 107052 115739 106360 128193 117441 92028 149334 109881 100067 117939 94521 119954 120120 71613 90114 102129 90844 128346 102677 122125 105006 138845 115275 122795 101985 [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid 60174 69095 84921 65952 71000 95556 62116 64909 88739 75137 78789 111180 45317 65492 94042 56914 81731 107339 68632 74353 99711 51907 77326 75661 40132 64918 96542 39618 58621 76392 21525 35757 45621 17177 21575 43845 71463 79817 78560 67958 70229 120113 70892 80921 83289 89041 88378 80517 72793 66199 82035 37694 64206 89884 45639 72350 71273 32933 65106 87529 51021 88842 134802 54265 71858 93125 58459 81994 82354 73887 81245 93181 89052 72809 110017 50822 56483 102851 38953 56730 75637 24058 46286 70873 45469 80191 75351 60806 110885 98928 77742 108858 85350 77506 79917 81597 [FA (7:0/2:0)] Heptanedioic acid 200805 215997 229607 182939 223480 245398 199491 256447 228916 228907 249099 278741 221786 204879 234867 228493 201558 211680 196057 213973 233353 196577 237541 224129 192139 215281 222902 185366 262942 237032 162832 215201 202174 214957 218106 219332 268681 208434 205890 213293 257016 251778 207150 240900 224909 247199 236603 237583 233523 234918 264058 190841 199046 229374 177070 270940 183677 206703 208375 289505 203449 268359 209982 176861 230333 252333 172681 265869 219851 189465 237783 238783 203580 234694 274135 194935 229699 238668 219140 225089 225745 204569 232674 228813 162532 226894 243017 230442 240485 250485 236620 229243 225713 195710 224329 248049 [FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid 264041 298411 351228 302947 226551 258581 260571 295673 286590 262391 271824 266830 203528 265831 276864 295251 297102 349112 262782 289376 280291 260533 245841 283538 193315 237677 330463 186761 292090 327192 201530 288757 319955 358625 298802 355430 279132 244211 290349 266282 311846 279052 259967 270521 280844 230925 269218 346119 233428 309014 319379 264656 217905 354029 220335 261555 306009 266246 302035 355859 162810 238278 280466 203319 255371 393518 198336 261790 323249 206895 237287 315878 265427 273336 278423 254628 250427 295363 238652 226111 403055 222473 275697 342662 259489 288286 355605 280134 319135 263727 253133 244757 292044 252234 280429 384512 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 44408 11639 618200 43434 9324 427469 52172 11412 576637 30845 4553 363232 136167 212981 960620 241010 188006 723375 202171 211417 811352 176598 179462 623121 38261 8805 497199 43004 9978 478855 32106 8961 470176 36505 10369 426708 209244 219170 745173 220516 228538 843046 187323 241777 664824 232229 225044 583768 41790 10206 623923 39202 10198 430906 49243 4872 630111 40600 5073 374126 180554 254163 1425157 168443 256893 683010 154762 198653 805849 138119 212529 564509 38174 12341 612826 41818 10120 485493 41372 9449 437800 37816 12232 456195 210579 230864 708957 236724 250589 772774 184317 216107 676349 174211 182635 598014 [PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 27558 21089 31197 49761 25689 29683 55432 22799 33204 62945 42304 31064 0 0 0 0 0 0 0 0 0 0 0 0 24439 37212 29885 80108 44138 68332 94698 64877 72616 119543 87789 121115 0 0 0 0 0 0 0 0 0 0 0 0 62154 27179 31356 37491 30242 48203 81661 45918 61081 90547 48015 76100 0 0 0 0 0 0 0 0 0 0 0 0 41458 29843 33081 62603 40360 52403 112884 50192 52095 86137 59341 74792 0 0 0 0 0 0 0 0 0 0 0 0 [PR trihydroxy(2:0)] (-)-8alpha,15-diacetoxy-4beta,9alpha,14beta-trihydroxy-3(16)-fusicoccene 20934 20228 29716 29990 26461 24987 40475 14124 0 14608 19984 0 71620 99758 49784 60526 65181 56060 16060 63193 42599 77496 120935 28205 33386 41457 51772 23563 29002 15680 17140 25797 22689 14851 40727 2878 97810 68424 30947 79327 69864 30544 76064 66798 68103 93026 51508 31901 20496 24606 28010 15049 36318 0 37105 31398 0 20536 43159 0 45643 54206 18633 49328 73472 29247 60281 55976 29231 67820 41607 47697 47037 15039 22354 26900 21834 22273 40979 26295 16609 16197 27653 0 29169 57014 47914 63900 57245 78501 43225 63548 57067 76867 56910 20113 [PR] 1'-Hydroxy-4-keto-gamma-carotene glucoside/ 1'-OH-4-Keto-gamma-carotene glucoside/ (Carotenoid K-G) 40972 31467 42309 62110 35073 55513 67623 41863 48789 56553 49657 60728 0 0 0 0 0 0 0 0 0 0 0 0 25405 35603 49972 94277 51647 56095 92341 96678 97581 255291 97035 113859 0 0 0 0 0 0 0 0 0 0 0 0 64480 68325 41319 79396 55493 64747 63818 47964 67448 80308 61041 59909 0 0 0 0 0 0 0 0 0 0 0 0 50271 40045 48789 62142 40259 65179 102003 54811 60402 61855 47991 69485 0 0 0 0 0 0 0 0 0 0 0 0 [PR] 4-Hydroxymytiloxanthin 447167 545890 630267 548456 520385 532969 382452 548962 565060 508026 444242 747594 421286 514130 598416 559629 505034 625984 445074 549948 574821 506237 408286 597230 321564 575707 647157 437047 466988 539663 381198 460161 581787 468507 590250 566691 558833 544753 643950 541830 521841 546232 547463 565107 642677 519063 499267 559611 547427 594805 490994 408677 452390 477013 499284 554914 522203 590464 532545 647838 418803 534446 1063135 412389 632797 513178 395630 535046 546908 442615 527303 406584 567509 488273 519921 528196 541042 586553 574968 561061 522244 384866 449881 672235 353480 512993 636486 604063 599862 589199 555332 482947 660074 500348 489790 659089 [PR] Abietic acid 22826 129267 27649 21643 26841 100038 30042 51149 40207 17243 26700 33259 17901 29098 44630 21750 70614 33879 23909 106315 43599 57100 25932 29463 16675 35887 39548 14270 22511 30843 20282 24709 25161 15906 12710 20298 21847 47911 11522 28067 30616 51040 22712 157740 35962 35216 51378 16525 25624 25716 34609 14065 107912 51785 13092 38021 19062 15450 25133 16246 42812 27530 122620 22766 25677 31596 26299 67098 26442 56036 25457 38797 35150 122734 29135 19376 82153 135768 18229 33711 42045 20338 25991 47669 11529 16984 26083 30205 119923 45159 17693 24363 37699 24333 36578 31674 [PR] Iridotrial 10470 8972 7623 13055 10408 26122 8439 8961 15069 9605 29445 24096 16665 37681 7841 8388 16939 22810 9531 18041 21133 14299 12516 4345 13033 13521 22142 8593 18809 17467 17731 7993 21661 8139 19946 9590 14277 20379 8020 17578 9318 10557 10638 20268 10266 10876 12741 10625 174183 185774 251912 27674 27460 23222 16797 43774 17875 23150 33815 13903 139681 252985 360801 77056 191603 116610 91124 132990 83904 48107 76057 171525 23059 44371 12777 22505 45875 77906 23315 26376 17138 16868 15194 17816 15205 17509 30043 52121 26908 14084 27282 55234 18342 12615 49276 27269 [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine 27239 40843 73444 39793 42707 76525 36749 44952 87876 43098 44709 80302 28906 44670 58776 32957 50943 76902 11873 37585 77424 40753 44011 72089 21055 53651 69651 38298 40110 101017 30197 39507 57124 40525 37613 142474 54524 38521 104384 40555 38152 84765 42737 42059 105065 56802 25649 85006 42670 43057 77693 31742 45499 78533 27907 44486 89563 37801 37573 69440 26445 52613 26119 36153 36617 75350 28934 44083 60934 28513 40136 63965 38025 40014 72372 32442 41472 74489 37717 35947 87015 25825 32829 83547 14031 39809 112749 40011 53400 72939 40928 47465 88892 44643 34744 90631 [SP] Sphing-4-enine-1-phosphate 16612 18711 53944 4243 0 21783 0 0 0 0 0 14795 43885 57623 82996 22509 43440 28686 11377 29979 14113 33003 40814 41441 23747 18414 29962 13844 0 14140 0 0 22497 18199 0 19140 70558 51801 93784 19746 12060 40461 20406 21274 36783 20107 22549 37998 19024 11312 27827 0 0 12360 0 0 12896 4435 0 21544 39377 58914 135441 14802 32213 35395 13609 24620 50250 11257 17724 73744 26330 0 59244 12954 0 4813 12697 9323 32700 8822 0 13777 45756 66745 112112 22188 17187 29555 8998 40530 18678 16999 18798 49476 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 83397 126926 120746 105286 92926 116922 96984 102693 132790 94776 113981 91229 83646 119110 117662 98018 114311 154709 77485 105279 98898 106905 122383 93816 53998 96765 88308 99196 113850 126245 77193 129993 112935 112634 140077 172124 102775 97675 84270 108191 90856 127559 72367 102043 77799 91845 91254 113475 104073 102756 118054 86837 68833 131715 82970 91274 131789 124881 145442 137711 66438 126218 79756 92085 97530 118588 69374 109052 118121 77568 108014 136044 108002 88422 129638 81649 101649 115815 90259 74739 138754 61595 90745 104088 84089 86459 105994 93268 125803 92851 130702 114845 116096 98838 113371 129801 [ST hydroxy(3:0)] 3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide 117789 146026 141520 66042 90016 63738 54483 70793 60103 41211 49855 51696 70057 67241 100097 83242 113985 114244 33069 44480 89388 85704 55935 114644 103953 147338 140335 117555 97700 97258 133365 119792 148398 236814 129279 167948 70721 57108 88962 70618 59265 92979 61319 78644 88391 60306 43772 109091 191669 152164 143771 59497 99406 87258 66361 71611 65826 38446 48768 72499 51043 75651 78325 64629 57964 119342 73458 67499 59390 61020 61325 89014 197914 139117 187181 79268 83282 88827 54138 63092 65043 35481 51589 69123 47007 78241 122411 87405 76548 77337 79189 63236 99826 76897 61602 111561 1,8-Diazacyclotetradecane-2,9-dione 28625630 39400680 31322910 27333058 27338482 43098116 27419902 37841436 36576684 27451068 43048504 39871864 21783408 32412164 27745232 24825788 30969130 32936774 24529638 35412804 40167356 25475120 26651736 27148938 20220350 27556696 33866084 26780758 27631912 40148688 24908210 31624210 37546864 30534270 37072904 37133548 40054300 35100000 29219750 33015582 45073692 35597464 28534916 30340120 27502996 32734020 32460776 38206948 34326032 38100280 36590808 24154478 28274022 30835726 21693372 31181446 36627560 24232364 28515332 35859764 20315902 28357060 28661306 20353492 29839554 43768932 22800202 36821932 31318672 20828850 24335894 44282688 28439060 23458262 33613048 24624800 29038842 33791936 31335172 28199744 34230588 17375766 27577988 38912188 22575392 29771428 35163140 23461674 32924278 34598908 29944158 34591916 34952876 36748884 31793058 41196508 1-O-Methyl-myo-inositol 15300 7549 27722 13946 12687 22845 16091 13647 31545 8201 11912 26439 24628 24324 27756 24709 25637 39643 17507 22733 43047 19829 26558 24836 15423 18299 26156 7371 12992 21679 15407 15309 23763 14143 15733 22680 18849 25811 30066 26919 25155 36923 20299 37412 39714 19501 25086 25734 15678 19408 15508 18653 15098 24881 16488 14258 22196 15270 8163 25042 18079 19315 42456 16776 21281 29485 23453 22496 37265 22961 21111 38163 15271 13031 21250 19540 14789 22281 14325 8291 21348 17088 11650 22017 18859 23809 36437 19973 23482 31136 26046 31907 31266 22432 21852 35888 1-thio-beta-D-glucose 98801 26958 59232 87574 17365 47842 87196 17134 48406 104545 17742 56298 7402 12042 4156 6513 3311 3341 3280 0 0 3382 0 0 71600 23353 53688 100322 25788 65520 137930 33329 121073 291132 55672 295094 10248 10737 4041 4549 3970 3192 4288 0 0 3179 0 0 96121 25656 57008 71718 16410 52127 93828 23024 60738 110790 20520 70199 7841 8551 11285 6933 7658 0 3590 2790 0 0 0 0 99542 21481 52877 82115 18722 49586 99691 23688 53353 100706 20460 94665 7350 10235 2999 7576 8076 0 3953 3683 4064 3035 2473 0 2,3,4,5-Tetrahydrodipicolinate 88337 102755 111464 92708 72431 97947 72542 99069 95128 71915 75947 86293 81007 110872 73930 76991 93663 43602 90742 68256 81737 53251 56053 54536 40849 51436 81793 58001 76795 81802 72754 60270 86115 65734 67114 56146 103205 73196 72944 102056 71003 69327 86866 88401 61472 89473 89240 98134 82048 108729 104109 70167 100694 84155 80341 49548 76577 63090 55590 85917 71084 97406 108428 56451 93444 61151 84500 67859 80573 62578 77209 74343 70104 58919 73853 80307 62719 84021 87758 70509 92397 57142 62784 90259 57364 71176 49800 85141 126702 79749 75222 71073 100966 57933 74258 91952 2,3-Dihydro-2,3-dihydroxybenzoate 139020 113921 104008 75381 84975 151483 78909 106582 103604 96229 124807 123305 86969 86883 80310 66153 82817 154658 76490 127567 155955 98158 91929 118419 84912 100884 91121 100550 83196 141398 100537 125327 130871 100599 137063 130850 186125 118631 101525 105580 146797 151834 98454 99362 94984 120577 111640 178938 95733 99682 133490 99264 77341 114114 103913 120066 121199 65459 82750 124471 95409 87059 91647 72335 145372 151546 73562 116208 99077 96005 94038 134555 99199 118952 113007 81656 116705 144235 85008 77912 129947 60757 110873 95907 76389 87025 89878 96497 99916 75281 126601 136195 134228 102937 110827 168823 2,7-Anhydro-alpha-N-acetylneuraminic acid 101146 123650 573876 328127 462500 428456 135547 453328 157934 332385 373463 435016 130739 148815 172685 150872 185592 144005 149751 182923 374404 372317 363557 407509 257576 355164 375743 115995 113672 135847 306022 293014 307048 133572 134567 424416 138437 160074 367393 329971 197813 165351 151875 175737 266813 368603 297440 444036 440699 312715 501974 338388 296731 521862 161683 331118 123612 139685 92490 145592 127217 185443 316875 119172 156839 201871 366066 490259 359950 401320 319661 381400 132653 113520 133324 116246 116582 512132 118760 117213 141599 203406 303808 434292 130408 459241 155138 452709 470903 532575 334789 342852 489203 502854 353655 428070 2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 80358 71332 67270 45242 36661 76981 47106 69888 70383 68835 66022 76161 22432 93979 50115 60674 62947 32652 59326 70620 72651 35240 106799 59731 38901 40017 62593 40066 73002 66408 66354 33778 53198 69786 84849 77352 83964 59601 53693 79136 63386 67208 53115 51230 87746 41355 51418 78101 65639 71673 57267 70797 53037 57022 66849 36075 80700 44970 48581 66641 43515 71446 70243 27749 56712 95337 52662 74730 62567 37914 50467 76698 62900 40639 60071 56166 61889 52813 66823 53465 60425 45929 59805 79805 26946 74230 52203 59872 63096 70633 55162 56318 72687 70095 72536 85717 2-Isopropylmaleate 163122 109370 116802 117725 94220 137544 117674 91874 109118 115453 111731 139343 83830 136260 165238 73921 103931 84329 102732 84174 170031 70674 96666 93022 75170 99544 109705 79385 77781 97228 101101 98085 125976 122380 137493 120413 146951 102709 123815 127958 153766 137460 122133 134910 113869 87700 112204 166980 108760 141559 96324 67956 91095 119650 115818 86827 117597 97654 118610 122753 83583 111371 126689 73649 105511 121179 64070 125728 94506 86088 115513 121125 92429 95299 113428 116087 102156 101442 134663 129707 169589 71144 110611 82154 83688 143985 165847 96204 126284 112507 106541 134144 141104 117597 154862 145859 2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose 28831 0 4558 25042 20568 0 19895 18319 7281 24442 15608 5825 56949 101374 14752 69268 101725 0 57050 95240 0 78868 69250 0 16807 13371 0 24327 12114 0 20893 12979 0 19615 17467 0 53838 122274 6134 80687 96074 6809 79337 85568 12180 79795 89674 14105 23673 15314 0 17062 16011 0 37243 16632 0 26228 16613 0 55379 67412 22627 72681 85256 12427 56066 108596 14218 70370 99151 8839 10434 15844 0 24256 0 0 48565 10197 0 23613 14715 0 62571 84977 5456 85315 150100 0 100627 98473 14368 69225 71894 17834 2-Oxobutanoate 246355 182627 329983 282599 186260 260217 268853 190686 281085 235603 191958 249156 448310 460937 331486 445454 458992 171466 398662 481511 280091 408769 415406 223262 255642 187761 313931 234733 180565 264484 237283 177033 272915 233670 196100 251441 448582 482635 334882 469490 422142 278261 424897 431514 266610 392216 431281 213288 248110 200417 308696 241551 186812 300487 266844 206171 0 225206 185167 235286 416387 437398 407916 420601 486604 291710 403530 456800 242196 417773 400815 236788 244149 212605 326918 249113 193603 309384 247045 202901 236782 243055 205093 122321 446187 437349 328606 457263 448609 263649 425608 434422 246904 445164 448876 231944 2-Oxoglutarate 692590 387177 246741 567808 259120 158626 1046023 389524 571561 1140597 552006 716156 104260 46712 18032 54842 25786 17976 33042 17991 18032 21002 15024 15612 731979 363817 244467 861966 556535 451695 1385595 757806 1279149 1737373 949734 1871224 113781 46750 11602 54567 29972 21684 23477 23723 13472 21170 18752 17220 878713 381515 256175 555550 298145 218823 1028356 522704 726867 1258792 794181 1243149 100517 44423 25981 47336 27612 20800 22860 18194 22495 19283 13284 15288 938802 354818 251397 935809 341750 299922 1248036 501505 614535 1196784 719068 954985 129025 50981 19917 51920 30698 17776 24834 22426 12914 24714 20944 17884 3-Amino-2-piperidone 131410 89400 138343 132409 159070 150935 122783 101988 134137 163873 132870 154475 121310 156079 123688 130826 140101 162236 114692 192012 116546 153244 133926 106952 81425 156842 129892 170753 106828 99817 170040 166776 152971 152809 111641 162966 156912 161651 127507 148315 116936 127466 148673 120430 150410 155244 109298 107856 129945 105150 116526 128548 130480 150756 137654 155233 135542 140427 170070 135469 150863 122259 135907 169519 163994 162157 133195 129456 108140 109334 155308 106305 149799 163300 138855 152817 135740 165494 155835 133941 117194 158191 164826 144376 133908 87021 144318 137545 149498 96086 146153 154147 135957 131406 165191 117456 3-deoxy-D-galactose 12956 20528 46594 0 22797 24724 0 18040 17039 0 7807 10474 68011 82935 107400 51230 45436 65413 33949 35972 57935 38588 40029 44681 7525 17555 41839 4964 18463 21889 0 13741 14406 0 7468 7411 71476 86550 95398 42478 44723 63018 45168 42349 52040 39067 40996 52292 5813 20901 47948 0 18808 18285 0 16857 16305 0 7061 6674 59513 76388 167694 43757 48928 61626 37459 39747 52050 35979 39409 57148 5150 22297 53103 6149 16995 24984 4516 15486 11808 0 14811 6500 79348 74972 105150 48481 49510 66005 40506 51494 56731 35118 39690 58142 3-Hydroxyanthranilate 52604 70760 74201 36208 47305 60643 66966 93289 49958 56858 70515 69822 85987 65293 52748 69584 106177 62142 57545 60790 89443 40169 34762 76484 33601 32194 51071 57500 64786 86003 57922 26281 91285 76711 58429 86267 74847 54262 60176 82185 121687 69763 73357 64060 68038 64540 57927 85113 56246 65234 62214 53948 75906 20827 64988 72048 85117 48824 49070 85109 40497 146678 103619 69289 71967 72744 60627 77831 59595 46038 49872 72186 41722 63767 69423 80645 49803 63360 73743 20810 96506 47247 38924 40047 28410 87816 50561 59874 91001 103937 81025 112092 50574 68674 54241 101634 3-Methylbutanol 192741 167210 254132 250925 256005 305070 241193 192316 242641 295665 234764 266126 227346 312028 241244 214708 201336 293080 177644 310684 206268 229499 278016 160009 187177 254105 248611 274953 192646 164925 241546 276161 271861 240838 217402 333079 309598 328795 274147 201118 189414 275184 268564 219010 296701 264596 216048 206867 202149 182427 234575 218139 259392 291555 254872 321854 205925 233419 308607 225506 229085 214398 239335 240591 352850 315824 203231 220832 200306 176175 345172 190184 280646 310032 244549 232148 253783 322096 244383 245826 201344 244450 277336 255065 203116 151340 277101 248831 243388 167748 261295 302997 249161 250226 310981 206090 3-N4-ethenocytosine 89439 42432 64885 93777 79710 41331 59554 53773 42698 73729 70558 49138 123634 54768 46404 80182 58280 47409 83483 67857 46686 103903 56070 75705 111819 63940 50322 130979 39825 58793 111430 61329 55726 82308 44059 49295 70502 44159 46329 113583 59424 52378 97740 32504 42580 77792 64365 61746 111006 48647 37290 138204 63478 58416 109919 102204 52890 73169 80189 60630 69278 58560 44208 134545 63144 36444 116513 45145 46368 114838 66961 63228 158520 53589 60534 108469 63102 57753 99664 87434 54451 101597 65437 41280 109566 51128 55248 84946 54875 46790 82594 42564 46815 92778 35799 38259 3-Oxododecanoic acid 111133 557579 46282 108995 490065 750455 209441 155578 305933 304607 82765 312829 571705 73178 318906 168172 563604 736246 41508 646446 743238 404109 55429 717661 313171 93491 748222 80223 114877 700046 414806 291727 461749 413098 487888 98079 198991 321733 769285 72540 438416 772754 250497 741847 150166 595421 297998 355384 234009 103101 323428 203306 359124 201301 147519 54275 93917 90838 269030 138943 315046 149030 1194722 66199 740017 750576 194987 601649 562949 297820 729767 238382 139574 611824 405222 113728 428491 535084 127138 182338 226285 274028 365183 235563 114642 491361 71743 93633 527949 606190 195217 78192 775125 646741 153288 192875 3-Phospho-D-glyceroyl phosphate 450771 616643 145322 636100 383049 326261 981092 292015 463016 470662 405333 311752 153492 185031 376016 333605 346713 406182 2090928 529921 858629 586237 1006315 450834 571444 226107 161539 549156 398497 333260 459807 435167 551032 293745 298404 344794 178636 250465 155602 414117 567714 412890 457596 533883 362522 792886 1642806 534231 274643 723529 125212 476583 601222 246864 751219 564305 402809 588128 571594 415448 355835 288260 447565 313012 430739 467821 376509 495500 814502 579045 1000471 504550 968380 383827 138724 748420 426273 321782 743249 483027 497265 749451 605557 413751 514675 226059 168855 258756 438893 346198 400077 633577 467229 605633 931091 511696 4-Amino-4-deoxychorismate 69780 73012 51825 62844 62437 61013 91320 60495 70179 63116 48960 62333 79105 91932 86085 101234 113400 79478 160503 106676 77920 81699 79627 73717 53779 52367 68792 52562 54619 45944 72012 51666 34721 58769 50437 65028 65541 75112 80369 79388 109052 44877 85099 81197 60831 86758 102669 59677 58706 66317 59655 52497 98049 52795 67851 63299 50999 70642 60787 84771 79996 131104 175330 62203 104754 68774 66494 66814 69481 69182 89281 64114 58862 70069 67914 78639 55798 50257 87064 55319 64662 73081 71581 57312 96866 111854 65175 76834 96733 54237 94089 102126 73015 60490 80531 60904 4-Hydroxy-3-nitrosobenzamide 189264 203281 212146 188383 199657 236536 194840 221667 223159 199825 247864 221863 148506 205068 210952 183803 206553 212937 179068 189254 215909 173342 192307 205146 134509 206097 222150 154224 195931 244321 154737 199902 246522 189710 242143 267928 224323 222877 235077 192963 208238 220239 178674 212377 222017 191123 204256 227462 185335 219335 243497 145060 193618 220652 181918 194513 221406 184145 191125 229262 157207 211654 205558 148128 204719 226874 138499 223641 212944 169211 196073 230189 185012 199152 207820 154139 197628 254185 194224 213504 203216 153096 193909 226506 165038 203576 212742 200115 214493 199615 198237 214929 221550 184292 202471 235711 4-Hydroxybutanoic acid 1107244 1208868 1161725 1034822 1256094 1487023 1298801 1463383 1377921 1163538 1675191 1133578 984884 1443116 1175825 1039281 1192100 1341042 1076459 1461368 1371644 1086997 1265147 1084810 1045481 1238088 1309333 1219706 1238831 1326875 1148148 1480895 1248300 1206680 1532009 1394736 1367589 1489908 1205970 1167708 1470911 1389811 1229418 1124522 1244444 1208435 1373049 1220095 1415069 1245642 1298235 892204 1324279 1082103 1174344 1375557 1279056 1113497 1374608 1379467 852043 1361952 1140425 1048975 1241366 1425188 1012290 1444009 1211993 993029 1311429 1414300 1162608 1232808 1173389 1059145 1344016 1308641 1291359 1398178 1242545 967313 1288551 1483280 1090844 1139516 1297422 1046682 1150212 1205354 1334114 1424396 1427068 1119467 1311869 1283560 4-Hydroxyphenylacetate 103060 119669 104841 102511 117857 105066 119567 109982 123099 92477 107653 121621 91178 121536 107264 94827 109250 104343 97300 122420 111057 104502 104848 114942 76250 98793 115531 86782 113003 131066 89180 125081 108781 108509 110743 121524 120363 94597 107897 128666 113335 109723 96142 115690 120241 105239 106119 116726 102728 122383 110437 79901 102386 112357 101267 104505 111438 111971 108963 104079 82792 109913 118803 83573 101780 113847 77381 133037 112071 84733 111098 106036 96808 106421 106728 104197 104666 108292 130941 107836 108180 86478 114971 128224 82035 102061 108006 118661 115256 116306 96588 104946 110559 107432 112474 111584 4-Hydroxyphenylacetylglycine 224447 254403 198293 238577 179999 220566 178009 232832 234894 170767 196864 264776 144167 273322 247201 225278 281501 205840 312552 242474 277087 172306 207149 182341 117151 106927 189395 124569 182980 235832 147038 181050 271429 168693 174515 231793 264298 237048 188205 232362 421242 226867 232303 214995 199541 207097 192380 237552 223924 192191 176788 161000 235408 176453 164351 212230 241922 213769 164738 287422 226804 251948 373319 130597 283872 283996 209850 245139 203015 116842 224633 287887 173579 167157 211922 195219 200422 247120 240674 144318 227850 144939 176207 255317 220030 206349 242401 191388 283355 199392 237335 199513 197852 269221 277922 283673 4-Methyl-2-oxopentanoate 127943 112152 112515 125402 107847 103509 123607 120653 106757 121456 114022 118319 143007 111081 114231 125249 100407 113664 121305 119874 103924 110876 117102 88575 139177 112776 111368 118878 110838 93013 124574 121628 107374 107349 106434 111932 119665 105516 114346 116599 112562 122459 116169 125667 105949 114197 113220 109097 113747 101024 113683 127075 107712 111365 119802 109464 93950 113900 112150 105663 125362 105314 113536 140170 124647 106789 126526 111612 96206 121739 114454 98260 130491 112886 120527 100787 130316 120194 115202 114850 98768 129910 126879 109397 131486 109640 106941 115241 101173 87619 112238 117716 108409 126274 121516 103603 4-Pyridoxolactone 129217 142937 173250 38470 159547 160903 149704 139540 149799 145775 135842 157687 128868 148423 155329 68675 158265 151726 124961 157904 160083 125700 152981 153054 124738 160690 144288 133623 156919 164999 115586 154562 151305 0 153662 169744 137209 146012 137331 0 148857 145383 123943 154829 152754 0 155530 146567 28494 155071 149500 121859 148791 163762 142243 148779 155477 60056 148849 149311 131271 157059 143842 126628 166206 178672 112802 152712 157646 120808 140823 144614 36211 149665 147850 125052 151054 168277 38559 154147 149156 111495 155318 149755 131973 147423 147665 131249 157366 146023 0 156585 151484 128889 158119 154368 5'-Dehydroadenosine 14522 0 45069 23421 0 0 39287 30119 32874 14478 25137 51009 178713 183271 114437 120175 124812 73944 107370 195939 89539 176967 222643 176126 27562 0 37930 23142 0 15204 0 25842 31226 21166 50620 56334 110464 129535 134105 139583 112460 96423 177809 173300 100728 198758 180977 127901 20948 13760 16397 0 0 28980 0 15521 31701 28124 30496 0 127589 85726 279964 97916 128092 47697 113382 115686 117447 141441 155840 105742 0 0 28204 0 0 14629 39980 23853 29740 33287 26860 44560 86350 142880 153979 151283 130021 95682 246717 221694 99705 260511 219576 184146 5-exo-Hydroxy-1,2-campholide 21226 54859 29208 33148 38716 62177 46417 51011 57571 49133 67068 68629 36262 47588 31725 19967 50178 28102 19329 32504 28439 20080 49600 33842 33604 39695 81740 46061 24889 50334 25842 55082 46587 43216 71932 69237 24024 27751 30949 44108 104879 31389 42954 28571 77159 35358 28613 35921 59038 74247 88155 22345 46969 39920 24784 39245 73829 16402 47631 59457 52655 62214 64948 34052 52984 82595 46568 74603 54175 44780 51350 92701 46029 44424 42863 21920 21367 51603 31811 22869 64139 19394 48561 38191 23833 27829 27920 43276 90001 61313 27230 63038 29248 32005 44003 31944 5-Hydroxypentanoate 133997 168926 143324 123974 150652 160634 129801 161664 162490 151941 188597 142888 106542 189491 141311 107074 176520 172366 98693 186113 195160 124695 159675 104143 108168 125260 148429 132251 123095 127097 111450 189902 216054 134494 223233 167356 142335 158450 145126 151215 195135 190990 150086 139699 171207 168081 219621 151636 139408 170140 161121 120805 119717 147143 132203 139820 160418 100930 170562 155077 99270 171246 162495 111113 170957 156955 103168 174797 157928 118603 175382 178747 161118 115217 160164 105430 190533 178377 114331 130012 176057 103320 129164 146223 120852 165629 175427 128762 176139 157357 173915 181092 166305 156455 182519 159962 6-Acetamido-2-oxohexanoate 97075 95170 126168 122748 102092 130340 119161 103485 110677 90125 166265 122550 84770 101803 120482 96257 122728 112728 71048 79247 105635 97845 96376 107708 67087 86592 186165 81694 86463 124818 68190 109118 161703 106754 155760 182789 96540 102226 101410 149301 106524 133560 102815 122504 90662 130453 61392 116876 106600 104708 121308 51316 116521 92885 80978 112123 135100 139944 121655 124674 85634 100410 99075 74161 68350 131113 73892 135291 121663 85618 82949 91239 89314 69149 120965 66548 97346 174621 143905 99714 139624 82470 112694 119084 84300 95281 99861 103003 86695 99069 91044 88007 89448 103708 96655 139419 6-Phospho-D-gluconate 115411 156463 83874 142380 93111 114872 215721 85927 126812 119982 114660 98114 103144 89815 153692 119566 132133 138912 386031 167299 207692 149656 199505 117172 136207 75532 124603 164404 110333 124320 133872 131073 171156 129503 122625 129665 107729 129265 81205 190953 206394 130208 141368 169158 97033 189258 338922 126897 95369 123633 101113 128148 139166 104974 182375 144436 130369 127054 134165 128116 187701 165014 137271 114627 147587 143712 118801 133348 199449 144080 208397 121734 221020 115301 116454 158647 127250 121768 170892 120768 140063 162003 138518 127860 246448 114271 79187 112719 155225 109043 141617 183586 118816 158436 224160 114524 8-Amino-7-oxononanoate 46397 82089 167990 59068 51418 55826 59878 64865 57291 77382 108291 75427 57430 92390 84818 56994 88598 74708 60587 110486 147075 66130 102267 68625 65593 89798 79552 76369 55963 89143 46761 193562 75209 52434 83783 88003 84138 54244 106567 88206 165983 15037 52831 67206 84683 76526 35998 48359 124686 72879 67294 55997 73356 58839 52802 77032 166605 97660 50082 30040 73486 55432 110961 62320 89348 110258 46370 128816 56808 51818 86386 27391 69924 58672 66133 158627 61749 66425 55193 76611 51797 44543 101836 38156 32080 99706 71831 56882 142582 70052 64750 64929 75086 118987 118500 76055 9,10-dibromo-stearic acid 59779 41781 75603 62810 45778 68998 57151 46668 67560 54526 49977 72079 118545 132083 71237 129012 146422 71140 131334 139756 64681 167534 144032 72767 49287 50795 60341 58012 42578 66926 54700 49753 74453 56333 51275 81231 130823 109541 60906 100823 125169 34341 121184 127272 61793 134138 141012 68524 56621 45867 72153 50103 49096 67140 59827 48551 70463 60743 51492 71691 137948 124369 46937 106844 159301 66446 153782 164891 60069 148447 221606 65429 55208 46374 57989 46934 53030 66319 53935 52561 65786 54285 54415 62131 128790 131523 67060 146469 163937 59910 206839 202117 71587 132922 148994 69330 9-Oxononanoic acid 109844 110064 216452 109417 103852 172553 120318 112737 160845 119435 109564 150417 102887 113507 222069 135364 109502 124941 88998 101242 102493 91515 170603 119647 105518 131226 130475 121582 107497 130339 104507 116542 135914 126627 111618 138259 122006 112360 127966 103675 115515 124949 119167 110288 124938 123065 129594 142348 164711 124394 125227 102414 104046 167215 100283 114934 198025 121581 112628 149886 98790 121397 301233 104130 116561 112571 96261 112163 110675 82251 109285 159264 116074 120850 202131 114934 104159 168157 118805 133824 119013 140681 97396 128383 75013 122366 175048 93310 138159 104678 136660 149391 110621 121632 115586 122778 a Cysteine adduct 120192 87741 118469 123206 82548 109670 127474 90157 121427 107740 88066 114769 135448 145081 150561 136775 151078 133643 140936 181049 160826 168959 179353 122854 113907 70426 109773 128173 92130 116707 107254 97740 123765 119120 95077 113183 140872 184337 129394 179120 193365 141955 160451 172289 126546 156195 200710 135774 97655 95457 108781 99406 88221 109803 118612 99744 111530 107373 94330 102759 140033 155361 215457 141706 180384 135901 131841 177791 148419 144491 196134 140957 128335 106726 108408 114718 87289 120988 132834 96231 109535 107451 94263 100489 149320 169956 124617 154414 186635 140569 177457 166314 144891 184047 187984 123593 Acetyl phosphate 29327 21408 54146 29781 27117 58043 26036 19262 56882 40198 36102 54269 69870 85832 83204 71723 57660 80064 68339 58736 80500 66984 58641 84291 24602 22803 46588 27107 25067 61928 25368 20525 51773 25924 16705 52127 70562 67921 77617 56374 54809 75913 56368 59743 68630 75656 72155 67896 34049 23278 55004 25037 25400 49493 31422 26183 47507 39560 34771 47894 74163 73162 101236 51040 46611 75134 59367 55117 89235 68210 63936 72658 32967 19834 48016 32104 21937 61336 28651 29403 60196 21832 17834 57605 76238 78411 79546 61012 56656 80825 71870 66585 71581 73602 70365 74601 Acetylcholine 60963 56131 98078 76468 70278 103383 76185 77368 98153 67433 65964 95622 82035 92723 98277 98783 99940 111936 68606 100083 103017 97382 95809 100470 56587 61238 83076 69704 59942 88132 68029 58873 88528 69983 70684 103464 86712 104808 90521 88252 94501 95076 99281 97359 106530 104751 115261 101815 73861 62559 89445 67615 63756 92337 75507 82686 92968 81571 60215 95468 84580 91319 125263 92458 108016 109927 85801 110538 97605 98110 112981 101431 60874 61118 94178 69010 62957 103528 67298 64852 96995 66268 58443 104148 80340 98690 97954 99136 104398 105645 97463 105535 101310 105967 115525 114796 Ala-Ala-Asp-Pro 700047 729110 676211 724565 758945 687635 751435 753413 723124 756025 725223 721430 706985 715731 725135 686826 706277 746002 739600 716807 688295 738442 712286 672304 663750 753958 691654 757388 698914 698925 728941 739439 685756 739031 758066 727929 814754 720991 721189 739497 749007 713984 722294 785719 714498 735187 742590 671794 706766 802786 702452 707668 725615 699848 684892 744975 637312 753312 718354 706751 708425 694680 669127 667072 752979 738977 723985 725228 737731 702744 783592 705587 701569 719782 716314 725750 766943 689421 728909 776338 706860 704284 711052 695911 638898 722701 699978 762405 660525 700075 754968 779090 733831 756358 777007 679052 Ala-Asn-Gln-Gln 317026 381787 394057 390673 322343 431629 316038 380140 413491 367964 283335 553870 117147 157155 289152 215940 214253 282984 212184 203108 211819 175417 211561 227090 206449 461770 395845 268954 236448 276073 232756 319721 431724 411543 361731 400962 239046 244473 307206 199791 210039 229627 147304 208570 248748 268202 254018 214537 344276 399531 351852 216069 311548 341412 372443 459860 439284 361463 323937 395908 148229 314198 415971 156124 180236 275000 150871 215865 175631 167464 202215 181031 436767 364628 369171 351358 377180 436194 380932 365764 357192 251825 341149 535411 208527 219618 145850 216912 228616 199084 235909 179523 284406 162405 226074 211102 Ala-Asp-Gly-Pro 9490084 8790011 10845526 7430896 9421701 11684403 10637461 10145910 9721277 8621913 11837873 10213824 7056284 8769930 9838227 8729473 10104841 9138248 8140617 7828824 10151471 6684880 8453600 8926190 6068335 8385071 9170914 7177089 8486474 10133629 9080102 8662291 12226214 9052180 11923437 11350889 9902804 9390303 9310271 11115778 9998101 9752382 9652366 8178531 9436016 9026959 8671199 9734680 10034703 9548248 9565618 6221215 9419162 9258918 8448364 10474896 11533274 8653178 8198333 10592039 6908066 9099499 8694138 6016539 11294184 10635894 6719164 11041024 9742314 7174148 9027649 10970052 8670348 7102697 9550594 7236308 10280577 11281988 10494597 8770448 11314641 5083619 8705497 9277233 6118861 8873192 9474279 9556098 9101236 10146039 8751687 9597431 10228406 8472155 9121309 12548918 Ala-Cys-Pro-Ser 86970 94222 29393 79400 79258 58159 171125 41465 57180 71096 107173 92086 51994 55054 109582 106151 46342 109329 150047 163385 133622 181451 235687 105766 123586 100597 55811 137738 59070 84259 95095 129834 89586 159924 136578 115901 87874 115054 56791 119879 93183 102170 132800 107192 83179 173188 250687 96011 69323 95849 56461 80619 70519 48776 96655 119437 52177 96625 119001 68997 96009 70966 111055 113267 97605 85877 99838 106524 156440 139517 216748 93175 143232 60108 67107 107883 94467 75355 111000 90081 44042 96460 138046 65000 166852 50000 81448 78632 56525 72597 126397 164258 89162 138205 216947 129832 Ala-Phe-Tyr-Tyr 53502 53501 99111 63964 65867 108101 75188 56336 119495 65573 46352 116098 95590 101328 112011 120484 113138 128163 114498 116055 113378 101023 81193 100390 67117 63585 110329 62455 45578 99300 53913 40553 96099 59116 52028 104633 101176 112275 109780 136224 87592 100771 115924 98145 122880 103579 75150 137303 57418 65384 85025 63581 52829 112051 54311 71953 91774 72347 45579 103769 89641 110508 127037 76104 121143 107142 74241 93825 123020 82076 133429 103877 60405 51194 84140 72565 60596 105257 61955 58011 109580 59159 63653 105858 119022 96085 124325 113264 98770 101808 92680 98686 147086 70467 103178 113664 Ala-Ser 54687 28888 31791 10908 8690 10892 11524 11618 7899 10816 14469 10037 9042 13055 10375 12389 12969 9983 9198 14430 10509 12798 14742 13225 51240 40036 32244 67512 46362 47166 98898 48987 43724 119326 62140 69179 9595 13460 10599 12933 10733 10860 12981 10245 10288 9701 11380 10431 46408 44044 29408 28257 12830 13061 27764 13022 9724 23009 14351 8877 8577 10410 16361 10998 8727 11407 10715 12665 11530 12730 14098 10823 51679 33787 29941 38508 21317 18794 36478 18425 11342 34461 16534 13986 7454 12407 10497 11488 14555 14431 10001 15978 10292 11926 12303 12709 Albendazole sulfone 73397 108173 118717 84030 99988 157520 74686 92226 132635 66400 99784 145600 155229 191640 155348 232402 360706 189165 286663 379854 242126 364278 491279 294881 70169 95569 127919 66637 96837 129915 60611 89080 132982 69613 99050 131198 163900 212141 135997 211207 305172 192025 272474 378684 214780 410312 560318 271589 80852 98860 123664 73621 100664 120097 71915 115692 131522 77637 91775 118052 155184 226628 226167 177343 287387 178331 268954 373396 252534 342197 485272 276741 80732 70323 102741 71993 106305 153244 71642 91667 121394 75437 99602 137715 134699 207261 143245 229209 249152 162401 391872 401481 216363 360505 461002 268054 alpha-Irone 224752 747624 221175 252356 684208 244388 419388 906438 261281 596376 812439 240835 195501 697387 259259 227725 742573 232019 282977 814407 222377 572094 784450 239913 163223 822993 257898 188978 646350 256236 259232 765418 240646 689622 788575 261469 281385 664483 239102 265612 698074 234213 376674 752718 227060 581126 710661 218350 278560 723331 223623 194413 668874 222326 309331 799820 250133 566672 810707 248795 196107 759644 388538 222074 607473 230740 305979 793777 228647 430783 776872 234491 263076 660046 235724 244782 692995 257467 437224 723101 239462 364528 679360 251988 182931 709416 255706 267898 690070 214850 418669 807163 214758 646460 818216 214304 AMP 178560 185094 176675 148129 136264 189873 196930 119702 137019 113949 152625 136991 324166 338393 375507 424563 421947 388200 1125226 435409 529806 357838 561731 285148 192517 125665 189936 171270 127409 184479 120749 148977 141606 106901 115958 133703 311426 340980 225642 419585 607882 382103 373193 362526 311183 493369 808205 336837 161357 188441 185155 144045 153690 153887 169051 166715 140269 110515 143733 135117 494138 450487 437955 388729 433955 424599 344262 387548 512651 375342 562154 325610 243136 153577 181466 190518 128981 170488 141961 137281 143458 115363 138717 128943 613488 321207 203054 329886 467430 390986 371046 431715 375872 368382 566230 300499 ancymidol 95778 153650 94833 101355 76686 100159 106619 119522 207816 71438 96339 119644 95433 152133 99013 115726 171730 68811 91057 136245 127312 69563 70819 105830 50819 96521 133641 73720 83162 121287 100337 112503 115793 91755 75474 85640 78074 139529 85016 152168 146800 84857 100747 105063 104944 115219 117827 128069 113448 107852 116614 100365 98106 107289 75276 84898 152877 86067 89005 133568 67139 105701 111237 58553 114752 125966 76798 123799 113825 74982 115556 118181 80707 75321 121861 74065 87616 92847 125599 75043 106793 71539 77164 153902 70962 159524 91141 104171 155405 63891 124673 143049 88466 109434 101512 173953 Angustine 141994 173304 137857 144034 138083 237918 153261 171647 220475 203089 148985 164777 265199 154756 310122 249800 249707 360042 218458 281070 366348 280574 220324 382123 137410 189959 271465 170346 121402 238641 116622 223584 186920 124894 186657 182471 222654 338780 390560 332345 382936 399273 361073 429540 486227 391047 212179 633394 166373 174879 183926 143903 195846 197040 181047 174926 217699 125077 135077 203667 234689 304452 304858 223689 210885 341836 232123 388453 377027 247252 270114 509538 213243 212783 253941 215785 157881 209759 157958 166877 253235 91073 201305 183508 189339 331577 391193 350663 381747 369181 311336 331039 485836 286483 259126 563942 Anthranilate 189634 186059 210378 230264 206107 203165 182873 230541 230004 214013 155695 211275 201994 305067 166090 226790 269509 122135 213315 211284 187842 175844 203685 200739 146269 189498 204565 177382 199166 185885 186247 171098 196671 112960 159999 181683 179597 224355 187236 222834 228183 166292 239160 229403 202830 208266 188194 197867 210944 182990 202532 194343 216704 196947 208397 175878 215781 194067 162080 210393 182142 257268 323461 115742 225460 158084 221686 212241 170749 188004 210484 191839 134897 232229 195064 207648 192576 186343 198143 170488 208628 197919 148196 210857 146796 275193 181962 245391 274747 170324 234136 211152 191028 217101 194882 210672 Apiole 64314 86171 72860 78570 77658 86701 87905 84037 93627 68506 131258 106753 55444 73855 83111 67989 83433 89307 63056 103193 106246 66865 67487 83612 48223 74346 123478 53726 68717 88602 52586 74318 92222 68724 85421 76814 88720 84140 88280 76041 75667 95328 89221 80018 78377 88797 112362 96809 70274 76487 88648 40939 102257 99353 57242 72423 77519 74185 80290 90803 53445 71377 75468 46522 75760 99898 44115 121387 88735 43653 65993 53259 78817 70431 75962 53710 70442 88914 62443 70810 84795 51391 77837 94505 58602 76889 92686 72672 81803 77937 78461 80060 84153 65967 79708 89696 Arg-Lys-Asp-Asp 28712 48897 42503 86109 33994 49778 50301 61052 104839 55609 56165 62935 51427 50209 44588 46994 59336 71879 47952 75847 65293 47022 72550 55877 58829 41505 53536 61175 52406 57485 52820 74815 59058 42075 48484 48641 40331 47135 49965 61653 57173 56218 60078 61128 53009 55389 62557 39448 42496 69335 77779 37784 46356 49179 72582 53673 45132 54082 43797 61584 45394 60219 57974 41378 44315 51402 46089 72294 57013 40405 80702 45267 34852 44783 62271 45872 34169 52667 63330 49266 51840 41951 44078 70138 52695 58167 62482 47395 92505 40598 57239 69972 78687 60452 75746 60426 Arg-Trp-Asp-Cys 66852 78889 44884 63838 91886 63491 72839 64571 51999 69915 82586 56961 45176 40382 52272 63470 59607 76073 68340 81129 79746 102704 89235 89489 67555 70904 52791 71957 95988 63360 89042 68804 63019 92633 81773 61931 44102 52226 47456 48192 72530 55164 88196 75413 72689 89363 79767 93657 77689 66897 35299 68977 84219 49360 66038 89568 68791 64687 72941 51768 37598 63209 38588 48912 72801 74756 61671 101562 77126 71070 104391 68642 62136 77364 32260 68743 94675 54801 67190 68102 37262 74049 88402 53258 39377 52950 49313 68871 51281 65776 67579 111393 62963 60393 95427 105134 Asp-Asp 143818 106839 152496 111588 82730 127355 104542 84078 140284 104285 91598 128292 91902 104039 141448 114550 138709 121225 133273 134443 149135 126048 137810 124263 121573 92503 151179 192060 141484 176986 219282 149760 196196 258768 200750 239015 103046 121546 110681 156715 142373 121133 125823 134713 136748 156496 150220 126849 128690 113369 148505 131171 103686 136982 137101 94105 126169 115261 106724 120231 104841 111681 192627 107559 138714 128925 101946 136639 128423 134070 140587 120486 172257 104010 161295 181553 111686 154388 140709 95415 144887 116418 93842 145384 105544 121512 118290 135293 144656 139245 127312 140581 136977 127531 148537 133533 Asp-Gly 158096 101681 78511 54791 40692 33511 50466 35803 29988 34585 38598 32088 21276 33314 16241 29695 25590 22873 20492 32590 19080 25647 34775 18832 138975 92001 73198 185245 108420 94727 206736 129858 125346 304773 165776 185384 23350 29057 14949 26321 34463 26205 30658 33370 20126 34676 39217 22644 158290 95737 69528 82559 53228 45863 97046 65003 38570 109582 43876 32530 23248 26604 17806 21355 37972 21698 27985 35657 19452 31252 34884 17311 141433 103283 68451 112720 62926 63264 117484 70276 35814 114015 61805 39608 23041 27028 14561 26718 26657 18839 34652 33281 22773 26244 41301 21722 Asp-Ser 64515 44727 53919 46187 36009 53711 42594 38944 59834 39536 38949 57916 44665 48992 59548 55570 53859 57685 47110 63296 60853 57700 51203 55034 62745 46902 59466 93771 61511 72430 113333 60738 75309 115343 83559 73842 43524 52967 53883 50862 56071 55672 46419 53472 60950 56054 71464 52089 79259 41916 58700 50505 37408 55753 55916 49354 50462 53629 37899 54697 39771 41727 81659 46240 46010 56762 48122 49080 50923 51979 53000 51895 61216 44561 62499 67058 46756 68741 58236 43452 54192 55397 44711 57130 41306 49867 58566 52263 54015 59271 54131 57196 52177 52983 66766 46900 Asp-Trp-Gly-Gly 66433 57156 53841 62088 50766 89659 97644 36466 65650 50749 54148 72331 102068 87742 135739 134029 104775 144232 133893 143185 132294 163640 191963 131080 72586 42635 86610 69475 45587 89860 53976 52635 83993 77644 63296 83114 135850 154168 131949 151590 158886 134425 151228 166861 129164 172887 212900 150583 44211 55204 74324 56960 40826 76333 64334 65055 72294 70132 62264 48462 122782 115431 163164 108255 116736 144081 118460 160315 129020 141511 168708 137106 88666 42220 77729 62755 49362 81419 74614 49884 71268 65586 69328 85041 178847 115774 107015 113344 130463 144994 136513 195290 109368 143062 209776 119231 Asp-Val-Gly-Pro 1056459 1042625 1054090 1098223 1148961 1110223 1071220 1113356 1136896 1170943 1091243 1042635 1018423 1122974 1200786 1050095 1094674 1128098 1144984 1119525 1077697 1063476 1108357 1098863 995798 1159111 1136895 1071296 1102317 1023576 1008473 1095737 1067323 1138225 1123115 1066379 1138126 1088393 1063184 1076114 1089118 1084594 1103610 1232676 1097874 1079814 1104335 1124439 1065736 1057809 1073355 1039155 1118357 1116576 1130687 1125263 1114643 1134611 1083859 1029622 1036927 1082251 1067602 1032850 1098314 1136092 1061517 1123415 1134859 1020140 1060393 1143356 1095299 1086059 1088077 1080423 1099473 1064663 1095327 1071549 1143076 1031314 1071764 1121616 961230 1073143 1105574 1071219 1054741 1133184 1088726 1135098 1100814 1136090 1117296 1098424 Barbiturate 162445 68658 54036 0 76712 54381 47913 74188 55036 66708 58085 65242 86433 22228 60798 0 31091 63831 100848 27535 36961 89171 34998 25860 105384 101023 40535 113656 71588 23680 119552 32059 38286 0 79007 60591 54389 43936 54038 0 41256 64709 91881 49067 56111 0 47163 27607 0 43090 38982 108577 86036 40798 47167 37730 26237 0 54269 39244 104271 44730 58776 80988 51357 57499 89138 56792 27754 94385 54672 33939 0 27601 37786 76367 79607 36754 0 90967 24474 132939 96803 57417 95287 61009 35188 58955 47523 21107 0 83514 57528 0 21302 55176 Bendiocarb 52205 68778 96394 79551 49173 74438 57325 66498 73223 64294 73198 51040 39878 64111 56077 55570 65770 60999 36959 72481 82554 66402 59198 61559 34442 49960 82228 51638 54608 68541 39043 79198 59443 52405 65755 70892 62194 89009 76889 68003 85900 69054 51353 65332 78096 65500 59404 90826 54118 79625 51993 50247 57577 75099 49044 58983 67178 57741 81924 74984 49589 73767 77717 61869 69385 64680 55096 70327 77849 53289 52064 73713 61451 82545 93860 39398 62654 75261 59674 75976 92943 54928 83887 73159 69732 65770 66160 62956 76826 68518 54665 74166 64480 64159 65681 75653 Benzoate 131239 152486 148624 130392 148705 146839 150024 152410 163706 145172 140988 147502 123282 131380 154508 137498 169469 154315 128640 141719 145221 152979 134593 158617 123685 141751 147375 114176 149949 164731 125568 149126 138202 140572 147891 166628 149018 151177 164550 129641 151987 144384 145848 173763 149340 140898 141918 163911 135952 151353 170122 125527 143466 143407 151361 154472 158248 132317 141606 148808 137636 156599 154074 135915 141703 156212 139173 151168 169750 128298 146409 154307 126951 152350 154057 136384 152242 152993 116188 156102 174156 119781 135244 158248 125478 139771 151276 147173 161794 148388 134544 153697 152574 128953 156029 154963 Bergaptol 183248 175153 171490 128779 109369 177128 65662 136867 155762 69680 108798 168164 195318 132321 145613 102505 168158 187577 132808 117754 150954 145030 121556 197284 196264 128584 178616 174805 163721 183164 247335 161444 166615 97531 163256 174583 70549 133713 138239 74216 133480 169864 119415 125537 143429 54343 107536 169959 111788 161505 164108 174963 117868 160315 131207 105469 141488 85318 97572 158911 206364 139126 132582 158287 100257 185969 155380 114843 177936 209915 99945 175957 109187 166235 159219 155414 145429 172631 115378 113118 159621 173572 85203 171245 175557 158182 157462 75214 120920 199159 90981 113537 168077 118521 133173 166453 beta-Citryl-L-glutamic acid 100711 91367 124986 105193 67823 114965 140194 67478 121556 83764 68428 101509 138846 148628 309452 220871 214275 258871 576686 253170 426902 263080 322988 277614 96433 51103 132375 95374 72033 143257 81365 88651 180716 68098 73057 119446 188640 225296 186385 262494 391568 330026 219269 279728 250646 360338 522837 284468 73456 73699 136891 90319 88518 111224 103174 89935 145119 114082 86179 123205 260345 219939 312956 194611 274226 309687 195059 210940 429842 238866 332562 307380 160222 69687 126311 114000 81327 128164 122297 80533 136895 100671 84350 136190 332414 155265 159635 219297 298920 287044 236593 297480 276555 229110 372982 271258 Butanoic acid 147294 138098 165355 167857 109561 135977 158704 192925 151297 167991 228595 121820 118821 172508 157368 129999 174811 163468 153939 178034 164448 177970 151605 117673 169056 200012 129538 162124 130402 182895 146485 150660 149270 140260 192459 173134 139053 153170 146745 135426 220818 134464 142294 152142 179949 175750 126421 188936 167376 177903 164495 105962 142097 146073 123338 177268 137967 117177 119904 194566 106901 149091 172978 143833 171455 159896 114792 177884 157538 113407 178786 115657 146217 130552 146522 143815 143520 156833 179474 126803 153663 162332 151798 185314 140741 187635 138798 143725 145310 164592 162583 180702 152770 139200 145933 138495 CDP-choline 271122 234565 119609 313087 296639 128435 439281 324228 208453 547130 446339 252059 177173 188732 19012 185743 193318 16697 183632 202857 20766 211533 172703 14886 287889 270044 111186 327804 277593 141456 395545 331100 191358 404723 341787 194252 178770 204052 12959 226011 186359 12565 202164 197415 12848 196571 210202 15317 298631 241260 133089 301551 294160 112855 364514 350581 145597 392771 409362 196914 142446 178086 24911 164091 194321 15559 179708 181816 15264 187604 198125 15172 329941 253234 128214 336531 280871 134917 377762 297559 140043 392718 391269 192873 175197 195707 13502 184391 176650 15801 221172 188398 16976 204099 206903 14831 CDP-ethanolamine 665453 650710 491328 1944029 1505145 1118189 2765960 1819932 1417764 2896612 1855254 1334645 252781 271939 19813 272381 274521 18124 237531 250085 17599 261167 284914 11604 693834 686902 474167 1049145 913871 662864 1110604 1039091 791024 1256230 1109444 781066 271097 263723 16968 270817 290174 17212 285580 246875 14064 285230 278568 13573 751640 705035 437967 1145411 1152393 873220 2039145 1754124 1324595 2612732 1863368 1523967 258794 266522 29663 231056 300026 17771 262210 288225 12176 264053 275296 11416 736696 712027 475584 1237868 1120303 856582 2035182 1490983 1241977 2065461 1952733 1535151 263158 282949 18120 298551 281342 14387 257372 289556 14661 288610 276272 14090 chelidamate 65006 112406 108932 79303 113283 117958 81907 106967 118888 107442 95439 129502 53277 93096 87801 90637 101424 113152 93583 96822 99606 67667 100702 124053 71346 84557 104890 51708 92562 117595 70559 105014 126374 100148 115947 121448 95719 83955 115039 73231 95080 118502 68732 95496 145891 76876 82767 121622 102548 115410 127217 48782 92376 157471 76566 95192 131728 71517 88852 134881 57179 105605 111810 61918 105415 139375 63554 97253 110573 82445 87094 112815 120543 81982 108090 63123 93957 144054 78610 93915 115812 81176 81496 138051 73136 174288 103789 90274 105293 128006 81231 109181 115503 72013 111504 111620 Cholate 53249 58757 65482 49597 29903 60664 59975 39949 61787 53462 36416 71010 41572 47772 48247 63163 67043 61241 27908 48746 51365 35995 37776 61746 56250 52371 74299 48468 47302 61984 38802 33830 117084 105373 49614 104468 51640 61466 77023 33885 42692 62382 44768 37995 50150 42484 31249 43269 54588 45102 50232 41479 39291 78934 109789 42646 60294 60527 40770 55080 44909 59385 102869 32453 43639 55292 39463 44638 42910 49956 40529 66373 127082 46487 82266 55974 41785 63637 49857 52527 96370 47854 37518 60796 30957 70599 69990 44583 49506 53567 45244 48142 48925 47415 31072 57601 Cholesterolsulfate 169149 179873 264922 197674 160762 211253 215270 152789 188185 174144 192878 171942 209220 282106 284009 230525 273088 196759 182485 252850 167733 216851 256220 207129 131444 129793 173311 162022 157015 189886 141314 235243 190753 189718 148225 188301 208615 248522 173942 198515 254822 225020 232657 320981 214785 324156 350400 235732 173243 258101 162982 143551 185564 201033 191592 174770 181249 182782 197566 241953 111742 243463 167077 150235 253106 213352 205339 295726 187889 162960 219077 173076 150841 166085 203255 126582 140002 200221 229596 152928 200129 154754 124563 230459 164927 262132 208707 285525 304842 192645 253035 298706 288214 369500 327145 180290 Choline phosphate 39416 30578 237255 82406 54199 243643 97857 68721 258758 113131 68385 226555 48937 44461 263595 58714 49907 253172 42939 52354 285808 40404 55822 265250 39068 41407 225138 38447 47435 235101 43984 45857 228032 44641 38495 254446 43222 61881 301784 65720 62017 258812 57067 76388 266561 59446 56032 355463 39248 39131 243736 63775 44135 232279 103101 51055 224172 136357 64107 77816 59130 54348 436651 41579 66895 250808 48940 60812 260982 56294 48634 275409 44490 33677 235094 61821 52372 232582 102041 56046 239946 118084 61726 233647 43386 57233 260261 57868 59843 315741 54300 70734 287113 56267 48962 285359 cis-Aconitate 38088 11852 56822 40316 8984 37065 29701 9228 33946 40058 11396 20345 98721 101679 49478 98349 105234 29737 83218 73201 14545 61324 54873 13063 42882 14336 50342 31148 14362 28934 28777 11505 29837 28612 13282 31382 123457 105065 35042 123266 98013 31354 76510 47998 23066 60637 47256 16259 44526 11771 50540 31348 8184 34820 32354 13219 46307 26084 9034 23951 102986 119748 55790 96845 96984 26239 66358 53671 17921 52026 57684 16413 41218 15238 55172 34170 8462 40023 36095 18428 29914 25010 11395 25429 98637 92601 32809 106821 88619 28758 84711 62401 21523 68833 50495 16758 Clavulanic acid 156129 181895 79327 164418 139016 144991 119267 259377 141545 163107 98425 139380 135388 191301 28796 124384 101055 91431 113433 84723 67199 93250 150535 84681 95626 120919 87322 112564 115827 145965 135028 50400 106964 103169 82059 132426 153744 111594 67287 113158 96810 72072 144340 54391 125666 90921 57320 82089 162667 167952 88050 114493 251354 109658 129761 120306 76988 150030 97227 208590 95446 96907 91714 92403 114856 144438 102639 79505 58987 160134 74664 90599 122128 76015 83849 123020 93605 75975 123335 95478 125273 127839 81705 102086 72026 157730 69919 99169 97503 32001 130416 95965 108197 138296 92906 194467 Crotanecine 66225 108317 57771 81380 83334 79620 57001 117348 92831 70442 80667 84775 41788 73522 72868 52061 82727 73740 45356 89873 91322 65609 80700 79765 47665 63333 88636 41111 75109 81294 58776 71185 74452 63628 61379 85388 74958 97700 80840 112838 85416 100321 62698 78390 82901 87723 60019 93193 77358 61661 85918 57023 53169 78846 50317 98009 87957 67620 69603 93518 59142 61084 67089 46747 62109 78973 73411 88314 78628 59899 54638 144320 48636 42278 92000 49901 68077 109979 64051 63197 104304 50355 66763 80151 40950 69170 83317 39781 113089 81522 76139 116766 92971 59453 70280 100990 Cys-Gly 69255 75582 61170 59566 46504 78259 90337 33053 68852 72183 85521 85292 110446 83449 79982 109364 93466 87432 98073 137432 89695 121165 143497 90556 90592 53973 74867 75742 51561 87370 90305 67916 68587 92632 76140 74601 109328 123582 82481 130573 126085 91159 113636 107076 72752 138767 163516 93137 59539 77106 66371 71944 45518 85859 81633 69356 79414 71854 90010 67014 129161 117413 115643 107972 93636 100639 105579 120311 84136 98428 122842 86082 84395 50905 64559 68170 72277 79635 91493 57229 74535 74004 79843 72935 138695 88530 86610 96059 101054 92179 125428 135239 74785 116643 120948 88175 Cys-Gly-Pro-Ser 109163 126978 39618 89326 84490 43919 174806 46716 30552 97196 137221 36112 110033 126251 39233 167909 139151 62574 134401 192413 69044 228093 271982 66481 125983 119525 42849 145142 88577 59029 142103 126408 69671 220452 164898 87685 187741 137709 0 177263 208802 39948 151550 174721 0 233329 295742 0 79258 129608 43624 101732 91058 41505 123948 149674 49224 151588 134521 27394 141367 143317 34451 144646 130508 54840 165381 248940 77810 232999 233007 61244 156186 76346 60938 120589 106983 74920 117136 149700 23933 106903 146891 45892 217410 147006 0 121155 140702 51402 164172 184070 30926 166173 242505 30515 Cytosine 115601 91757 127816 73552 113686 84746 127905 135165 117163 120171 148731 119822 94263 157346 102198 125613 136165 121375 114833 175122 112454 120539 89882 75883 119074 112753 87623 105706 105834 127298 127669 87664 104865 144974 118306 146006 100245 126759 105633 97433 111748 104966 104075 96526 107059 92747 114057 115643 138039 89309 159791 74559 108962 134619 85837 120688 136810 101302 104496 147253 83391 83310 91730 86549 90142 119176 101792 101518 140116 75076 100933 131177 88312 108748 95092 85275 85572 136655 141888 69674 98030 91475 91092 168220 107982 110300 100637 103748 138574 127689 107321 129550 135300 84650 90828 135213 D-Arabinonate 152885 159059 379809 164882 158919 319935 190889 129832 317274 172324 144886 338768 284265 270019 422652 303311 409217 696777 329852 321117 536923 375252 400406 402126 177935 163215 310744 187390 149607 322819 191017 147307 300713 174021 164952 464756 300232 379202 379727 358232 453017 898202 312300 376672 366757 337918 459716 380997 182268 138805 269887 182956 131585 332569 192344 198153 306641 186772 158813 311914 280778 385450 713583 273849 423306 389958 283840 480053 430498 378479 402107 380220 156942 169473 282524 167488 161055 354009 179187 150799 266711 156198 191392 316498 137572 369871 363940 306899 352667 394491 334017 396246 418954 364601 407952 399838 Decanoic acid 78327 125228 135360 87406 105413 0 84220 142471 0 95170 136295 0 58929 116766 113196 69841 119838 0 67411 101274 0 60551 124585 98663 52622 110326 112961 67860 112303 0 68541 118938 0 0 110227 0 99472 116017 107603 0 146138 72540 76823 133462 99900 0 109651 0 108761 157981 107142 57749 103651 84244 76589 116374 0 70585 122054 0 67046 129144 209213 59433 112839 0 57515 135679 0 67027 128262 0 75093 108512 145805 61252 93612 0 0 109144 0 60921 115899 0 73299 94934 101733 89104 138397 150653 0 128174 105997 88974 109148 0 Deoxycytidine 225829 170179 156960 259663 199580 165433 210312 265129 233073 234730 175400 193036 277477 338321 202646 300964 547446 176680 206875 989379 198330 278147 211414 189983 562286 244481 224214 636477 211750 179260 216674 186576 191653 211366 192243 206463 216953 234934 244893 864507 703842 486642 1023165 281981 233745 965915 201967 256503 265888 179412 185102 226838 341768 185772 538357 550448 277968 269361 590701 217655 244106 265648 309108 774504 301928 147171 196297 264479 147880 201644 241526 208480 189160 217985 180442 589100 407922 310594 263798 220015 218599 221529 172915 230663 1024121 305645 209423 250189 298248 363431 296498 890529 198769 886753 1282873 444667 D-Erythrose 41883 33146 62779 25182 32693 60233 22819 40580 57401 55084 46514 66743 83113 107031 132627 92118 104047 114685 96988 111815 94759 98650 90962 118869 31011 29192 58401 30298 36604 60650 34543 41792 66909 34397 46114 42530 96299 110829 129454 91610 102681 87112 86142 115634 111631 104961 136463 100245 38692 47158 53670 32504 24669 52826 36837 32270 47470 49993 33801 59378 109428 117873 189442 81752 105265 103804 85245 116467 87126 101047 105129 106760 48095 44814 81881 34836 27779 67045 35673 36654 47544 39576 28727 50054 90343 103475 121383 108753 101204 93198 90757 123770 101690 108802 104333 114800 D-Erythrose 4-phosphate 29070 70843 56180 49811 27934 111087 84722 29251 183506 37408 32027 87020 122751 145953 293869 164771 233059 203716 440574 311483 316108 230999 285500 217671 34644 16587 82404 40224 45309 85906 26828 46178 136646 29024 43881 80663 127488 204600 175775 175583 266203 135743 140098 230419 193868 234256 465054 177143 23466 62123 45197 41795 37741 116113 62047 65336 112185 54886 39366 94809 163438 386916 270542 135809 209632 178323 138900 245276 347026 203234 262171 271154 75083 27213 79747 80229 16280 101945 54097 41439 106571 69598 50220 89350 269585 156921 121089 120688 199536 163244 176775 275371 211636 158938 319093 204991 dGDP 213506 263729 171216 194654 154360 196712 289761 138276 193198 161649 165296 150313 308064 236316 337304 315423 253291 241666 1738548 379265 372632 318911 405175 223736 259936 149458 202971 215858 156886 210157 223542 202816 236029 166950 194031 188564 305556 298853 187245 346595 450767 213343 294984 276737 206605 346896 694675 219241 160153 173139 168254 244163 229455 206770 240932 227884 186233 199065 208948 170435 527454 411921 380736 353785 309079 280940 318677 261707 417908 308390 362317 233304 305251 180566 181600 279556 182889 186251 224862 198257 203250 257424 216521 195014 784074 241156 213218 252208 306368 208914 325792 327821 251446 288729 365641 217617 D-Glucose 52664 18293 43362 32376 27350 42715 31291 28558 39298 21840 52696 41348 61567 33788 45886 60793 53673 84670 68099 43315 49198 43271 90672 62342 19025 27704 39929 26760 25050 40459 27024 36133 41139 27662 50057 34032 51676 51115 48520 38904 49614 57187 47390 48386 52810 101045 84122 52849 62930 31056 37504 23099 32537 52299 29604 24873 33667 27805 28996 45365 44714 41031 68706 30187 50411 46505 40160 48683 50204 36769 61761 76701 30521 24861 34615 26209 26362 54067 34893 23873 32757 20154 37175 72135 63624 40901 45137 58568 73500 61263 61976 35737 164694 32247 53341 49195 D-Glucuronate 178137 169426 189820 164384 119295 234808 210447 160322 259825 192134 158983 234445 233243 172994 292327 168198 179503 203668 175649 179475 255644 140922 169062 190875 131142 121205 210106 165589 151982 204966 150770 162921 208336 192320 159467 233822 143561 214250 264317 172021 226313 219322 200234 208063 197924 184708 223224 275824 155391 169228 212846 180877 153486 257286 241352 180197 208011 208654 126905 225293 180246 203521 476259 123050 179825 217182 132099 182790 195972 116077 148421 203997 194401 154449 238335 184843 133744 219042 214591 175093 250138 178631 135389 237350 176371 192736 200648 151898 182984 214578 154772 205557 278201 144037 197562 213135 Diclobutrazol 31512 32844 43546 41959 51492 45934 38166 49668 53447 49556 63010 41145 47569 56000 65711 50040 61881 99833 40989 63782 98663 51039 61538 103591 34963 49669 37627 40455 46817 49850 39691 43010 45148 43312 60469 53033 32786 59440 68969 52753 60728 96771 56079 63449 102914 59868 64706 88508 40572 49144 43944 33334 44114 45688 37652 46072 44006 33149 36033 41371 33695 62360 64788 41882 49144 51340 57738 72223 80213 45655 72388 125155 32291 45435 32781 32150 38771 44442 41268 42867 34705 30561 50264 45397 24657 54993 72006 58373 61353 82026 61246 91096 93460 55559 51294 97083 Dicyclohexylamine 88912 169172 198284 112781 272865 380242 123927 295078 156568 223042 203081 276832 68213 219901 247497 113262 306959 140078 112998 216369 242926 149557 270235 268212 72168 236407 104216 143868 295868 173272 141092 325701 161329 170921 342313 227589 86410 184504 108722 116611 229282 161612 156272 259312 360014 191873 240860 357140 109409 181753 127452 108488 207588 231811 134779 210270 327023 176627 227655 278543 56676 265700 324836 86363 254518 105338 93574 219863 257997 117618 222321 492657 89003 184000 124904 102751 205655 481074 145628 221863 171030 159918 270235 273637 107206 222210 107411 138513 273695 136326 169301 282741 153902 140586 246302 255657 Digitalin 37086 35119 30661 30373 24884 22951 24932 19026 10598 8949 18493 16154 62080 70757 61580 72251 98935 56882 81676 65270 61498 69281 62997 36156 36130 23149 37426 32492 30812 29463 31298 30631 35858 38538 23753 22043 68759 70899 42034 75724 73946 69350 71125 78005 51090 65319 119413 60172 31733 31324 29532 23297 24589 21869 17555 16559 9436 18645 16397 20976 99491 63801 67910 57736 70426 68925 55437 65165 57630 62610 63201 54943 46957 26279 32576 35640 25643 20368 18723 17656 19667 16854 23347 22493 75397 76876 55781 78571 70634 63423 75944 57227 74048 76666 62190 37798 Dihydrogenphosphate 11269 21285 12549 68518 51147 66072 95325 65174 88608 107244 71599 86129 0 0 0 6812 0 0 6165 0 0 11954 0 0 12439 20349 14692 29688 22842 37583 33331 29580 31669 19978 36679 32196 0 7595 0 7524 0 0 6742 0 0 7504 0 0 20969 19072 13275 46755 39429 51540 79596 67007 83769 117771 82688 100129 7965 0 0 0 6817 0 0 0 0 0 6352 0 9796 25689 15920 52306 37088 53242 83028 65096 70960 83890 77766 87987 0 0 4845 0 0 0 5651 0 0 8270 0 0 dimethylthiophosphate 62749 80225 73377 40432 36504 69190 70252 87192 64490 50309 45127 49671 50017 39961 50142 43322 53177 49161 52201 49037 60197 52619 47447 64101 34758 72100 38617 32359 45232 63740 45754 75707 72703 59779 75679 79615 46088 44930 66103 43640 47303 48843 47890 37575 48526 43610 36650 51247 70207 97790 66754 53170 61820 68908 42316 40864 75973 64202 65340 79080 46539 62276 43509 31481 41245 53010 38648 55118 54932 41123 37890 38563 62343 71775 80489 21913 30073 72390 64747 73506 82670 36956 60693 51824 32300 49873 41745 61676 33324 47943 30748 43647 81745 47177 37837 54843 Dinoseb 160211 196090 198084 158786 165531 217998 154145 180245 184880 178574 191020 215984 112164 179094 187704 171887 188639 179271 185626 191679 200243 155226 199654 187716 116542 159582 191759 145492 153638 213494 135199 187096 210536 168449 162757 209654 159955 180779 196988 184470 267203 210323 187933 182113 217796 162275 176077 256181 174725 220901 212662 176367 168212 249651 145094 156874 181021 167392 203068 210327 129076 191925 233265 115172 167785 256183 138450 192861 220430 132893 167132 237368 189238 194871 157712 141313 178141 202806 184168 176466 175281 137742 163102 223581 183755 189944 189278 180972 213354 184771 178163 185604 193130 147409 215611 231712 D-myo-Inositol 1,2-cyclic phosphate 309636 308639 340428 360507 348546 395111 372012 383553 507730 439289 511540 677861 71690 89200 66143 83549 90948 61763 79184 93296 72488 85462 94535 68576 271798 292021 333293 301606 330825 352259 304315 331770 376882 320027 318109 391343 79801 85221 60720 94789 88605 67932 87787 94157 66221 88529 100052 75981 351356 296935 310724 292254 328816 372420 321344 400251 405621 336145 403211 601685 91324 88353 92244 70051 98435 67000 79835 91255 59726 81097 97663 64352 290661 293035 339920 313254 315861 376327 311164 331460 382991 299755 354572 486172 62142 85787 67814 90554 95095 63388 98425 100980 67024 91146 93521 69331 Dodecanoic acid 405720 389327 302711 415597 261108 332942 311311 367153 373728 343758 285577 317423 146609 246410 209444 248276 369189 268628 201295 244861 259669 236405 307660 215666 284608 791999 266930 315646 266526 338016 255993 315358 390438 518972 285083 377074 405359 313818 429869 290099 346201 190356 254579 373881 358815 301001 286754 241400 463441 338680 353462 200852 309910 347452 288065 498125 320050 211233 306288 336499 310121 266017 299547 118517 271440 266668 188922 206535 555899 169327 210994 223723 263011 304438 401227 386522 250947 401094 476667 272575 241512 418351 249305 339011 196082 271831 397491 245873 357385 331032 426820 334600 263475 358791 251107 227133 Dopamine 149479 200224 221571 239210 221403 168436 187676 280996 228635 243885 164134 209246 149194 263110 155177 163388 220255 150732 146408 185823 159870 147525 153206 171008 109740 210904 171587 152048 223169 156330 178334 161990 193239 153956 152968 198825 150408 176909 169515 180249 189514 146802 174760 194499 188749 157515 125561 168945 210316 216460 182023 179580 203906 172514 191256 171035 211677 187500 172816 228341 126525 201724 350305 158433 234018 121434 151039 179095 165408 136179 156732 170108 154159 259503 191251 194356 209556 157260 181636 190635 214975 176354 132267 207794 96296 227062 174423 203258 219938 136584 179382 182173 184404 164500 148860 169997 D-Ribose 79319 71107 110422 77398 60916 158805 102112 82377 126040 119068 78093 123373 232236 155225 236989 198408 185820 175423 153468 217741 221807 166544 142837 176956 73838 104090 194186 97403 65134 108909 69324 108769 107308 65277 87705 107114 169164 273971 337099 230300 263574 276853 261201 310026 292164 243075 146663 381895 93667 87260 144520 86369 81819 133008 106167 93368 114995 78874 65780 111765 219216 207346 356710 166957 185148 201055 164409 262904 182994 152819 194360 248803 102732 108302 166914 104010 73145 134300 103152 91353 149937 74086 90448 100782 179570 242229 280673 234859 223782 198151 216756 291583 246613 162534 196878 260867 D-Ribose 1,5-bisphosphate 26561 19354 16234 18224 8041 37343 22509 7331 34098 16409 11442 21180 97444 110922 168180 111970 124658 169008 384157 144023 249453 139553 193983 158611 20892 10277 18283 20512 10641 31100 16379 14389 37436 10669 13545 23999 114785 129333 107915 153945 171538 164580 133425 131227 161839 190194 320937 161268 16922 21378 20529 16639 11004 30150 21535 12806 29833 16782 11924 22231 159022 157460 204492 111088 125313 176544 114975 121759 259057 147121 204163 161499 30355 12998 20464 17165 14734 28906 20373 13312 32201 20944 11466 25471 211760 120666 96736 114185 130796 155416 118356 162753 180898 161123 197499 154676 D-Sedoheptulose 1,7-bisphosphate 7084 9160 7960 8526 0 13755 10396 0 8043 3818 0 4149 62169 91641 157569 95490 125690 99236 356164 145701 225700 135987 173619 129570 9908 3037 9410 4032 9647 10418 7243 9628 9982 3959 2885 7722 82563 109971 82908 115732 177902 129902 111676 134872 116193 184181 297982 159500 4252 8505 3831 6965 4343 11835 8774 8511 7368 9701 7196 3812 118159 108104 212182 86079 114649 133377 104165 120879 211272 131266 152038 148667 11474 4386 9635 5864 3096 10104 9976 3574 8946 4725 4204 4183 163098 90340 81659 90886 126294 109496 115865 154953 145337 138262 182492 154218 Durlettone 18340 16839 21470 19649 8835 56842 39968 11815 36887 21219 16055 29072 88494 25284 78079 56152 28210 49864 36418 35867 57812 32877 26607 43874 19607 27424 59927 29479 0 39710 11544 22359 35895 17870 14446 37576 42244 62276 103705 82438 53621 85673 60083 73798 81434 52425 20778 90470 13038 16103 47965 26842 8044 41516 29354 11952 40285 14875 10590 37934 64215 48191 101152 43505 46942 52142 51172 37740 56934 34682 36163 56323 25171 24242 57274 30842 6305 44141 18435 15750 57883 13726 20463 30222 53037 63332 93758 63030 44768 74667 64598 61729 70348 38989 39108 74361 Epibatidine 207436 215375 260634 275609 245971 274064 248651 218263 255816 260081 217537 252860 258271 274909 277817 311048 254891 327817 205288 249985 284126 232300 253635 291924 164782 233317 268282 210985 254743 259974 178207 232091 191729 196238 228195 233579 237799 288837 297457 252509 227852 341722 247254 270030 267262 264926 213106 359482 233850 255978 245025 225234 240006 236638 234705 215746 283990 207012 210336 238739 273452 279041 324685 192111 260014 281986 244980 226774 322593 194219 254724 381554 240390 230516 250233 207258 233240 269335 206011 248155 223905 197234 213819 249402 222363 279025 330456 273619 247103 313690 253869 287909 290034 239649 230377 295617 FA (14:1) tetradecenoic acid 417363 663538 490790 423730 514103 442306 490109 435041 577802 451849 418161 487379 280208 524138 510459 496792 402136 583041 425833 472989 570055 433876 517848 521556 378143 310051 377180 348568 402266 582202 349636 421172 472568 476296 525975 393894 556196 477309 560839 526848 532037 492759 452008 428785 430321 503372 479305 495807 477643 500526 534409 405637 460766 381863 397285 398054 576086 437356 446091 678206 315887 630029 456269 415679 514653 461411 369138 507820 425057 386701 423714 274977 324938 562639 599332 457456 535182 521520 393616 483689 475065 407714 431588 503921 329146 562830 427806 427020 587886 510125 497330 441635 667707 486922 631571 524464 FA (17:0) 398092 489769 501341 510838 485599 532549 397688 480627 526445 429401 433984 525445 298252 432251 485456 408525 415483 545600 443898 534944 478709 454634 447943 450572 385971 416123 468679 342088 403686 483580 339282 487021 590361 439890 548760 551986 431089 526784 524469 479493 567849 485532 405810 524580 569449 475851 448119 766712 440595 639863 488752 476709 529324 678144 397395 440966 558343 413644 454358 508788 326662 536352 642927 287899 449419 504190 410572 540173 567633 400434 413456 575865 521004 482784 462123 329511 410745 559245 446982 444289 618285 340824 476247 689453 377515 595341 557438 491043 583348 524286 495691 553035 513187 475226 504952 699273 FA (20:0) 140831 203040 178900 127196 181500 229446 170808 242139 249646 279796 216145 271791 130083 154103 168894 141953 259084 242079 113922 158657 240845 153008 173999 224462 91766 168211 177410 127600 171256 181312 138338 246762 184357 188721 159965 212355 154265 187543 281669 143670 173266 189337 169540 175203 293635 178153 190381 198059 219922 185585 184064 115994 182952 268652 133711 234032 362669 154773 189807 225249 111715 242699 290035 112478 188872 183600 106168 183697 210611 147667 161197 189904 158686 236886 264589 110447 126411 301012 180663 172616 219687 170638 154122 216547 78502 170705 164785 142192 256040 190913 167097 220913 160927 182107 136262 188905 FA (20:4) 58260 63521 84440 56750 67087 89489 78936 56178 89037 71872 75207 89857 38653 57617 86443 50689 88052 80670 62251 70473 96063 51627 84130 77942 35018 62553 81658 50776 54674 64859 26907 60250 58710 36153 45594 59987 77127 65515 77961 67030 73290 95377 58453 101414 92535 68879 78651 101860 66821 66858 76137 34801 46755 84556 61170 57541 88060 44768 48468 88973 47672 91070 122409 52276 65613 99879 48038 72668 88730 68126 75999 87594 80743 64708 105426 50998 63535 78441 49996 51082 76371 29037 57283 84045 39732 69390 65727 61473 77984 79988 70345 81484 82850 65597 71205 84399 FA (8:0) octanoic acid 219962 319511 171072 257620 276145 156072 259640 317314 150044 279003 323068 171427 232280 295183 180219 188541 329058 158270 204539 290684 174283 247176 337343 186059 183128 270875 155904 222490 312087 163635 189795 309703 153613 72541 335255 162827 247789 302449 171845 231980 322792 172836 248838 353959 185221 215618 358555 166319 207646 301019 170169 212919 260793 157813 221781 311601 178115 232973 301371 159122 168004 342811 282179 201620 299397 161748 189685 327827 164827 216723 307078 161906 246998 291584 172539 198812 268116 174644 234837 279194 158183 225106 287138 156565 213618 326893 169270 246052 345791 200276 198635 324670 161367 229655 298119 174076 FA (8:1) octenal 431419 998248 339839 551365 980755 1058782 830373 691580 778450 839809 502322 1100992 614534 396770 964761 563342 979727 1311496 381069 884320 913575 580669 330764 904809 456593 430747 944865 341713 608970 910189 569409 826278 906713 839413 944582 515185 835402 979272 943848 409959 815272 848574 701812 1156636 554290 981323 935335 820420 972033 529509 931334 672899 645479 714867 428980 323086 414035 382128 715944 497471 518425 876067 2236945 335797 899137 851191 587238 1058047 955509 769006 899629 645805 429235 801051 1013283 470263 764476 1136291 515222 554607 855643 614547 876820 858146 426803 948954 460504 397760 934819 956146 567778 372916 1235702 911432 407396 748312 FA hydroxy(10:0) 54703 71175 87676 82393 71836 89125 76644 129553 113912 80346 126754 88243 40821 87249 57789 55957 63605 90897 71503 69258 89099 25499 58563 64066 49748 80909 107750 63177 104976 88149 64908 79054 104968 75552 103425 102870 88472 102501 92280 83380 120765 81926 88338 66356 83100 84722 77796 101308 80071 59847 115646 78397 70915 77120 72156 63819 75813 78551 83429 93660 67753 97550 109256 37202 73859 86421 57658 74600 97828 73072 76104 121212 62175 34035 74325 62146 85208 131018 101145 80533 108305 30679 85710 96375 69815 85743 90382 93387 69570 82430 49311 82972 92466 73790 88235 115036 FA hydroxy(16:0)] hexadecanoic acid 189409 209827 237227 199863 181764 212917 144128 181430 197949 154682 173655 195474 129792 201370 234420 162701 222330 234059 174931 222169 200337 149242 204734 146707 136330 162012 180680 137527 162825 206870 155004 199908 247121 224995 211401 251256 177426 180572 216387 131059 199428 259077 144929 228884 172532 213176 229977 176685 193508 213739 220441 158183 185967 213962 160221 196960 209918 190918 177095 263510 124710 243784 231925 108221 189095 311064 140546 245834 259638 134918 206539 280077 213706 193816 216795 140750 216431 219990 180834 161934 230370 152636 175520 199740 157814 216739 249251 181898 203770 303310 164356 157669 237297 204262 182586 282800 FA hydroxy(18:0) 22194 44396 47246 35347 43174 56955 28590 43597 50823 63587 36037 50099 25513 41465 50348 38535 39716 65895 22461 36198 50768 30655 40268 65673 21880 41917 46021 29353 35509 83887 18129 46692 49939 32661 52716 45759 35745 32353 43618 36862 50215 63633 35644 40251 49889 32803 42901 46421 39586 35491 46632 22594 43129 48057 25921 52532 54394 27348 41916 55271 23247 43307 114086 20407 35496 52976 21610 39383 60861 25656 45949 45827 32297 44631 78033 31036 32935 57031 28388 36774 51684 33282 33106 52096 22250 39705 43177 35391 53501 52192 66389 41695 47524 32312 52592 44904 FA hydroxy(6:0) 109868 138910 153827 119445 120200 109963 132649 137226 165151 190005 173642 130168 101893 152160 134738 103731 125916 129809 112678 106139 164276 131343 129214 125862 87737 120374 109242 115276 153397 114533 139174 117741 157635 133931 194496 155272 99304 152631 135889 135636 168955 151345 139131 109042 157586 114584 135474 148257 157180 138372 169182 91944 121574 150293 127419 145615 144892 96693 122620 187669 109401 114485 105357 102034 190342 171906 135422 156358 106875 139743 138383 132725 104545 141176 160867 87504 125793 148098 148727 105452 151130 89537 124047 135501 87656 115324 160312 146423 144738 176163 129338 116185 163606 124802 137041 195273 FA hydroxy(7:0) 80637 105215 59926 91655 66104 102330 62959 115471 92888 94496 101477 99854 46241 113813 75440 81164 41500 78933 57384 55157 75576 66323 71339 74435 55596 82616 109897 71229 65501 93275 68993 98769 75164 84218 82372 112859 67111 66914 76165 87142 104356 75138 60797 101501 84342 63395 75264 112410 61593 89197 91799 48098 75530 63201 71434 69102 90833 69571 57171 80640 62318 90389 77795 59323 77964 89007 84574 89348 64347 45957 91989 93574 92655 51643 144017 74290 102083 105810 75389 109759 87443 42519 78441 68328 47448 46472 86888 73124 72468 109276 72678 86588 77580 62073 83069 97776 FA hydroxy(8:0) hydroxy-octanoic acid 117077 169981 187610 123917 129736 197114 128686 196636 199323 133664 151560 171644 93933 135104 160809 137165 144652 167416 108706 149921 222540 116180 156510 179566 85990 129911 154771 129750 174642 190679 131223 123897 224539 144611 193262 205556 182562 170731 152741 172961 199562 189893 136352 191822 170192 145377 154300 220630 150595 174854 224175 106674 124589 212033 126798 153856 177846 98594 121456 201788 104341 130454 161677 87113 189527 197717 126862 192727 155271 92446 130856 239114 116155 95963 192681 135925 149101 200705 200926 112389 204400 99768 152517 202071 113069 138330 169733 139372 172804 187114 128621 194905 190505 202555 122998 209841 FA hydroxy(9:0) hydroxy-nonanoic acid 123554 88515 131145 102886 103753 138295 130098 147661 140911 135659 170647 152949 87962 108338 161849 132404 97362 159849 102515 83298 143792 71834 114518 94836 70189 73559 102658 90508 128695 139102 79158 117502 159607 97194 162180 90498 131788 124451 122167 146255 181215 156566 90482 96767 89246 126928 125310 141557 133473 150171 125177 55883 135974 113854 95013 133911 121026 95268 90216 114516 78887 99220 117691 79147 135602 157651 101739 167021 147780 95349 98435 118563 90867 103531 145768 105990 114643 164909 124713 120955 144754 84772 113546 122925 77414 102348 115585 111237 115752 109131 133286 116201 154096 91847 103568 148693 FA methyl(12:0) dodecanoic acid 321381 482149 456005 392952 378257 542882 399671 408065 451864 385132 402816 423935 285534 407728 440857 408442 410479 449920 445799 430166 443044 338725 466144 479346 281075 309848 373711 348711 379623 522775 345778 465518 505122 450694 394378 574262 470302 438573 477823 331551 422110 494674 373207 520256 445131 453154 452275 445059 289968 430018 466605 376463 411501 441046 321015 320782 497214 375415 441821 502171 278529 397522 372187 318110 446381 638803 318001 439628 483875 321427 378946 466203 347507 425594 413783 344233 440284 546999 431574 375477 490407 357145 354162 506182 318713 404755 506284 454373 426756 514578 393428 418819 491854 394591 440838 501713 FA methyl(14:0) 342395 339229 552720 276999 296127 358466 436844 374309 404018 301561 388304 311294 306848 351664 422021 293887 530338 385392 244832 332959 364431 264576 394199 300145 242886 379343 349231 213131 355817 426531 268520 394104 320816 277454 378125 276597 351005 381742 519411 291183 400072 332135 334462 373519 419277 344419 342336 357850 588763 397776 497618 254643 427901 520408 356823 401916 385535 257851 355895 498152 249434 457023 953033 218168 376062 325748 271714 346166 329735 236081 330213 331572 332310 351897 605892 231552 274218 790250 307231 410047 310282 291497 286939 353877 240136 342419 361269 335491 570046 296057 508741 421842 385889 295629 327426 297512 FA methyl(15:0) tridecanedioic acid 38081 206020 10470 18121 209696 431703 30957 16087 74827 38908 8893 28471 657546 12343 31156 34400 163764 104463 3183 219874 244648 250601 23889 129634 378547 44728 881263 34261 12115 947696 101948 21122 218555 182045 197196 15188 37010 64435 428933 3676 68785 332259 26549 416480 13990 166599 23883 7250 68326 14643 29343 64621 287080 36378 84884 13565 16288 11383 19545 19495 208587 11648 542490 17870 840553 652507 38868 191184 146137 39420 534923 60954 40056 336744 146665 40968 127614 186958 42936 51434 37841 89624 36469 6640 4025 324489 13926 26178 359463 93683 83633 12736 108101 287246 47741 18304 FA methyl(16:1) 315803 284637 333924 312751 268301 368264 263789 329267 306727 316060 301682 355389 225798 270815 331093 231906 310567 357939 296894 300663 300824 270609 285158 249814 204642 239674 297287 257389 325898 323850 238292 302038 346873 302543 319594 383364 266724 269089 360282 296163 424744 336029 168931 309183 322177 290673 334593 344462 254340 312600 326103 286387 276807 509256 251201 255318 413039 260455 289873 376745 163614 307322 284285 211496 257915 460775 232966 357088 405410 246333 271961 357829 268167 309451 341125 259936 314754 305193 276938 259807 355781 245732 289187 356906 210476 437956 356622 278939 346279 342666 320774 304700 325273 281977 314450 403863 FA methyl(18:0) 57875 70243 79560 75614 64332 82926 73539 66467 98659 72757 76349 84298 56081 82675 80635 56385 85201 76896 50856 84191 82578 58361 74225 67419 38498 73777 85890 58169 53086 71678 44684 69577 61901 39944 65273 80332 73093 71476 91264 63013 68892 74110 74717 76109 88220 81119 66523 63503 81568 75082 74925 40463 55353 96155 64860 77166 115159 53235 70818 116952 46660 93134 129107 51660 74890 76145 45674 83104 76158 61488 62466 74065 70769 75696 94536 45217 60590 80200 77774 67245 92010 55462 56761 95347 44390 72721 104716 57429 100922 81654 70319 74489 71322 85469 79487 62762 FA methyl(6:0) 136445 153488 123843 147999 171278 130366 155871 154315 104365 159647 154951 90989 123448 170103 120546 123381 172918 102568 114865 188423 106144 128840 182066 103044 110920 141420 107606 130462 175610 98905 119611 180424 95046 173949 163336 109202 149342 175259 89667 156355 162979 123043 144389 194069 105196 154832 180040 112048 137934 163501 102408 143832 165192 96666 151007 163285 105707 149475 160181 115430 123413 175725 169088 132491 172066 90610 115634 202105 98904 119756 169559 98836 142462 156578 107020 144434 177184 115310 148885 159283 105893 123293 156825 107973 116901 182754 96564 144993 210527 101071 167914 187512 100219 161284 181163 103929 FA methyl(8:0) 296641 538502 464131 348884 660298 611898 404535 588119 371483 448152 610221 518956 274186 611733 399836 328565 760722 363955 368337 547085 395076 390880 697108 511739 286035 580673 297495 381007 782029 432109 420698 686638 372641 516992 832609 405469 365682 553004 310936 359506 577172 387691 412306 595977 537976 412717 534304 574526 495207 681298 412985 314873 551733 476176 349172 615858 524651 461794 615101 498029 277929 550494 665928 287290 608587 273359 296513 654127 410454 344770 538881 674232 330995 552230 485382 307201 610625 633166 460675 606461 393505 395080 638574 470723 351064 610071 337708 407149 682214 318407 390190 832899 344932 401147 580518 471113 FA oxo(16:0) 38031 54151 71069 32242 44075 59821 39916 69870 64483 51105 59990 67888 36662 41001 61385 41434 71147 58344 36873 59823 75496 35316 75836 57133 32451 57592 53402 27202 57696 61099 33115 55965 60020 36904 57718 54046 39328 50989 66824 41099 65028 61030 48338 56690 64404 43482 74005 63370 63718 50961 71839 24718 46100 69439 36005 64234 73424 36287 58533 66614 33423 53899 105283 25096 58919 57903 26994 50843 79802 35687 52540 63330 32038 58507 100535 28880 45215 84820 37080 60389 48428 31215 43915 58960 25980 58484 62210 51959 91527 50866 53412 66421 49995 47651 61537 53087 FA oxo(18:0) 53383 72240 100443 38429 62682 89369 58362 85828 95988 94406 76075 77101 58898 56958 77240 74646 77233 90038 42796 59219 92582 49378 89076 86224 35055 72679 61717 39324 59743 93416 44067 73542 84523 72093 61751 70060 50454 79471 109788 54342 66674 78359 67915 71007 97268 70070 85332 77247 94450 71372 92198 39256 68976 114375 48828 95958 131380 49691 69776 93209 36910 74370 134709 29829 71632 68718 41159 59210 99701 47192 53524 65605 47930 94418 143965 46075 57822 124789 58652 56905 83671 65881 55908 98228 32712 54765 68551 57540 101160 74408 71493 81966 87749 61354 68352 82760 FA oxo(7:0) 205445 204787 218883 215215 198790 251911 211491 228022 267944 215209 302036 241298 189024 232988 238532 206334 218405 270038 178092 209133 277358 196412 229778 191018 156486 225175 246354 192669 224494 210342 210344 208381 275074 227937 275798 281331 253153 192366 255858 275350 281927 222365 190702 224998 185080 236610 231178 288067 234644 287258 311373 175915 210890 283169 180314 205490 212265 173875 212701 302562 188401 256964 237934 188765 256277 280086 196801 254312 227701 180987 225994 295421 188010 168025 269614 207226 226676 267184 249328 244739 269697 172710 197144 301454 186398 212904 211962 198269 262708 292234 204325 224037 260640 190736 211386 254985 FA oxo(8:0) oxo-octanoic acid 83079 83914 90438 80306 74468 87127 78550 78996 81580 85195 91270 102667 72426 77195 88203 73765 80434 66240 84310 95856 85450 72227 104950 78023 76426 75637 90467 73414 76940 99817 74683 91235 69731 82959 95281 75331 92920 90035 108294 83897 80020 81772 77144 71101 86499 86526 88161 87913 94602 97738 82289 67841 66562 92252 77552 72938 76605 63616 81830 84625 82404 92294 126348 72677 96499 76415 65987 82832 81529 73297 82628 115359 79334 86245 133331 90852 84583 93378 91665 74100 74923 82919 78922 82530 71102 73288 82160 85556 113073 82625 79308 96336 74724 67081 96675 72525 FA(16:1) 302830 233786 347465 196850 183128 223906 315460 296881 311153 219250 188078 188420 179591 197805 238886 202969 468788 203283 148641 184181 300472 157531 230970 204546 171213 278209 207628 159679 227328 253928 193344 209933 288830 280404 229874 192635 252626 236728 259767 178672 222055 182591 231906 233126 337678 253308 180854 220336 420878 246801 347142 169939 251845 276689 325874 259750 266177 228527 228194 224859 162477 258507 497230 124195 206134 201156 155755 189979 250993 157208 199592 215154 214375 227278 338252 189218 165242 415394 229758 416821 235550 261136 198877 222171 133638 246831 242056 184025 323980 187685 287723 223540 263491 200180 220374 189303 Ferulate 483121 386096 602558 359591 405901 556085 479176 434472 535651 420416 750451 446701 333934 523152 531128 349574 378332 427644 411179 369628 422028 278020 411275 445471 285433 378358 460154 371419 387486 504629 338754 378925 637150 404317 624758 449004 485556 418450 439532 488371 587448 529289 456927 434530 451885 433771 383882 552831 477367 466186 430282 289834 431448 481622 393730 572280 567461 432870 389161 505577 333260 390569 319324 224471 486172 478978 274617 554304 389841 370321 451238 476051 403137 355320 434552 326984 398867 608987 521573 454925 512890 218778 421069 503026 295947 455613 501965 451988 358258 444951 422386 406596 459722 353933 419979 599742 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 76621 44789 86056 76296 42627 108321 86308 49809 98802 64902 60505 118257 125836 158614 187530 125772 119304 134565 130235 106109 133910 110108 90711 111755 63470 52751 128722 66517 40017 102404 76216 57360 113352 90468 62979 116001 134833 142830 169406 106572 165400 125602 118350 108390 123762 97974 129517 98062 59670 60200 113394 66104 63336 101901 77762 65402 116557 79990 71486 117336 114602 125429 252619 106852 130219 118184 90501 147945 149201 105713 127686 97881 83660 59362 115510 75836 48991 115099 70331 56755 107147 78152 69950 118782 76332 130855 132729 108648 114629 118998 124163 118571 134051 100459 123313 108105 GDP-L-fucose 69339 84026 82480 70317 54545 83694 96424 56354 106603 67914 61719 88583 80380 82134 185672 106207 107316 188282 226616 129499 283007 102917 136383 210981 65306 49232 92883 61528 60305 95515 59440 62869 113537 74234 75956 107642 92794 108252 131449 120688 163642 190381 110847 126672 196865 136190 191644 206186 56404 58879 87795 53920 67816 87034 66509 70629 90880 66910 77823 95366 132754 128885 191012 98789 124790 177392 97197 101281 270605 101414 137348 189440 107546 65559 81557 73797 62033 80656 82847 63010 96175 64174 66960 118439 151713 98926 116179 103479 130076 144997 118666 126298 207801 110932 149824 191629 Gln-Leu-Lys-Tyr 113902 149891 106430 132453 150537 129045 210227 137457 147782 179766 176119 166182 173863 159045 151551 115426 153366 144838 186446 192071 145946 162409 183117 113095 147267 160698 142797 124348 187147 118715 149826 167028 167489 117452 164961 168669 110226 154761 156483 145248 174465 156085 147668 145691 151352 132102 162241 129137 121448 166374 136715 124810 194956 131577 149688 92306 146975 168793 178591 142812 200714 163650 182826 179847 167180 135027 138161 158902 147984 162346 152830 127448 122353 156591 147695 140217 163428 137599 164774 160595 137518 176979 186428 133392 184947 158712 115194 125733 156107 117405 122778 151778 143553 132657 173939 127344 Glu-Ala-Ala-Pro 2493720 1887795 2707566 2040364 2151552 3397002 2911517 2391447 2848395 2101561 3307390 2751170 1669456 2620447 2888581 1963587 2250189 2606240 2163189 1773844 2321942 2015572 1891219 2634699 1818603 1837404 2734796 2097176 1830524 2894402 2278965 2009355 3192616 2285884 2890741 2894110 2579772 2578335 2327905 2699771 2212979 3028175 2440838 2167039 2512676 2461334 1956967 2914030 2700166 2513630 2560044 1521507 2724755 2557076 2169496 2961703 3168009 2567544 2162438 2826035 1945906 2267435 1793091 1391061 2583086 2821784 1581268 2492921 2571025 2040490 2245657 2535838 2522164 1767995 2245212 2015990 2358034 3282231 2858146 2145621 2976498 1360994 2206029 2665061 1688165 2143319 2740155 2743383 2250743 2700390 2503758 2505634 2421244 2268501 1898031 3039213 Glu-Ala-Gly-Pro 5736921 4564443 6071115 4494469 4864333 7102092 6203304 5218703 5947470 5069488 7243144 5648006 4170948 5088601 6100165 4304604 5242582 5294077 4614809 4199238 5591842 3991315 4536051 5874432 3449148 4532470 5867493 4332507 4278365 6278773 5582926 4589417 6724353 5442362 6611940 6644138 5993067 5399150 5329353 6473370 5384189 6509596 5835566 4872566 5601283 5436159 4476139 6135698 5408821 5387765 5304724 3421179 5582740 5588773 4725371 6312828 6787732 5504129 4868087 5775044 4138815 4883081 4662610 3169258 6094527 6518739 3948917 5493598 5470983 4083128 4974983 5641520 4579086 3813920 5182091 4089396 5471433 6917111 6202120 5182442 6577403 3078549 4930201 5134213 3343611 4958606 5388468 5505277 4633885 5469050 5481366 5623826 6099726 4872828 4988150 7102819 Glu-Asp 185624 114953 125614 198004 129817 87470 149815 59428 63514 88628 48362 47890 0 0 8290 0 0 10363 0 0 34981 0 0 15007 190542 115078 99437 311487 151787 172698 449321 238702 281085 665218 284747 355032 0 0 0 0 0 22939 0 7614 0 0 0 4831 189642 142291 128533 193033 138981 109565 304036 125458 96190 299897 101741 76983 0 0 0 0 0 0 0 0 29396 0 0 3734 198349 132675 130347 214111 165807 178094 325202 157979 117387 292092 167477 85900 0 0 0 0 0 0 0 0 0 0 20072 0 Glu-Ser-Thr 141885 89765 151227 112056 58638 334453 175717 88088 263878 144618 98813 218565 578781 209439 553775 421281 179285 434191 276817 279386 352877 245067 167069 284053 145778 179227 502859 152100 153400 258269 99157 152263 239334 194904 158660 277184 320311 506167 816794 573027 384873 610634 510180 424725 641433 397150 241288 641417 162980 145326 386524 168416 97869 286460 190767 110427 254638 90516 78274 234159 520845 341907 876354 320274 279140 401641 266073 330310 365918 252971 205233 457931 191322 133314 512872 194173 73293 315551 113933 108124 351090 100137 154009 216647 409341 434682 613538 480410 386967 506638 416249 412572 565721 278578 223048 585014 Glu-Thr 546084 403509 391380 330444 338351 197699 301263 275441 205497 211846 267085 194421 168847 182444 309188 276258 250284 340002 236845 265229 356727 276758 285616 361204 591159 501462 464566 787611 524425 537838 832240 603209 556165 800971 723485 523408 205456 208539 269026 274768 238925 355313 260338 269592 339519 273767 312961 383262 552993 475851 426868 457921 336609 322269 388825 331852 190382 296219 271974 171046 187091 202330 478445 223635 267428 339423 180629 254366 328027 241363 332530 357282 573627 461518 378238 596389 448583 315279 439962 342895 205183 402090 316206 177128 207353 228395 276504 269470 256360 357964 262474 313343 314920 263068 333592 335135 Glycerophosphoglycerol 284475 267738 190622 243321 211169 175021 297093 216364 213025 221685 199008 202735 48491 53801 28055 48786 66994 23882 57767 53348 22651 57103 68657 19857 226149 220108 203657 285493 226519 181958 273710 257010 247557 395348 288619 305939 45914 56951 21919 43779 56675 25014 52562 59690 24730 59591 69380 15775 248161 241018 201810 232166 232128 185978 304991 281444 213281 342828 239012 224811 47619 49060 46412 44833 58948 34900 51698 45121 23245 51076 72550 26555 267882 204898 217411 289874 251846 211877 341228 248071 230236 325544 276230 274130 48470 59543 24720 54266 53653 24492 56518 70109 22124 48102 56875 22237 Hexadecanoic acid 8931869 15266441 13638769 6068096 9541954 16980116 12596441 26337732 22982136 25136008 19002610 16483734 12964763 10460930 9605616 12695324 15046422 17266994 5399161 11678603 19281050 11109662 13798312 16986778 7212056 14988700 7793075 5996958 11192401 14449015 12218550 16553689 18354412 12549299 13719869 12867601 7840200 12703593 18728322 7484951 14186944 12356964 10021288 14013611 25874880 17012100 13067757 17044454 21640706 10468385 13694179 5895453 16479215 20444754 7321036 20595104 32658872 9759094 14207986 20634980 5903850 15305554 16632263 4546490 15252399 9286442 6405245 11958002 18692822 10706350 12407695 12961063 7245301 25132494 18369006 5187174 8162582 20370704 10610028 14180341 12922013 15694548 12797939 18409998 5250417 10764333 8821306 9405873 20143084 11979311 13899406 17905894 14632560 15416031 8711504 13550557 Hexanoic acid 418725 462922 448179 445103 439759 267311 456948 487517 293191 480877 436805 283247 425618 523106 315452 476276 525579 272599 595705 499947 306952 441463 510331 252455 347621 443051 251997 439941 477735 241017 400811 452242 238936 477129 443645 253263 472509 452286 260209 457888 494908 260906 440967 542490 285333 491309 513712 278066 487405 446117 293724 396040 418045 255503 461605 484540 246897 463625 409305 272118 428006 512537 555322 434727 562031 256121 397875 468901 294741 390599 495110 309411 440096 459267 285910 429887 496258 281341 448607 441253 265147 443222 458002 232832 384241 543222 215279 509049 565552 267508 506891 489757 256743 485189 493648 278893 Hippurate 102298 113342 282723 114403 151906 169919 188036 187474 186904 72821 240428 87615 148599 210975 468223 103650 236977 241282 193892 181882 273882 134211 125327 278681 91716 188999 252761 74328 203088 159449 159434 137796 164490 259708 331600 233533 210115 231075 477791 249819 308244 244517 174253 239600 237619 126882 237129 289504 307700 240204 243992 149242 236373 148566 140031 150534 226559 96583 176308 199985 167738 234113 898771 133970 127958 285973 122225 258813 232436 105789 147215 269341 150826 75249 270875 212086 218388 261999 254789 74960 185978 119716 115934 251379 151572 287232 489089 109561 250642 245430 130859 142966 289046 270507 175646 271978 Homogentisate 18093 22092 21447 71295 59740 78858 118938 74371 71805 126089 77678 87795 0 0 0 0 0 5319 5812 0 0 0 0 0 17510 19218 0 45451 29878 25750 31134 41191 40440 0 25386 25949 5716 0 0 0 0 0 0 0 0 0 0 0 23553 0 19495 67102 49285 52270 108614 78577 71738 117020 87955 87342 0 0 7458 5563 0 0 5868 0 4313 0 0 0 10339 16632 26561 48249 37252 53728 94797 47209 64993 95183 99291 82527 0 0 0 0 0 0 0 0 0 0 0 0 Hordatine A 477441 463192 444975 524081 524471 458287 479686 409090 457949 562001 387005 485614 460427 557396 587856 450577 585690 560628 324816 437113 512556 585710 463519 515892 345994 525841 478981 470638 432631 419172 388200 406469 482869 604182 460892 467710 540537 524104 539074 435531 628581 529908 566613 550406 518876 517785 477194 528781 529771 447157 459256 319591 421032 478455 509904 486837 428274 541572 529293 510380 544836 536138 597103 576478 568262 564689 477957 571448 561096 430112 695608 365177 453058 448195 534431 458554 411120 523027 413893 402243 388434 523096 464933 571492 551864 643555 570170 519491 608826 514667 608399 592995 605489 518791 528450 701605 Hydantoin-5-propionate 189150 141560 236505 115735 105443 155453 110554 94892 179449 99931 96395 165483 107265 125269 171568 130726 119383 168831 104696 123505 159521 130775 121784 158974 185048 152563 224130 265066 167967 257994 283180 170643 260955 301607 255766 263557 122732 111856 159666 141538 121691 165889 130448 119681 146305 125037 120153 160849 216043 155577 250593 129271 98620 158182 131424 106483 162863 133902 104273 190270 100766 130265 220440 106374 126964 149214 117038 121243 156964 112362 139541 149762 218136 148218 239441 182304 111464 216168 169675 102545 156410 149513 111408 151929 99322 132167 161463 119368 122563 166327 113332 131933 147454 120359 127288 165307 Hydroxymethylphosphonate 215535 230713 240388 270923 234322 223549 234695 293173 340145 243330 197170 295343 189373 304866 252544 227849 249711 183376 210988 212336 235601 201220 210205 251113 175911 242504 232554 201128 246756 204293 232030 212011 290712 234153 185810 278573 161046 200014 211107 175056 210685 149647 210327 237776 222731 185063 185275 233277 250541 268224 275345 247925 229326 235210 224780 230926 327692 261343 202640 317223 199967 248586 426012 211561 236255 173209 171076 201618 221185 187157 175052 214137 230242 274563 246317 258629 226380 249914 232972 222807 325212 269804 193189 293758 193415 266938 216312 221699 214777 142862 208260 236819 232728 175010 209972 231387 Hypaphorine 190340 149662 265853 175680 157615 269159 195786 166631 299233 160636 166372 287511 272362 332960 349559 287176 354880 381980 255545 399715 358009 306238 339230 321598 149827 170424 268967 159039 169772 242931 174055 193962 272282 212523 182776 270907 298636 381296 325141 307360 390019 337675 333483 389348 359296 345552 400029 337710 169730 185947 240577 140230 162742 226034 193104 199694 278154 201585 166044 254277 245780 338984 565865 274786 342503 350476 288509 374707 306080 252831 347282 333407 154542 170288 267985 183871 140067 277169 203061 196427 234163 181518 156919 268728 264084 333104 336448 289676 370697 337240 361423 404971 343582 302664 398277 335772 IDP 20899 22604 274031 22636 14149 290702 23423 11625 252109 13967 12983 232687 31772 35256 519242 52570 39237 597903 126994 43468 764647 39657 49366 428761 25366 13600 306084 18260 12117 273066 14743 17149 253080 19365 12994 189546 31809 41783 327851 48097 69218 540698 41829 37049 421709 52845 88251 476929 17519 20150 250347 14003 18566 255321 20662 15894 234152 14251 11445 234601 68558 51844 662150 40089 44581 655169 34323 40419 790329 42073 50257 443936 30123 14459 274154 19778 12037 275801 17930 14549 254711 19068 13816 231894 86268 40862 294586 36792 54541 536831 42949 46833 517518 34387 48119 428008 Ile-Lys-Lys-Met 87505 105199 24944 44512 36090 0 89817 0 119142 114673 112013 35883 49734 41422 62299 55152 0 69449 0 36675 83093 44347 55610 69420 53075 26490 92495 32455 87205 120871 44818 53999 74979 58436 117460 86270 104177 103932 50026 46071 89940 90525 47893 82903 73106 53672 60712 80132 0 69315 0 0 45247 0 47491 101602 98207 55055 60889 65134 39628 40491 0 40200 72886 78833 34900 68848 80352 41464 53191 193493 41645 32564 64261 37353 87166 0 91469 71005 91362 47324 49623 75878 47154 67432 56493 80252 48867 52835 0 63389 85471 0 33772 92593 Imidazole-4-acetaldehyde 92818 90603 73970 107212 115775 101534 108454 110116 98206 94099 82108 101314 59538 63206 64592 67675 73102 71550 66216 78616 72727 60628 77841 87990 86185 103317 78858 86749 97006 81639 103592 91998 98520 113887 100741 119869 67444 70312 78346 60260 69341 71366 67455 90059 63158 82008 66811 84039 95741 78699 80344 98631 96536 85949 119017 105556 95233 113831 81887 116433 67647 92859 83076 65259 73501 65618 73271 83234 75601 65655 83430 67478 88419 94430 90102 94391 79757 96360 101125 89889 88547 110253 88635 92580 56558 72075 60465 71918 89415 65700 61674 76122 69286 69436 70972 67530 iodoacetate 242672 326624 306524 299107 253300 356462 224980 199448 323893 292065 276028 323448 223882 266804 354619 71783 238301 291054 314137 280647 300511 275636 273496 415361 215796 299620 285394 238484 261158 375655 226389 288028 315041 285443 256447 334736 255252 279851 281123 94872 85608 288204 43864 97877 257648 97660 197430 269278 260078 277133 303647 244975 285576 300130 116176 61281 87530 94892 40845 262825 238358 260756 111875 52552 203261 258672 238482 282874 345187 225975 260833 330969 285945 272162 302247 239722 270693 322577 265155 322814 320600 277347 294470 353876 254609 270586 306085 260935 112930 233401 121694 57290 81485 276559 263025 313698 L-2-Aminoadipate 10570 13904 16268 10096 12047 15894 11353 13010 21151 8835 4772 12503 30273 50537 77865 41202 62051 53226 62538 86555 95729 46020 89319 70673 10100 8567 16699 10332 9975 13178 8444 12079 19363 8615 9161 18592 21566 52250 37132 43666 74369 32637 37171 60397 49263 60919 134263 39592 12257 10562 16565 10477 8829 12153 9303 11617 20469 10577 13037 14360 51095 89343 71767 42575 60273 47518 30334 69445 119908 40103 70887 57184 9874 9871 15617 10628 10151 16472 10785 8920 14932 10954 8763 16168 60887 46736 32580 34350 57443 32107 38030 73837 55939 39399 99878 46742 L-Ascorbate 6-phosphate 479073 485271 373216 530912 496373 370079 555318 445798 430826 497122 585069 391020 367132 397665 346625 413377 429371 308920 397123 419829 339616 426367 425122 287342 436846 383825 342333 501138 489829 425865 425964 476539 354325 424349 476821 362030 383794 441218 316106 464785 451925 348325 406521 400752 325896 431292 496839 288517 495567 462521 353133 473796 485877 378223 541414 539078 380764 478687 512773 423403 364551 411977 480647 381409 448087 353317 391910 433182 339209 360330 407637 287436 561888 480087 350741 534590 511713 411706 502668 494134 417069 499903 527216 408413 425573 425961 316390 386903 413034 322302 407898 478047 319125 405682 449494 286452 L-Aspartate 580423 732787 531050 272209 365502 207245 114986 142763 90817 84999 106066 81361 71797 90267 75855 104020 115082 85781 109462 120623 87965 51219 129300 117599 551755 701843 476852 737724 965556 609386 656365 940224 545517 443678 600829 370852 86135 84910 79695 330523 270350 82347 125259 138523 93366 145118 140405 115350 599753 717139 506032 368892 465999 237155 155879 190768 118158 119544 129916 86868 393363 299488 103803 362188 296306 88962 105963 119290 88913 120219 135155 92903 591403 745458 504719 407723 542548 355303 204213 243363 163340 110876 187761 100450 88225 80052 77870 109862 115672 80709 120901 122124 97781 129111 129825 92996 L-Aspartate 4-semialdehyde 88948 117599 108097 0 87720 106604 113268 106043 115217 96683 97379 110088 118582 99746 122410 0 119423 137560 106296 119252 109974 92475 132348 122698 116991 106707 116775 95952 89483 118965 90579 83700 106543 0 105288 107325 0 103974 116059 0 118587 105093 0 126428 106445 0 120015 112915 0 108516 115319 92608 103769 91330 0 113420 108476 0 120076 108736 122089 129661 135476 105151 112693 108080 112459 105007 131038 110409 111717 119682 0 99730 108399 95015 91659 99977 0 100274 113650 100767 95492 111321 113654 123854 96219 0 106431 104906 0 116537 112964 0 118909 105213 Lathodoratin 117317 102419 126290 90017 82922 144947 58410 98298 145389 59193 107693 167943 126351 94011 162032 102846 116113 141964 147918 107942 156961 135299 136336 176927 105242 77924 112033 99208 90195 146069 119845 99036 134044 61246 111178 125675 53401 107961 135763 52764 110113 136235 119887 103362 156997 65211 143538 157584 58271 97114 115489 83188 84887 138329 112176 90879 147216 67520 93587 175834 114411 108221 150725 116105 102234 167346 115284 113103 153255 168568 115402 179613 78728 94471 133296 102055 72195 156664 71263 89686 128198 124004 62974 155087 115552 84905 138523 60425 102056 142870 58502 122419 167810 117155 131211 157838 Leu-Ala 167513 151018 301844 210336 131904 384605 192655 158705 356588 152743 144952 454775 255181 359289 423537 294933 335967 427276 233398 270447 545342 251222 314906 424404 160696 138179 366071 158409 124695 331992 194013 157791 457304 220810 173133 403376 259988 303076 407742 309040 373762 482643 344110 321456 442695 258416 309062 401742 141334 173061 297238 181856 148972 335357 245153 191569 331311 183276 155970 466363 267785 300886 657586 289894 347475 430762 228376 325079 480505 328662 334079 431357 165340 170374 413650 192687 171157 366579 160341 145014 339913 201374 240077 377247 225078 299224 407052 222073 311308 393782 350464 349417 472310 294453 326945 412186 Leu-Val-Gly 192775 226779 210597 173397 199520 245551 192444 237191 320948 223156 210975 273323 151159 215011 227329 207312 218114 230244 159937 303683 247338 220815 242772 216928 157781 246622 234795 197122 212428 211286 163430 254661 247627 268235 294513 262358 190136 245469 222464 197392 196610 208488 210305 180940 266630 238207 233394 147481 215612 213479 197351 154249 224427 274636 217247 255522 237185 220607 215545 203114 181759 261074 220759 131611 190245 223435 139194 281455 210757 174940 207788 204213 232722 240627 247847 196645 263913 222395 241094 213152 232368 214727 214403 265306 177533 111537 211236 233820 133442 210949 196396 206835 253271 267232 213272 226720 L-Fuculose 1-phosphate 29850 31152 82918 32975 26245 72587 36366 48000 74316 34316 22780 67553 38363 42913 69768 41064 40715 69438 47182 39326 78958 41122 36665 65691 28876 31997 77233 35476 49262 81482 32612 29905 73000 27103 23384 67233 40358 42098 67295 38266 45714 70566 37313 40738 70654 40458 46457 79166 26588 26016 71535 32532 64889 59664 36078 26546 76115 32682 27275 69405 39872 50652 102509 37065 40974 77751 29681 39694 69813 35078 42844 76626 39251 29474 74279 30610 59262 70271 38912 26257 69463 31228 31401 79329 40351 42895 55627 41217 38422 70340 34156 38336 74033 34760 41917 73129 Linoleate 337332 359387 302414 279212 283136 438305 331419 368737 425351 449983 295388 295368 218589 285257 331228 325020 420976 349933 342734 336358 413983 309136 455475 312125 243076 926108 319870 302184 269106 407463 214072 277626 398277 484869 261265 319394 332658 366206 523817 317191 367688 358392 292261 563794 418347 394215 348745 375029 733347 367429 477826 161615 366821 412378 475871 592135 403759 282405 295738 353889 273586 336067 438256 192429 345037 422599 205705 319003 625135 241045 335048 328523 344720 367820 481317 348348 274773 420495 332102 298114 334935 663587 368780 431513 170955 353243 331616 264328 447389 311417 587618 340257 432007 455215 351290 287932 LL-2,6-Diaminoheptanedioate 72811 42415 210383 94629 65248 183813 72265 52026 206810 71871 58632 196419 134476 170448 304232 137656 172580 273509 129502 176408 281343 133962 135436 290697 62481 48253 184313 70209 52574 211788 68968 62893 185382 79610 45690 179955 143445 170162 290134 158681 152440 301616 138254 146214 286110 129366 142537 224883 83710 56168 210360 72316 52253 198050 77468 54877 211574 79048 45815 199030 136026 155581 441847 151404 157926 263565 138112 137290 246682 143449 160427 254229 54583 69703 216045 62696 53700 202442 75477 50081 180347 78370 41547 177417 134429 157216 334261 160177 157607 282902 146416 162775 299999 148235 149570 294991 L-Lysine 187472 167026 132114 125712 118067 134961 131510 105019 144085 138188 127829 151019 106519 122087 132201 127223 112750 130354 121185 149523 119401 149285 156406 134292 182196 169309 149106 200000 156491 145578 211446 184430 158532 345219 208302 223876 107954 131127 122168 121459 124796 108691 128485 125275 121637 129252 150727 135331 190257 149813 145498 148469 134194 130338 179406 137294 120551 167145 116674 157456 104974 124209 177683 125784 134247 134412 114093 126296 123626 124024 156796 121625 197299 173439 144511 215009 148050 181046 179380 144741 129075 185235 156162 145796 112945 106819 107454 110174 111147 100005 133263 142187 117069 130606 146566 125154 L-methioninamide 319502 244738 205810 292309 295050 308459 258614 378032 259865 362230 307593 275921 66637 83371 71411 79056 70546 94780 85284 81629 59260 72826 92454 77272 232564 427942 249239 254572 288207 235088 296367 272288 202030 400486 346262 250234 79600 95262 101720 50794 76701 76369 67640 72367 84158 89191 83044 87678 327778 265479 251236 258352 322361 310437 354292 334517 226288 269337 261217 270286 54128 118914 116372 61682 70819 92627 56593 96986 51392 86165 87157 96432 265858 371323 246238 317570 293533 267208 298352 330392 279436 255625 297180 265141 75167 72811 61193 74889 59719 71688 73626 82776 76930 56000 111517 80786 L-Tryptophan 22478 16352 273896 24029 17552 11235 20792 24211 17805 20901 23120 32170 14111 20533 268815 16410 18116 29433 19641 17918 24321 12566 15313 22301 13783 26053 14562 22143 16916 14840 11707 15037 23107 22267 19637 17380 18299 15041 21093 19024 20836 139899 17211 28649 25758 22177 20641 22245 31971 25739 26365 21128 10639 20437 18474 22656 130687 120384 15796 58987 15149 142062 553726 10256 16577 18234 13601 20524 23548 12421 21489 136354 22544 27716 22442 18198 20460 15732 20412 20008 17750 15595 18302 13664 13685 16599 18720 15982 26293 31444 27528 18049 23100 19667 20985 37899 L-Tyrosine 149402 130889 116304 139121 108017 153066 119071 222331 192420 139585 136303 141208 122575 221859 128445 135512 196834 123080 130066 159688 175344 94356 127394 97792 93602 177471 143346 134359 102890 158341 109142 148204 160349 160690 126989 154372 193567 157324 132101 149078 233887 121855 132211 166172 130306 155963 138033 162985 177644 130398 161055 142540 118343 108196 139683 102358 232971 108704 143470 181032 90950 131951 236859 94078 190883 173311 112571 198857 110775 105564 104490 139452 133160 150758 133894 118097 119958 152620 161226 117647 131856 79181 115776 170902 76803 196694 148534 139210 187750 123534 161017 128490 181806 153725 163797 183942 Lys-Lys-Trp-Pro 88294 242800 165302 95299 45285 175930 51525 78003 124034 16938 67712 47370 99255 207483 135883 89074 238249 158838 115518 297947 187654 146488 127726 135830 116101 138777 114330 50088 94843 148954 0 91224 88735 0 18933 0 243353 223287 135577 248990 330025 195184 163260 128738 149621 236924 182440 222385 127412 150215 175082 62455 86854 81850 26034 59720 56834 0 16993 0 86115 150180 275205 145147 180958 239983 124934 261323 164910 108177 115406 234860 169172 82033 230335 56133 71982 95007 54650 56039 18818 0 22879 20365 110460 311810 148945 92444 317160 135964 176484 204873 193233 241437 187006 281262 LysoPE(16:0) 33830 53287 253411 37919 49776 71111 46567 46221 125226 54428 60778 50292 24660 50733 218472 39202 108755 62666 40262 68298 117121 41036 47138 91476 22096 44131 86161 38390 43684 84000 27610 112042 124800 94086 66773 53076 39448 81924 49177 47360 89937 173899 36529 286329 59495 50359 137523 60550 44678 40887 160670 43176 24333 48239 55981 64050 114143 42315 50251 40581 28486 101889 413450 20028 82666 45514 31019 169147 127759 25233 102961 95368 36651 118408 101508 52144 115307 115770 66702 48982 75625 33220 57340 114620 27677 43396 66550 63647 99644 67486 78351 72055 43716 39811 132761 33622 Margaroyl-EA 99254 94060 91582 86164 171851 93167 55576 205049 146454 105608 159375 168302 70359 67708 160067 56180 67978 70118 28687 41994 64262 53410 101371 77557 65617 306046 100422 83548 159824 77829 297340 118223 60784 94926 130005 83153 93952 101964 77903 73457 158254 84891 206904 79765 395970 48310 89505 98916 494385 106882 157006 368205 341063 503805 57603 164221 90879 89583 91872 91380 25645 56582 37044 49948 59312 57279 57213 66436 63311 60993 48864 82979 58553 128585 90782 54770 160752 117334 64196 117641 82388 60403 117475 315466 57063 423488 427868 109935 61638 94014 248299 69069 70626 80922 38446 102374 melibionate 74511 80021 95201 70822 63960 80397 76312 55323 82523 72266 70553 77048 70235 84416 94114 74131 85264 79605 87141 85588 84766 83222 74543 84565 73754 61945 90935 79590 62715 95134 73942 63533 102331 78674 63123 97845 93954 92421 74341 81202 92417 80915 71021 93563 75914 83275 85122 98932 77738 65289 78547 76122 64265 100359 72908 56340 77521 65763 73123 75118 74376 91261 139707 76725 91808 104729 63762 87961 91705 79656 96619 83027 94055 69197 86887 87728 61891 82616 69536 70090 77553 73886 66389 79585 77920 91027 78408 73967 81597 81159 79885 90806 77132 87648 83754 86133 Metazocine 43730 72984 105020 61907 54805 56017 53179 60788 84874 74482 65275 61718 69386 54831 59716 50135 46536 53033 45915 54471 57209 49345 50630 50399 48803 28135 66520 27606 61992 69934 39627 60454 73896 29654 77014 67365 50928 53790 73166 71660 54213 63331 55854 50206 50532 69510 69274 56286 51991 67219 48419 45824 55207 73257 49742 46991 62426 34660 63000 70685 19542 53665 54379 38509 53774 103104 28512 62780 80428 43400 57818 56637 71333 57688 57047 41800 67084 63782 48262 53927 70011 55345 67713 47931 40127 73840 70892 62190 78024 67953 43361 45902 85131 79328 60228 60698 Methacholine 57548 49686 123861 64005 55428 129536 55924 56483 138203 58544 58112 129813 84838 85851 130923 73696 83582 152763 68686 84739 152091 91410 89174 133942 47669 46192 114785 61473 46852 132301 54102 48318 136329 60671 70259 129707 70052 82609 131022 80207 87816 137370 86696 80499 148907 92520 85224 134018 68149 51257 127803 54564 49647 138366 69205 62161 128758 67363 50261 143264 72964 72216 164731 64024 103932 138886 65023 86697 125545 75469 85318 131255 64282 48480 131102 57875 52172 126942 59154 62926 135225 60897 52182 138887 75961 79344 135913 76397 89957 140711 79606 80050 142611 77573 89259 146313 Monomethyl sulfate 184582 169026 207188 195544 198014 192791 172118 218563 191910 203569 172642 209710 185439 310529 181287 235755 335025 175893 143596 265096 175829 203610 282787 197387 125368 185886 196014 170811 197785 181999 162909 164308 161166 171495 172588 245306 268559 309359 198645 260320 256688 163364 223715 257548 184264 261021 228400 199737 204671 181331 203842 144443 173961 179808 160094 183166 195612 191534 176466 196494 189881 289395 302524 186705 281442 170159 164508 268476 158878 197131 251853 176269 167109 191693 208881 167460 188796 183628 164872 173310 197913 163353 170735 204568 184453 316741 201845 273292 286319 184256 232240 255667 184529 211563 269315 178743 Muramic acid 235146 201315 278824 244626 210371 283290 274501 210614 297254 210021 216781 293327 310741 271641 292485 333585 318753 258852 356152 358427 304567 309534 341965 278240 209695 207472 291941 244637 199107 274046 223010 220387 276695 298303 229897 269669 295326 415130 307723 336801 386277 290164 349736 428702 338677 388222 387808 295143 249388 209407 274623 221369 230710 250618 255105 261932 257531 289742 251756 251160 308180 310356 461062 304839 309865 284572 298267 366803 273592 271511 372900 274624 260195 219870 295414 230561 243178 289028 238284 233825 276915 223671 257830 300290 310422 398025 318357 393522 334189 267252 326676 417838 317927 334888 351197 295414 N-Acetyl-D-fucosamine 47297 47209 692374 49962 43848 660261 54402 45589 685887 56221 53715 663572 72251 91392 808639 95259 99412 817903 77797 100093 879999 88414 109216 804694 43111 41902 603124 55353 44880 622673 38231 42208 54753 54017 54600 651701 83619 99107 769740 83166 104317 846004 112433 110411 819685 97935 117498 793094 52085 44039 604496 45721 39478 645551 56935 47816 604171 51452 51042 616904 88602 79206 1088131 73224 96254 799594 84438 110414 780959 86432 111916 813040 47524 41931 576075 48977 47771 688955 50479 43232 621862 51005 45150 649036 76218 108283 780668 100853 114375 788867 94034 115788 760961 108960 107502 811598 N-Acetyl-D-glucosamine 6-phosphate 113310 110910 103684 151276 127009 108829 141386 121068 102564 113869 131814 113360 173749 146817 125400 147554 141992 121912 171988 160600 124749 153127 163713 114304 118037 127131 107060 129486 119312 105987 125044 123388 103287 134124 139694 122733 133663 164005 115035 181184 174334 126333 175349 152558 108323 174988 155760 109957 132483 111397 99658 115722 112102 105953 131945 120480 102106 129200 126272 106231 132427 149955 204827 136624 164026 117033 120372 150969 126702 125771 162992 108675 130418 105271 97733 125279 135782 114145 132804 116277 99601 113529 135337 121482 141260 160053 132447 158089 155214 123356 190661 189452 115641 155339 184295 126711 N-Acetyllactosamine 82867 81640 38371 85773 82006 42938 91277 100378 41946 82592 78578 36726 86129 113999 43235 99756 108869 38249 76629 106455 39934 101370 109600 34530 83526 73597 44058 74552 87887 32917 95786 88648 39481 108907 99188 36999 99910 96855 37895 100562 98073 39003 112295 115991 38166 101800 117852 35224 83995 76129 34187 88988 76181 40367 93939 91628 33719 113693 79035 42153 82510 121775 57752 97335 105841 34392 99406 106455 30081 98759 121459 34341 84469 83866 35293 93695 94480 34287 87919 87637 35055 92020 91769 34224 81850 109570 33593 111148 114570 34316 114708 108829 37043 97308 128230 37882 NADP+ 216148 254621 183713 267898 169488 225379 299975 180020 221133 214319 191112 202297 203914 224697 312293 290561 259080 278507 644176 273089 353318 294924 350351 241498 182461 149306 200966 207191 199008 233789 198059 209693 292075 203624 207352 244176 245718 285497 213873 309029 341698 281083 283272 269937 249758 353243 513587 292232 163287 217501 198863 176254 194769 199564 243633 206669 230018 235767 221655 215537 323026 318773 344962 225773 288885 306520 245512 241613 413716 243470 325237 253866 290075 209194 191383 277620 186125 214290 272812 222123 223527 246313 223318 222564 359848 245551 173255 236444 289262 244469 282566 299531 264756 265592 382961 240256 N-Decanoylglycine 60308 87417 79093 66696 61377 93536 49941 89907 83231 84967 74321 84681 51131 78545 80955 50142 67002 57474 45077 58860 87817 62391 84705 68645 40427 60749 55952 59515 40525 96321 50494 58168 105512 75135 82957 62709 109212 57527 83926 38518 98407 75635 50645 66654 68721 44955 55479 73227 93697 72546 37966 25645 71681 54726 47080 51844 104677 72626 72076 62291 38063 51094 89912 49093 98645 85331 50851 63383 44626 35751 56837 118352 45750 49878 66411 62800 39958 66122 86138 55482 78168 44727 65671 78344 31911 33348 83064 56411 74469 48212 53465 102133 73535 35372 68661 101661 N-Dimethyl-2-aminoethylphosphonate 121795 120368 190749 125805 101820 161655 135685 133705 168961 104527 141967 146280 104869 116962 141931 119094 148046 152970 107793 118705 152903 134177 156478 146771 117958 110870 143583 100574 124178 129686 124070 138497 227010 145359 148369 140938 125197 149851 141725 112252 152141 146385 112762 137497 152978 153976 147014 140533 143947 127421 138754 88759 116353 152171 127623 127628 173364 170461 91651 151493 114436 145233 154339 100381 130148 150967 128510 151639 133938 108112 154024 194469 123875 115960 149778 154701 113761 184123 128384 118171 121694 109402 127706 152615 106937 123592 128669 125727 126561 122186 154487 176467 143063 112327 113144 144705 N-Ethylglycocyamine 80217 73090 106770 80313 77851 104605 80086 87305 108383 85156 78219 97880 108369 120332 115862 113878 111155 116954 94062 116105 123999 111168 111568 117141 68260 68006 101203 80792 84938 110047 69550 80789 105008 78449 83172 110233 105656 121009 100238 110390 121901 123053 110968 128381 119968 123607 132776 116767 84837 78485 103298 67369 68494 111911 95082 85865 104458 81558 74183 117927 94177 104128 145361 108475 120164 118001 96275 116613 111778 106673 120407 112382 75785 79534 109564 86816 76077 105359 78465 70362 111331 67342 73339 114407 91639 119552 123824 116517 120282 104837 111015 129676 117187 125095 122880 118962 N-Formiminoglycine 602150 642459 690367 605508 613131 816774 710827 714012 710000 609786 822010 824242 508587 728197 720598 534743 715603 734214 553654 662866 983905 547022 750205 639696 618799 665128 709225 683927 576954 849165 600219 717056 836275 655743 788734 848505 663254 673692 698551 663084 794780 744066 540406 639271 740670 637326 654623 837589 634360 781490 743861 441807 720456 692866 637841 773600 882875 554473 690702 746021 442586 652800 767226 622239 774033 812780 533091 787383 775801 443764 642181 848899 542463 668943 699461 521552 702717 849768 740080 741903 850949 476139 597250 814938 491304 742193 847360 673447 692633 863999 767484 877514 813160 545160 690769 730014 Nicotinate D-ribonucleotide 368450 400817 364030 460858 512319 486281 736677 570075 762188 1058023 855066 920526 11511 7934 5867 16214 15589 13772 8152 12699 11188 10473 0 0 293995 441207 389102 368263 430595 388335 359135 425482 406788 418337 478528 486711 6295 0 0 16295 10163 15489 0 12214 6832 9247 0 6190 351037 431985 381209 361725 448665 439804 608268 612555 630751 851722 797757 875967 5609 5106 7986 12793 7842 15511 14872 14745 5863 5902 8693 5893 384191 438573 389447 410191 477903 461672 530633 580712 544092 638660 728976 827870 6957 8905 0 16325 16058 13799 9898 17094 13968 6740 5919 0 N-methylisocyanurate 130458 43196 22204 42519 55435 14358 23586 57317 69336 23887 19246 16403 86914 12491 38042 45494 65328 14716 58201 16344 23856 138649 20581 25765 61436 47342 28117 61370 25222 27355 85516 16910 25024 21299 42453 65393 22299 22238 37261 24365 54167 35442 89834 92195 14203 25368 17701 36219 33989 100811 75116 55870 40819 17642 57031 26325 41529 48328 18148 43321 78817 45951 47343 99090 16711 25444 84334 36253 63452 32485 23180 45144 47391 13484 31847 77165 16182 16840 54432 20546 45633 70780 24328 16114 69285 157599 15230 26069 118288 27297 42966 61850 39218 69552 16321 14461 N-Nonanoylglycine 57459 123237 168249 65441 81258 151127 64407 136043 144830 91853 143327 77480 55469 102889 87370 74268 98814 121873 66000 63806 90374 66763 95185 101796 58046 71511 81279 77241 95947 152648 73400 131209 103393 91453 125710 107558 93497 106477 92283 91166 138669 102554 91330 87955 97435 119538 106180 112044 93772 84511 74074 49923 123118 69890 55640 58672 98649 103423 79242 131481 53483 74811 106937 67555 95711 127693 47077 141250 109482 56778 78666 177317 59669 59042 135602 53781 73433 105919 105913 79543 100519 50083 86559 120858 48504 90044 84550 77079 104683 120265 82022 85588 89214 85852 107261 102141 nonulose 9-phosphate 93447 119044 102829 109022 104622 147420 135278 100048 152510 97952 117312 153732 101616 116032 125370 129706 115496 129869 170658 144368 136395 151192 159935 136735 91062 109275 133918 99394 115730 133723 79020 118696 157484 91741 112547 144850 108638 119564 107651 131526 151901 131615 139188 125674 136790 154831 185907 156343 88951 119973 122970 85929 116646 115579 101413 121282 135695 101253 131975 152118 130246 132838 188810 110868 130576 132560 107503 140355 154623 132786 151545 136866 119928 124710 123313 106136 129263 139273 102730 117324 148635 106331 125893 150956 141763 113531 88210 108002 128257 101684 125242 144140 156651 134046 150531 144566 N-Undecanoylglycine 386483 837748 1528168 459801 1144815 1907588 585678 1473660 804820 813830 1057752 1196403 256905 907384 1186045 517157 1253886 670908 405984 960778 1312064 590065 1657383 1348858 352467 973802 987286 585626 1335326 959964 551406 1436692 891460 753371 1463675 1178796 401459 885097 593810 501487 997229 743775 715668 1189241 1730737 693671 1066941 1778996 614655 792653 574183 439775 959691 1147118 636927 1001272 1977902 826861 1101026 1316716 320277 943728 1366851 470905 1146467 568834 485288 995787 1315326 493881 916033 2162269 435797 867714 663899 630072 991253 1941389 664234 990920 845477 700285 1306958 1926953 418093 815292 855222 581864 1347155 814906 746240 1341704 736099 692816 1344425 1440682 O-Acetylcarnitine 36166 12370 20528 21966 8023 27981 39107 17462 43790 71174 31276 61464 11818 27410 13529 7949 8413 7484 14201 17388 18328 22739 16536 22689 35456 20210 15127 24710 0 43269 66078 39265 71638 191915 57806 152888 17166 18701 31228 7193 6599 13819 12001 10790 18606 21133 21257 18659 43596 16825 16684 34385 18995 31289 56642 23938 32819 85790 27200 64912 14738 17342 51840 10001 15876 0 5562 15895 17787 14525 25863 19194 49364 22072 20613 40355 17537 32173 61600 28852 61062 78410 29174 74270 10069 21568 19822 7765 16832 8595 20019 7885 14930 13899 20171 22694 Octadecanoic acid 9055851 13435349 12571018 7805501 9814709 17284882 11666385 20293194 21905624 24291012 18676768 17452982 12103734 11070373 10210146 10638979 16969456 15778298 7761919 12533788 19198604 11488743 15233119 16234896 6323458 13972522 9312952 7896033 12182603 13327011 10473212 16358760 15614331 10536352 11379066 15065066 9200896 13002428 18938136 9217345 13909462 13289477 10515971 12669507 21673326 16838224 13337806 16229808 19413530 12089777 11957286 6119928 12463271 18905940 7500955 19580240 30340760 9926255 13397496 19712720 6774029 18018344 15732830 5849926 13556964 11499248 7055176 12920546 18658594 10036390 13791158 13680459 8216944 24441604 17777154 6091024 8570109 18350752 11607264 15033226 15101082 11964924 12072846 19443026 4819413 12800538 10285267 9658293 19579616 14575190 13752501 15938089 14370951 16571863 9078175 13015898 O-glucosyl-tomatidine 45039 45744 62182 56324 27529 81979 67426 67865 99210 65916 55431 68845 30394 113564 92722 37727 76366 112897 27297 93858 58163 95095 104180 71453 26543 84689 85786 58067 32328 110888 32541 52230 88302 62931 75746 93927 112203 62214 33321 61762 157850 123713 56221 77846 109691 73378 64762 97106 54431 126972 100456 57299 54610 50218 57497 59784 86232 60792 60677 120302 39683 62974 24726 47454 71226 121055 57999 101884 74229 76498 62387 59917 50739 39583 80663 37165 29229 66774 61805 42965 80152 27440 47743 87171 70122 75266 64345 72643 111141 63167 29016 74659 75209 102530 46621 103888 O-Phospho-L-serine 32384 20943 21740 32574 20554 16994 26126 12183 4305 10615 9211 3851 0 0 0 0 0 0 0 0 0 0 0 0 37934 18501 20368 60161 32067 35231 98725 51217 52712 148279 75061 82425 0 0 0 0 0 0 0 0 0 0 0 0 31795 22675 20355 34077 31660 19720 31023 21729 12457 39005 15241 8977 0 0 0 0 0 0 0 0 0 0 0 0 38106 23759 19652 40895 26787 19340 57045 22445 14994 43236 19445 12196 0 0 0 0 0 0 0 0 0 0 0 0 Orthophosphate 908576 1011836 880901 1236823 1203289 1223243 1014940 838320 952539 1224035 1176222 1223035 873861 1047737 1265750 1058675 1143897 1192604 2340051 1123901 1078809 891178 969695 974975 846414 795754 952157 908733 835949 941210 1099465 1275392 1305129 1245654 1282351 1245275 851149 892622 1025593 1034742 1001468 990326 793851 922935 895786 940943 2146609 1245487 745317 1050871 911092 799378 979014 823206 978704 973976 1048565 863015 924171 945646 1026537 1045366 1392715 836250 1365354 939904 1082700 1290416 1579153 1265287 1004614 1041002 1313573 1214019 1208125 940338 959431 1046657 1243253 1238469 1232298 1143839 1237371 1260279 1011096 945062 1087317 912730 994438 1054486 1013022 991381 1011760 828720 1674039 914039 Ovothiol B 16280 12760 65749 13037 14573 24048 12950 19967 147691 19186 14148 22038 19311 24810 290530 19641 22754 34672 283798 20508 406918 18469 27806 95820 20648 14031 20812 14048 17010 18701 19942 25816 185660 28822 18339 24362 25992 19694 24098 17977 16152 485681 23499 245321 120007 29061 127792 62940 19122 15240 21207 13153 16039 31136 16272 14688 100812 18721 17823 24034 34792 24072 568899 22319 18697 29014 50100 84321 284941 21858 64838 53036 17434 13387 22918 21031 23703 87488 18912 13757 26725 14968 19194 121338 45297 22517 36753 25946 25964 30951 24616 21276 30425 20568 123605 29809 Oxalate 115532 135302 131904 149237 121288 127945 92065 117250 144279 137124 118135 135342 106842 111405 129510 123647 127219 130312 149691 127489 134711 104492 114580 153715 110665 102180 116438 97318 123878 137113 101500 120971 117085 130938 154067 141073 122965 117662 142437 143096 146666 158447 110667 98550 121639 118069 138875 141750 127166 134591 120669 118170 103040 151579 98576 116189 160410 126307 126533 133866 143772 135090 136266 110827 136047 120656 109043 109250 150804 87845 122081 132587 138290 120030 127815 105765 127391 144360 138239 124459 113887 106873 113970 133786 115777 114892 123643 151665 127154 129265 125838 109063 61773 118129 112744 127504 PA(34:1) 211238 367794 504593 353058 329280 389937 293100 320730 365456 349813 426662 434598 177906 275545 263541 202522 237772 306278 116373 207329 272746 262863 213023 307156 178772 273351 327639 245215 330558 386714 199787 377010 362033 280399 257173 379010 200012 268773 300159 200268 235157 309299 221742 244034 314012 265605 260809 417221 246201 270025 318535 178789 323055 418347 222744 315708 365231 282158 319853 477287 120500 225505 262045 169716 257429 302250 188380 243837 296327 170649 237243 293208 270998 286137 332963 230827 272002 387142 322646 283845 428287 285453 236353 494705 116887 231919 282224 279780 227589 305249 229688 242556 331658 300559 271406 329066 PA(34:2) 191929 313018 344099 305791 259507 276991 234907 248617 283216 241498 338239 365408 142432 249729 225743 201697 259191 266148 101460 206942 206811 207505 189354 247585 146885 217449 206982 207561 251565 282735 159788 300623 301325 230113 215705 284291 188324 256090 216487 216796 208930 231477 194818 246163 231301 271309 282435 289489 169018 240069 235477 147680 291043 272168 173766 298789 257420 249595 254792 354423 98630 198524 245973 177099 262059 246132 167650 221744 231013 159045 213146 259645 216230 307534 239768 171018 245387 278124 228749 229098 303010 212489 205428 356863 112444 231760 242293 244324 248946 229676 210968 219897 252515 272510 271204 246554 PA(36:1) 71540 132912 149802 118929 78256 133960 81135 119205 107709 99641 150875 130819 54746 78582 90765 62617 67183 102900 32180 50974 79909 59480 63421 86079 65199 88552 125770 85025 114351 116268 79750 140345 138620 92900 90417 135147 54298 69685 112047 45741 57026 104720 60806 81809 83478 82304 62861 99457 71836 105347 94244 64799 102079 118466 81655 118107 137416 108094 100030 118599 39452 59250 59545 44939 72498 99352 63554 66373 76279 51019 56411 96682 92792 99311 103827 70526 78635 113200 111453 108066 134051 75917 69780 138700 38756 65001 98955 71349 74443 89766 61871 73773 99232 102469 75959 86490 PA(36:2) 105984 189586 205372 208013 155470 167957 155298 157418 136208 174620 215212 185743 77601 146003 102606 138399 135396 115027 51124 105349 100602 101340 101535 100557 99478 149720 132638 125593 127704 167382 119776 217855 150034 146644 149318 144897 95351 125798 120963 86899 123471 112374 101183 130233 114914 143104 122375 144559 112472 154992 119346 86332 158158 141923 130136 178001 144206 154017 142224 163847 44045 104504 103941 82792 123642 124238 104335 129491 85669 76830 110349 121661 147000 136567 133626 96293 141340 145890 153509 130473 162490 118440 115676 189274 49863 126676 104275 148474 111751 99429 102228 114892 136106 150301 135753 119790 PA(36:3) 66487 126854 109099 109598 103038 111359 77679 105584 116253 105702 103111 130583 45635 84834 92965 78398 76719 106461 28249 75003 78532 71542 62194 90742 51480 87320 101439 72701 97173 135427 65464 124347 126878 91826 85471 113148 56492 71679 56942 59048 81382 93612 61531 82716 94201 94306 95977 134348 74093 93885 88072 51150 99582 97013 70802 91732 114967 90379 94376 138313 32920 63965 101232 48580 73564 104924 68540 68910 58899 58877 73639 110873 82080 89179 102185 59550 83201 137381 83766 70915 116992 68622 73442 132890 35067 78549 92689 80564 75643 86773 58968 58431 107447 92272 91222 93069 PA(36:4) 85668 165160 251904 120527 122116 189066 111258 110216 165155 100987 150763 210044 89312 129681 178961 95096 104792 189013 51159 98727 146659 93346 111544 179074 84588 105014 156625 101128 120030 199214 79001 160879 182523 103393 103288 167502 101300 120812 162119 77914 106728 202999 93667 135966 187115 143225 160846 211134 83779 128844 141947 63416 125534 185717 92677 118567 186832 94421 108554 230082 48304 95738 216741 68620 102678 176749 98525 121608 153835 70635 110059 202031 94613 116442 209941 72248 99041 178614 107697 111839 186660 90596 91317 262599 61862 104722 157055 123014 110613 169230 85990 102833 214910 124228 129328 165124 parabanate 394444 186523 213124 461476 137218 0 93264 194194 0 101674 243893 0 334693 90461 234777 231888 118480 0 304283 92063 139616 182018 79493 130954 357822 414404 82793 466460 232150 69868 273532 75566 119694 213863 272507 0 154615 86656 213568 209266 145098 197956 310417 173616 126566 178426 75845 0 177323 206864 166941 304078 259185 75852 229968 109996 0 255799 216295 0 595764 162204 191679 228793 75805 0 488886 170963 0 282907 93562 0 172249 105145 144085 328934 128628 0 288540 272656 0 463872 271006 0 456846 203526 232359 131591 139612 96217 245919 562996 488311 301362 62590 0 PC(17:0/14:1) 238596 210469 208128 247867 220956 204848 285066 230637 271187 223759 210676 215269 110572 166467 105383 122103 163477 115992 78935 178003 108471 180512 164405 102103 171340 182944 191844 254369 239667 215989 207687 208479 202081 315813 217988 298317 168145 160642 136259 174240 146850 121487 153492 155926 118690 161392 146724 125342 259314 228197 216861 209349 198388 187649 241315 224310 243729 238455 223292 199690 104221 142460 74806 130745 153844 102753 145487 174086 139423 137936 161313 128514 259183 196585 178660 263001 211783 225389 303891 251952 197650 233417 287460 238051 103876 164273 120264 156580 144244 117467 158654 182347 123108 197284 177378 153986 P-DPD 463836 561156 489788 540282 536191 489874 594760 602750 560123 515027 599517 558263 345799 430174 509411 371911 426848 426698 390038 445409 436181 377032 423360 389756 480955 484500 530325 520295 552852 531952 556384 547786 446358 597752 622451 550319 362441 426865 441110 374737 460673 404032 361432 439254 379698 382656 470708 354735 489962 559199 562441 508285 519855 498168 535461 662419 515991 565291 556576 532196 357058 440555 874809 334142 418503 403764 331702 434505 407016 378672 426414 364622 472778 529074 525687 527681 553774 462087 630901 564263 477514 515064 568576 549514 374026 449505 426879 359106 419689 379267 371706 482151 389352 376668 427651 362054 PE(30:4) 190914 176066 298557 244535 112023 354715 113689 217108 196822 161109 177955 238707 150701 186382 150312 142959 105928 283014 12360 90443 184696 189275 114875 193390 138469 200620 262891 163939 141002 263262 115793 165094 176431 161292 165379 306512 366558 242870 203664 258368 121792 320590 159979 170547 336347 144500 87971 243309 192659 192596 368513 259984 201978 217278 148611 259045 258676 168792 143505 227624 67744 137180 50002 143150 130169 264165 154033 137010 184383 214659 130444 307010 108955 168518 289745 129315 173310 190064 201174 184061 297979 71771 151060 210592 43632 266216 591660 167999 135350 270453 107086 146509 201409 168886 133282 337104 PE(36:3) 77406 60560 47104 94812 80425 59117 88214 79761 57252 95323 86293 63263 55249 74357 28605 72790 68852 37058 50996 70516 32380 82641 74566 42799 70802 80344 45710 77745 78921 55360 90820 81189 53246 131948 103317 70323 73482 80286 32456 62842 72999 34970 61333 78622 34983 69524 73739 34139 94064 71122 54817 86867 85053 53143 84551 94227 55075 84935 81656 63384 44428 68977 38930 60368 77923 36502 53309 70545 36619 65143 73920 33311 75232 73084 45071 74317 78508 60612 98878 91514 54076 76248 80521 54433 62540 66528 33608 67678 66955 37389 84151 85496 37380 62615 73181 37471 PE(38:6) 116083 159888 277048 119165 134943 219289 166834 187622 273850 167211 133917 169297 122845 167294 213219 134522 226332 273442 154645 161308 323407 124248 214245 236222 71450 195102 189183 116996 132979 389144 129892 136069 175026 146058 161316 320638 164150 128883 282876 158322 107712 296427 219765 230810 470805 263182 168884 314492 227574 130242 242607 73763 200336 238203 139241 154317 301111 95214 135762 203773 116588 281219 299529 95634 150380 277870 106336 181360 256489 128012 156386 277684 172820 137836 259688 126420 131280 276831 121404 111462 200750 91925 137118 312992 97704 148162 346697 162636 201559 326899 190162 205528 320388 187635 187092 209425 PE(P-40:5) 96774 122236 130341 110521 61369 162086 106384 136243 130813 113815 152741 139813 89795 129037 132291 97405 190862 149491 92346 125228 188432 99077 170961 127908 55547 125075 117326 126949 118908 182971 96238 127866 89055 150206 100368 188069 124895 110596 182491 122619 115511 161161 132374 144586 234937 176912 120911 192152 129020 154784 119860 71479 128025 145351 89492 124239 134168 95394 96940 133020 79353 245523 115487 95642 96558 192122 75952 132086 149472 88767 98613 171129 124142 134814 131885 93983 87703 149106 98963 84071 123578 78040 106969 172639 60697 155341 201106 100845 173519 217689 150424 121974 161882 175873 127768 101186 PE(P-40:7) 42279 45118 83907 48296 49610 77995 43833 60063 98532 70578 84103 64477 41452 46678 80054 35890 78652 84415 50052 49773 118528 33094 56232 84130 21914 17086 64888 49385 67468 107824 44899 60083 68911 61994 51191 111698 40480 49746 86964 39831 44147 80993 62586 62255 134713 71905 44118 90633 58068 43630 82537 38276 55653 86218 38221 38641 115615 41842 39311 90287 42804 75624 91521 34629 48436 97672 32670 65306 69876 35238 46233 86358 56655 48354 93777 45600 42290 87087 46917 51009 81144 36684 43008 128443 28130 58812 90339 38909 57578 112821 56066 59313 85047 58261 48722 68235 Pentanoate 968538 1059379 1021289 758412 1008424 1146153 905104 1216000 1015314 800744 1085223 1023252 694929 1152924 976101 918229 1072725 1137107 838946 997429 1255147 829288 857793 965626 757308 846235 1225573 804479 807083 1349724 809164 995341 1104588 772479 1251064 1225874 1137326 853802 1065410 919404 1312096 1221351 790742 991571 979116 891996 868362 1106324 1014849 1062158 1205047 652084 885347 1010334 776284 1099940 1021657 762801 905236 1086259 665594 968960 989129 744637 950160 1301719 763656 1323428 1045338 710848 909438 1269485 767820 878904 1007723 764493 955718 1204776 1008801 815616 1274919 669994 884851 1057059 746962 1154158 940788 768216 1058188 1277335 859578 1076365 1070495 945290 1005503 1294712 PG(34:1) 125553 85760 117973 139770 84359 107614 144939 72708 101906 109555 100907 117631 64913 64035 63068 39248 73645 75124 43974 57423 82748 48629 68067 66811 68631 78201 109431 248854 103718 136817 232281 277288 234832 675318 254209 338820 64034 44340 73103 49747 43662 72014 64268 69958 119306 72140 55984 92866 150476 137902 116236 160180 97554 126913 142569 71428 127190 171447 100403 115924 42942 77368 81823 32616 56123 86359 36420 70953 72161 40107 63856 82633 157963 77724 117142 135637 74106 150221 244252 94899 116747 150955 94544 161059 27313 63571 103484 57003 65610 73997 67095 55589 80105 85404 55773 48789 PG(36:1) 137693 82550 135152 115662 78080 89258 108754 87365 97782 94652 110311 142848 54143 67525 98971 57904 96351 117221 58444 77599 151516 51388 95391 94202 85362 71680 102391 240326 121995 119759 170938 249135 187348 394813 179826 198075 72170 55699 124669 72836 54242 135260 90330 82866 165809 74933 64566 130141 195603 160984 116917 138986 101309 117232 118532 75097 109160 138318 110525 119057 43324 119062 87451 48575 59944 157225 40366 84304 101746 55150 67997 111706 167233 91142 128990 130916 78717 135442 180976 96098 114127 109819 98475 168610 32258 82491 156761 51928 79090 163376 73803 60689 125179 92369 66958 89736 PG(36:2) 152252 111921 144249 174031 113349 152749 214931 144169 157157 153775 177450 169432 28780 32621 43215 20337 42158 41429 23107 23063 53451 19628 29554 46331 96552 95226 130338 309818 148586 161642 271845 346083 260599 822717 282064 316875 27329 22181 43399 30274 28510 51543 32881 37843 56476 27168 19298 45041 220825 195583 151714 195396 181726 218013 233694 128452 192065 326775 203793 176891 24372 51619 48574 23587 25559 47200 15539 40430 38825 22504 28299 54446 211431 106415 159590 186744 113886 200179 311373 185829 206942 232130 197162 247888 14027 26881 48025 24987 45584 40396 28188 31010 45696 30261 28973 34031 Phenolsulfonphthalein 129212 73254 151537 133387 121216 146412 164102 108594 155910 154898 123202 161816 124719 148348 145308 137289 160660 125261 182123 191538 139303 145648 170815 141561 111963 70856 152173 128848 105925 150770 121237 134911 152092 193423 133730 213151 146828 166628 127218 153637 173768 119084 142586 182437 118472 132424 166899 118393 141871 79902 145069 106399 105104 126369 152929 140787 156543 143344 104082 146698 135784 191863 334484 108026 142573 124042 114872 159631 130181 113492 183085 131807 137089 69216 132270 138353 123151 139129 150521 119511 135007 141557 136113 171877 158656 144660 117671 149409 189566 112150 158085 209428 117716 111196 149972 115252 Phosphodimethylethanolamine 29131 30711 29964 114707 65800 85267 172595 128502 136958 175169 96354 122993 8257 0 0 9233 7002 18289 0 0 10046 0 0 0 35970 24962 38196 57250 43397 63849 42949 47748 72397 33625 47703 42835 7716 0 7038 7958 0 0 8083 0 11178 0 8822 9926 30073 45497 28510 94197 68004 102452 138698 95622 124158 212486 109054 163631 0 0 0 6303 9270 6709 0 9162 9464 8819 9511 0 22317 30099 28447 96197 50261 80551 141760 82511 144403 182159 104348 147324 8564 9355 0 7321 9110 0 0 0 8994 0 0 9704 Phosphoenolpyruvate 164207 133062 168055 284225 207795 289053 345396 188476 255953 268758 229129 228348 131457 140249 170803 218818 282367 210259 473376 285686 319963 247202 347706 215325 172772 89723 149222 285252 201798 344908 217563 253780 339933 206896 214766 220705 151694 205215 123978 258873 326500 254138 264349 329515 224505 343581 454963 228842 139807 130742 193987 251413 205066 266206 323604 254672 280650 263031 288932 233034 179166 191321 199429 198117 287809 255665 208936 318334 303400 262320 333937 227886 237706 133972 140633 337449 219347 295941 292276 236420 292337 246868 276615 277762 199135 181256 117888 233734 315669 271539 230849 322828 248891 213524 393361 229028 Phosphonoacetaldehyde 53986 62615 50461 207072 180577 189827 349149 226395 265477 346307 243061 286955 8677 9940 0 12917 22033 0 0 22806 0 20786 11293 7407 47838 52185 53731 101973 99651 123315 80346 95360 123748 70300 95536 80874 10498 11899 6068 11459 12950 6486 7764 10609 0 8026 13310 0 56939 57382 56679 152112 122510 193783 293394 228969 303680 398140 264648 283336 8795 9301 9015 8597 8901 9333 8570 7393 0 9728 7324 0 51437 61175 51309 154412 131013 181278 252568 186378 261639 329942 237806 319788 0 12147 7619 8642 14094 10472 9102 25766 7104 12790 8168 7755 Phthalate 214224 250790 265262 228549 175245 244331 213974 242016 252585 230356 227662 234906 179933 245360 252938 222718 254513 265017 207209 229080 256244 214871 229428 247655 214124 237046 256906 201693 230909 291168 204358 235620 262019 219390 245528 272707 171861 194113 248161 224037 254173 273334 225378 233966 246987 228582 221813 188442 220790 236063 244210 205900 248753 262859 244878 227062 222271 243536 225872 274998 208942 244722 243721 205278 251506 264137 171616 216674 248350 203794 238625 256099 208856 244813 279032 219360 227017 249871 242235 233135 240594 206309 234649 281395 199150 244211 246170 251998 248011 266180 252621 239016 252937 223563 242881 243543 Phytuberin 615034 727872 737395 698814 743780 764058 711058 806403 744569 765023 754899 765779 562371 705673 742587 666513 677380 711896 769410 730271 687539 667812 736892 741612 551092 826034 729068 608537 633239 804862 592007 663735 752716 740532 810942 723689 778304 687550 777345 615997 701373 753054 660307 724906 737461 742715 640842 719655 659028 742056 690417 535180 749860 757462 738348 679234 722823 721814 738077 758802 636667 712800 748576 559852 746450 775745 550104 782029 759879 644893 751599 670072 656959 669418 718708 719244 687435 746732 696311 701784 778740 661308 713573 772641 655192 669618 752267 726418 699540 755303 769445 782997 745310 703867 761832 697598 PI(36:1) 90212 123534 160604 172338 103509 163257 114855 82929 100365 127065 111821 121879 24185 24261 19258 25851 29807 18785 14459 23249 14784 27280 21297 25482 50794 97122 143584 103805 132903 144212 129139 212165 209229 328834 155466 284981 19914 23931 11136 24828 28720 19509 23181 26070 19709 34246 24868 13543 72051 102805 109658 83131 128120 110240 92728 137234 160806 173115 146818 149688 8606 24153 7172 16470 23053 19942 20232 23436 15799 19073 23156 20766 141344 94942 128327 91895 102723 133678 158658 111062 189759 131627 103353 175606 15006 27107 17117 37720 25403 13488 18709 36034 25649 41371 32711 17488 PI(36:2) 63648 104910 76252 124574 72959 90625 94385 74583 66200 69516 101780 75447 30480 47095 29494 55158 50354 27758 36173 39061 25517 57639 39744 29031 45918 65278 71442 79501 101650 102017 79130 166019 117635 221893 100282 169327 33654 47704 31004 34719 35269 27566 44329 46098 24261 52969 68946 29269 58583 76503 57252 52912 86800 96507 69191 90765 88495 115023 96173 108159 19754 45165 23615 28604 50642 41512 33990 56755 30936 26139 45306 21473 77300 89507 85100 57673 71657 95304 128382 67668 118575 96562 65363 121821 22122 50312 23770 43448 41305 33318 42532 48579 35111 61217 54077 25424 PI(36:4) 44332 111726 62090 82144 52014 74704 61504 72061 50416 85332 94428 59231 55838 92404 44435 73523 86934 70635 51426 73830 48627 102952 72767 57378 38025 57370 47397 55975 62089 62804 43419 93187 57502 67917 51826 54370 59233 74912 66069 64610 92996 75498 70801 88915 60414 96782 115518 93926 39097 67625 52260 36260 77424 62532 47445 71781 48248 80103 57894 97200 39518 80062 57125 54407 92118 80706 72932 84517 58162 63123 79594 53482 52612 70326 57464 38068 72327 63509 65716 53275 53886 63389 46735 80407 37398 83935 50099 107183 99922 57492 80538 88373 73525 111574 117397 57086 PI(40:3) 284276 295289 388447 320461 309320 348486 325056 341338 328931 352613 307135 407581 136716 259798 241992 217440 223450 216867 254497 244833 220074 182208 289563 205417 236130 371593 378653 269371 349483 299836 305668 348065 316411 466547 345534 412650 250097 233952 348374 190328 232363 300486 150747 239600 230639 237602 210844 223431 295958 384348 348521 271805 338548 376466 356019 324189 207460 339442 311145 356484 176310 280115 250787 202408 183541 291040 161747 296565 165005 179463 283677 196911 333663 344973 338419 346403 322083 369488 384616 398884 319083 316113 326431 266112 201338 222516 126474 196222 274712 207532 225312 201010 179602 163649 314399 178695 PS(18:0) 32860 39377 140464 39936 28992 35545 30013 29962 53355 27834 30342 36115 20010 30039 107646 25445 77691 38284 46606 37059 62633 28310 32126 56228 17685 36080 51458 24180 37173 42175 32580 59835 57853 52777 39230 38486 28497 43952 35741 31192 59517 98652 23735 88092 24585 43959 55443 36363 38803 37890 60217 24647 22521 32093 29369 37871 66681 21055 27833 31247 25351 54256 189305 21517 41273 43593 20579 74805 64895 22570 51670 40668 41563 50963 51738 35563 36892 51594 35061 32164 42057 24735 31921 53310 25449 35671 38320 46120 54525 44213 48222 43391 31080 33303 58062 20009 PS(38:4) 53808 51618 69752 67746 69434 101215 54475 63783 75050 53249 60499 73967 49481 65817 65200 65933 74705 79896 42884 66805 68705 85129 70160 68092 56280 55787 73430 47494 51720 63185 57387 54756 84167 69895 64952 91053 65556 80235 69891 64642 77750 76130 71435 76146 75128 79981 74167 75194 68162 55723 67636 53370 52395 74406 51774 54043 82165 53297 61994 70276 53359 67881 75141 67182 75315 76714 54687 75651 68483 38825 97323 61995 58570 61710 84141 68187 63016 82316 61998 65014 83283 52408 62393 86406 49671 82386 72134 62490 69929 60588 85989 82543 75725 76295 89712 87746 PS(40:4) 325038 615738 546102 593734 515202 479756 550281 488979 414382 517252 659989 505247 488194 706337 611160 679698 697205 507094 391764 552214 356050 610331 586222 443636 315383 366848 377491 385638 462465 460826 361222 958700 406540 491355 456239 386041 519042 625588 478479 463251 707897 458761 491969 693989 454142 789105 921230 527268 389431 661080 317901 340780 695077 496619 409333 579940 362278 472607 528170 557481 217119 531606 377655 359122 570626 512958 500796 672696 342037 389175 520529 464293 420066 462833 410419 345089 385795 373341 471348 445873 535764 399688 359921 597261 392316 566299 401704 708209 662164 410792 551432 643214 633234 835373 797800 438327 PS(O-16:0/22:1(11Z)) 100332 156172 129920 143175 121296 108546 130186 122803 140565 124225 119722 124945 49434 69967 48388 54873 92951 57338 57713 77348 57449 54031 86107 63798 84922 176866 114274 100443 138780 129712 122935 160248 163531 192721 136596 139529 66534 67661 73522 73625 70633 62548 85613 66118 69593 61716 66023 66894 128724 113393 88992 114668 140192 126911 112979 126008 95029 153418 113222 120594 63285 75816 73778 52700 74675 72555 41223 78064 74681 46862 67987 54483 114836 118681 108326 121121 136983 147442 152011 110904 142449 141177 104617 143620 41037 68751 62386 63990 73111 50280 80232 73409 62713 59992 69010 62001 PS(O-20:0/0:0) 230231 328141 236957 133557 80454 277477 73786 119218 178317 0 113077 27936 146515 341348 181301 151789 305341 219642 149034 492411 319775 206421 173726 190815 192233 158101 231405 119496 162541 252372 45510 104711 114132 11547 63814 47973 452738 463637 169487 398515 462591 270862 193299 231712 255203 315152 346130 314360 262968 270411 266838 135371 167105 106415 34992 102307 115096 0 38600 25749 127135 295775 289963 241484 317238 398347 165283 381231 234495 148661 252986 416519 241578 113437 374410 105281 99277 150369 92762 90413 95916 0 40213 17327 126999 467277 249675 172279 496378 241492 236588 370456 268164 427376 428382 423127 PS(O-36:1) 240510 235010 212259 308818 272125 236436 301108 291967 251588 239054 266762 268154 224272 308733 228683 285072 186334 200494 119173 213618 194704 236317 284929 194052 201453 214859 300981 261494 307786 283297 280113 273030 344311 509234 331231 435938 145754 204526 158037 223755 247360 211278 206907 171077 223515 216282 197282 243289 279324 286323 230588 276740 257968 265603 388679 279263 219362 319918 273896 222633 135644 226539 225261 169934 227335 202987 152131 283006 185806 194268 259534 189065 269657 227363 248141 268966 293207 279717 385417 334429 292952 221302 360862 281749 190310 294588 239070 224341 238679 199298 217264 268018 187433 286114 226738 154212 PS(O-36:2) 180018 200578 273356 230018 256171 234033 258218 218255 223706 258232 253134 240409 292545 486899 539271 289835 291636 167966 219951 242150 408169 351510 353508 619467 218834 348370 335761 174165 211822 267507 150345 220654 266740 227126 388643 298298 364447 345047 260087 330422 654816 276677 300548 324944 301188 301906 334018 236469 271878 152598 248983 253396 202846 271625 349496 497547 411633 247315 229883 176222 200931 210320 338926 458424 649003 617417 178004 291044 706271 276128 580923 233063 182458 231364 256587 232470 304402 272852 495340 349831 470798 237325 263126 512400 271236 326215 428233 364635 337927 245964 330435 439008 236658 331879 602686 468251 Psychosine 24647 35609 82940 28367 24217 92431 42734 32516 101223 35673 35544 93151 45784 73811 150074 57786 78805 125690 104336 114017 122991 66036 116675 113698 21182 23794 76762 30922 28886 82697 17621 31071 89873 40320 27009 83625 86461 75481 146363 77814 86237 132043 104897 100700 126354 79402 135681 102226 30638 28401 86327 26311 28909 86229 35295 24752 93184 32020 32863 82338 59698 85831 250574 58698 94050 128568 47774 94158 120377 57044 79282 112040 38055 24153 96805 35676 25807 121646 28934 22821 82313 24516 26754 105874 52765 81012 136931 75163 90264 121850 90100 89092 111078 72133 109442 108706 Psychotrine 109648 109668 78193 85222 85843 118583 83060 105612 103795 96528 107415 133592 54112 89093 80598 89138 75914 92287 77946 74769 78419 67713 76209 71483 71525 121635 88687 81660 102364 70965 93008 119438 91466 97967 73790 94785 61994 70676 88901 70984 60644 88146 66437 71335 87071 110087 85691 58930 118148 103283 66570 97679 131036 85231 93504 88055 126613 108932 105555 108743 53511 102353 98643 58948 82121 97058 66028 96502 51024 66219 83512 71700 84217 97603 86860 55718 92913 81254 93441 106706 102632 85754 87881 92142 94448 76666 66720 67881 63386 54692 67818 96870 91621 58142 75595 85624 Pyrazinamide 27317 44618 92224 155041 39253 52261 30440 108659 66305 35944 47126 113708 48793 38936 50214 36341 52151 71005 46937 36843 57245 50355 30447 102110 31472 27010 156892 39971 124579 54162 48905 39483 50082 44649 50108 58517 48322 35851 62380 32367 39082 130937 34260 55137 70916 36895 90533 53357 62882 86323 96116 24310 27478 45350 53639 44684 63359 24100 30526 39157 27402 114630 40504 26102 31503 43770 44343 51033 52601 26483 40919 60164 25759 35477 44222 32476 47344 38745 33250 26552 62887 43779 40102 53428 29431 38200 45958 29373 51489 46679 29337 49195 63882 28334 150131 63833 Pyruvate 86885 81932 82931 92791 73495 101829 94713 81379 92951 103352 96258 82456 189500 124278 149106 182636 104236 136038 132505 147496 134198 133084 139023 97434 92952 104326 133682 115790 80829 84237 95155 117018 91048 81431 98172 88174 118215 173228 215797 161654 173586 166459 186398 197344 184733 152816 125642 222968 91679 76849 92572 102186 99982 97880 116878 89551 86727 85548 86213 84842 163313 154311 188855 143184 131348 124946 136340 150991 113420 130598 139736 159227 109772 101648 115588 97813 85199 87653 89392 90560 104579 92869 105107 79407 133860 173773 166518 195633 144505 141593 0 178317 170062 143859 139614 190986 Quinalphos 30892 26169 114509 40511 22444 15952 32805 31149 24565 33174 24186 32390 14673 29801 127157 26710 18982 40812 24740 22728 20797 14890 18427 24694 21450 37066 14211 22596 26239 15155 17112 20213 20976 34987 29417 23866 32108 28055 22116 21867 22419 97767 25145 30253 25912 31782 35183 32949 44719 25546 19584 22984 18210 20784 30251 22693 75904 90964 22793 40153 23743 159987 218669 12627 21832 19201 20717 23065 23798 15096 21897 79098 31250 56309 17133 28933 25709 19229 39626 20975 19681 25948 19684 21260 23880 20596 21717 26205 30240 24942 57285 18483 22994 25856 21758 45248 Retronecine 453108 427023 488183 363627 410307 611778 527806 477798 562469 464471 767934 550244 323660 565607 495671 336074 428465 472908 388490 366994 500805 326636 389706 547107 295758 373406 484865 401852 478957 517323 360715 357359 541673 367550 541652 423866 502125 500237 470208 518329 429120 565396 489721 494576 487804 469798 386736 599638 528105 452870 478790 271979 443002 539109 384366 561335 612906 430330 429547 445549 334642 437761 359944 256313 425531 503448 300891 441998 435346 370912 483458 508097 444068 377069 461704 400005 472676 634523 571763 447062 543485 223026 451023 551187 295458 457072 534911 527270 423739 503462 469008 393842 470069 470808 420526 595696 Rishitin 101354 142522 148942 123671 127324 143427 135138 133527 151287 143995 129665 152121 103281 145666 145607 112393 134589 140966 126257 134160 126667 114939 123436 138039 94781 140199 136848 99625 135124 149904 96054 152784 136067 126953 147415 146219 139694 151546 126940 111635 132199 139300 122671 148708 126443 115198 135127 139844 111850 125740 127980 81751 140133 134608 118774 147923 138923 127558 133838 150600 104953 122853 169831 89033 134651 138226 105315 147061 142612 101990 127396 123547 130383 132411 145491 112070 127617 143279 113957 144837 133174 104645 129491 151243 94527 140269 129458 114186 145700 159767 123949 135711 131215 118611 125906 118168 Rugosinone 73853 43265 48644 76007 70778 46126 56483 83127 51333 79868 49716 46761 80848 108594 26439 75269 73566 31720 60692 49928 29839 58213 39577 32439 42156 54939 42741 49816 57643 40781 74378 42022 43038 59674 47013 53017 59302 55764 36471 45929 51233 31559 80572 45018 47421 47302 34424 36984 90930 49270 45434 70457 84646 55015 85376 37261 47940 80005 46015 62766 62915 56494 40392 59261 82095 33095 67926 46381 23355 49845 44540 38301 45623 76019 42446 69703 66711 45397 71059 51117 50461 68984 41067 54443 38697 75418 45183 68725 58658 34526 77248 39150 38482 50012 42312 46317 Sanguinarine 63799 62516 55809 80920 56323 56181 68277 56048 57039 61966 50632 69554 86435 124962 74970 114241 105615 55858 137970 121175 49379 74370 67967 67962 41616 60504 55602 62144 44322 46521 66229 61070 69001 70201 52498 56915 71664 98159 64479 89478 128102 58259 93872 93024 60120 90120 121538 60215 53486 55515 50268 72966 62310 50272 89044 57313 55730 69821 54360 57748 83148 132498 167409 72636 99720 60361 72002 94200 68820 72645 110835 52380 58851 59000 50462 83698 50175 58529 78055 51330 58939 70926 66809 77239 79337 97016 68735 91322 104590 51453 62935 96515 76940 65014 98770 58331 S-Methyl-5-thio-D-ribose 1-phosphate 59969 18386 18900 36977 7751 8113 36398 20547 9387 27375 5501 16682 0 0 0 0 0 0 0 0 0 0 0 0 69084 15058 21651 49492 25375 40981 117528 50243 75092 125398 74836 93596 0 0 0 0 0 0 0 0 0 0 0 0 59142 15269 19735 28624 8201 18211 41765 14941 24993 29295 16556 26384 0 0 0 0 0 0 0 0 0 0 0 0 67135 16809 19984 44345 13645 18236 43611 18917 24998 55158 17264 42290 0 0 0 0 0 0 0 0 0 0 0 0 sn-glycero-3-Phosphocholine 69504 81446 32314 81896 82808 29930 76783 87960 29466 62838 78093 27831 55479 78289 21713 65298 74982 25145 59714 81224 25406 74133 93600 21283 57126 67755 28353 75335 78584 34299 70472 74207 32726 91959 83775 44073 61596 73921 30587 73266 68524 21821 66634 79310 9743 73987 102865 26822 68018 71718 30777 69980 73902 34472 84438 104858 32287 78208 81339 37400 61155 72682 36343 52430 81694 21542 52730 96698 19168 67576 78123 26160 69152 68982 36441 77969 83818 37379 88461 72279 32479 65750 73865 36839 46854 72455 21871 68486 96596 24375 79557 79021 17908 81713 88701 25576 sodium dodecyl sulfate 95710 107909 122412 77568 88899 84298 77354 74364 105222 77509 79588 381241 70209 84075 57049 258288 130068 90694 64514 80371 74830 58032 140063 96168 37353 86140 77746 43049 80222 95151 73225 92092 54836 87097 67646 80054 65765 141495 151692 138641 70748 71180 60945 123325 93391 86324 75386 76102 124505 96604 137154 50971 88566 165549 71428 92742 154617 76515 94733 115140 436019 87735 699810 64670 72066 117736 52795 64816 120857 41888 56768 93219 55535 112739 122079 50242 83032 302477 77081 491462 76751 92357 64965 112090 34990 90228 72494 121464 140185 115814 83344 74365 108219 68075 81780 100641 Spongipregnoloside A 25373 24568 28156 34088 30771 50730 30563 29105 71953 25672 28674 44461 235582 202686 168776 206471 196859 217401 179394 183392 197234 223835 205180 144301 20804 33390 25739 43288 29812 45519 41234 30576 45869 31756 37737 46689 228473 199412 158151 206740 246138 212403 190927 205635 172999 234105 169770 156915 40990 33599 31633 32208 31238 53539 37152 29786 54435 35046 27492 42462 258038 183669 163682 153920 240899 147564 210460 273984 189648 204998 259811 228795 31123 36496 33733 45561 30098 50074 40736 26316 36789 42428 27482 34622 171676 211868 166375 235759 280309 146368 333281 267917 220389 236995 215299 204398 Sulfate 4232731 3144741 3935717 3633692 3197365 3635410 4111438 3069183 3672750 3732684 3279926 3984306 4209174 4508961 4692888 4669013 4637820 4059602 4955019 4892354 4820313 4342713 4908322 4071926 3319336 3126831 4121090 3480231 3248876 3588817 3282017 3688871 3675693 3864204 3502965 3831796 4631470 4806422 4467920 5033140 5358277 4079653 4480726 4932813 4175388 5005892 5028273 4712496 3763214 3281167 3934187 3283596 3412563 3732670 4001501 3509435 3506751 3378545 3396339 3814326 4677079 5076444 5452440 4006397 4656685 4504268 4103787 4440573 5062512 4182431 4465749 3842747 4316142 3208200 3956567 4156810 3414956 3848701 3622543 3305385 3625585 3987162 3009574 3692847 5496231 4345743 3900509 4786354 4641673 4503009 4520960 5202463 4374121 4285655 4904257 4195189 tetcyclacis 84355 125151 241549 63860 77766 84762 84420 82234 79965 77837 110464 79822 62091 97969 129172 74141 143909 100897 42902 142246 79749 80870 159152 91669 87612 126650 161529 100203 143870 183406 50118 84898 58200 78865 111701 88820 126099 132072 149503 115189 139279 88656 115135 177485 98366 109952 145925 82325 74093 137563 120726 62719 62656 72315 94510 82713 62839 99084 63049 72271 68443 192897 235920 92978 117074 120361 80079 204714 97981 95652 134473 95015 96765 67412 123529 59911 86927 84440 105248 115310 106468 71080 108686 77290 74217 146100 135484 101333 158743 96268 109969 151464 91595 114663 146770 133531 Tetradecanoic acid 625148 830071 918623 628034 681699 886558 811237 957644 942475 781823 968990 834596 619061 658757 874088 639207 988328 852707 581448 764547 920288 576202 846554 824798 498556 906743 749960 525651 807820 790327 472881 841685 821367 672613 780427 729253 762520 803765 959653 687134 900742 821959 689393 828705 948566 727104 931591 855864 410771 784793 838328 524036 876041 993404 597840 880152 1026645 520649 772587 1026347 520020 993629 1459442 451447 836407 804628 588415 840291 859961 542216 834491 841861 681518 828051 1074714 490876 693193 1266861 622800 847661 755849 601043 701061 816740 512409 790246 729343 789231 1269066 807349 955846 1009587 833845 697159 841848 772099 tetrahydrogeranylgeranyl-bacteriopheophytin 147194 290075 219054 294983 200327 227665 214090 197179 195964 228659 329562 270055 223061 317136 191543 290118 331769 264115 188103 276347 162766 324474 229239 215566 132910 178419 199559 188208 224889 89060 146783 357416 238725 188634 172771 226800 211584 315971 192846 246775 310973 227820 276381 314520 217663 385585 369425 205888 132398 204822 145175 130306 267189 246001 164240 261334 199438 223533 237871 303096 123979 271997 157147 190259 345583 277361 210066 306755 193386 183939 275381 211775 178915 226350 187094 142776 169435 199709 217261 174987 277057 200439 150517 295634 141955 262743 173655 333855 316978 238057 276762 317477 266106 389438 346987 227266 Thiodiacetic acid 75857 110229 80745 93858 93787 117430 87042 83397 107836 102502 88196 76178 71220 83486 68943 74564 96596 95746 66566 82034 91488 85885 69376 72152 62462 84411 83469 68338 66149 106807 74492 97548 104640 83591 84003 92332 73914 86989 85462 95038 100503 111452 65954 86974 74787 88486 89709 101480 72216 78722 86469 65263 92393 111440 88568 79566 104915 59461 74983 76288 46035 70535 102101 74873 90929 110726 85192 96418 111937 65199 87149 85722 84866 80949 69927 81319 89085 130206 85568 78556 92497 84752 87013 109175 63464 72749 81383 93462 90349 100398 92050 97308 111772 71699 104414 96888 Thiourocanic acid 44374 55319 74961 40411 27863 91267 69050 24183 95831 34840 57272 110383 48687 54312 141317 71709 60728 141114 77549 96176 151969 87697 100788 118463 52428 39888 104340 55437 35184 132730 46022 64230 105841 76263 55123 117656 82242 66191 131454 84962 86501 122906 91657 74979 98909 95235 134289 116897 28085 45581 82114 43503 28107 90671 38184 59259 92186 48942 54846 73196 61395 74374 127801 63185 70801 129318 64821 79765 198979 72609 103514 125741 64231 28226 90944 53583 34605 105683 54034 49525 79801 43669 55715 95157 94205 124915 123813 50357 172308 144627 71928 101947 115886 69876 102109 109821 Thr-Thr-Asp 166539 150081 263283 164497 148453 244485 183181 137425 245381 159530 142315 253399 182238 218170 226468 197981 193578 230028 176402 196527 274194 207069 227831 214135 137379 151151 234045 148642 153400 258269 191631 121714 240370 194904 158660 277184 320311 506167 816794 573027 223735 242682 194846 212737 235016 204825 241288 244958 162980 145326 234438 155037 130498 225156 157384 149030 240017 164619 159117 263992 520845 341907 876354 179408 205166 257330 168018 219414 254627 194849 218747 264917 154007 133314 227035 175387 145235 247829 163715 136742 351090 169518 136538 236530 409341 434682 613538 219889 386967 235627 210055 218494 242026 204448 225271 248603 THTC 40044 28123 157212 0 18129 180120 88731 65362 152539 68016 72436 131624 46592 54017 64935 0 40759 26211 0 25919 64690 0 44321 50330 23802 0 137993 40473 0 128657 72257 20288 114252 32297 42907 114410 46335 55913 66491 0 55105 14786 38191 26374 51878 0 30770 33851 0 0 177229 41767 19291 102690 79207 49191 103019 72764 34551 95144 31465 20221 89274 14031 20575 59638 16070 30340 16247 0 15414 65001 0 22739 179058 54227 27028 140320 60725 46706 112613 59316 35123 148876 27097 49511 69870 35830 0 21851 0 66401 73988 0 0 76800 UDP-glucuronate 26933 44963 33532 41792 24994 36488 52617 21319 37664 24388 25787 32541 54111 53193 82729 56232 73925 76297 159423 85591 104038 69420 81602 56758 40197 19127 39500 34021 30331 38771 32435 35756 49156 29251 28366 46048 61733 72812 44013 74179 110352 82594 74040 90165 60215 91028 150334 70786 22648 33292 33194 27973 36122 42869 37712 33251 39306 32618 38823 34127 86752 76753 81276 56921 82182 70818 55424 64206 101106 68494 97436 72410 56740 27443 35235 46528 32679 35373 42007 31203 35944 32395 38690 39326 79234 54170 40598 60511 74107 71205 71893 85540 78896 73730 100776 71525 UMP 42569 44034 61702 74033 72629 43472 71783 50023 44343 108325 93003 60116 113484 0 0 475539 0 0 308439 0 0 488177 0 0 196019 101052 105600 93456 54746 71255 169843 82755 127035 470042 165229 220755 554140 0 0 471352 0 0 505228 0 0 514589 0 0 45218 77024 52932 54714 43607 44627 88860 56917 55064 144152 79744 94469 0 0 0 16302 0 0 413135 0 0 56503 0 0 208520 91539 49334 82194 53417 45220 158255 45890 50543 296764 71458 70691 10110 0 0 527001 0 8370 489656 0 0 535286 0 0 Uracil 70389 63809 83266 73464 49390 88437 68122 63205 97389 71363 56977 86737 94137 88942 113542 108648 105637 117968 88706 103987 109785 105138 102658 112101 65003 51690 77427 69086 54371 94500 77767 51930 83697 76845 67955 98132 101371 99957 104415 93195 109683 111310 103078 110801 105192 100993 110297 108880 63975 68781 102673 70111 76444 79100 66941 66409 83227 76392 58425 92717 100217 98762 151454 88592 96101 104333 93421 108526 105613 112049 97880 106456 64111 58116 86572 72949 57673 82113 62561 63576 84349 76734 59627 89872 93560 123929 102599 105963 121205 99574 99361 113638 109729 106552 112244 102119 Urate 13687 3785 243589 7829 7780 14439 0 3873 4329 0 2969 3367 65244 61095 158373 15178 9831 10772 5888 4224 4207 11878 4274 3238 17248 3752 275269 3941 0 16633 7917 0 4830 3672 6959 12922 102229 126401 109569 12437 14415 11830 6247 5218 0 5301 0 4823 5199 3737 291521 11266 4141 17255 4152 2759 3844 3181 4330 9029 114833 133426 192908 12099 8962 14021 9303 6038 6362 15084 3716 7827 12974 0 261364 58339 0 33091 4900 3442 4483 9360 2545 0 138349 86512 94226 11355 14676 11568 9306 9192 5198 4311 3916 5350 Urocanate 129959 170195 143042 71364 101419 198777 118786 138910 128466 82077 114844 208359 116755 110637 80842 183439 122620 185656 90570 100059 288923 89456 94983 122270 55567 107475 142488 90613 92173 201961 133837 86772 148891 183509 98556 219644 122105 138922 152980 162864 126679 138707 89400 120252 160651 89410 121176 155431 138073 140319 249387 58180 107730 281260 101364 120337 147767 118385 133008 209084 163182 135130 364878 66538 86257 329478 54110 168970 202011 64613 82132 188193 87388 113591 268119 105907 120739 722982 106309 161501 144967 94845 112640 137673 65878 128091 194268 126529 118617 207563 148148 152941 138939 114398 179324 276373 Xylobiose 77453 75173 43626 99143 89376 39545 88548 96908 40284 76709 90283 41886 93129 113565 37857 96994 108426 39595 85874 108937 37516 97842 110545 35986 69193 78433 37493 85600 85855 44814 89778 85474 39930 98593 95445 41621 96322 109204 33313 99406 111970 39562 118135 118694 34632 94409 102788 40120 88679 79440 47582 81064 77446 37304 94833 96029 40733 106741 79712 38868 84278 117458 52806 92835 108691 35932 91197 123389 35365 87818 121972 43792 83813 81271 36112 100870 87151 44670 86504 79738 37667 98554 88723 44756 89438 112734 45596 108098 107773 36028 99167 125324 33515 104161 124266 38760 sn-Glycerol 3-phosphate 2105724 1893410 2021634 2450401 1976642 3423420 2494794 1858869 3696757 2140137 2063729 3255525 15258145 14851601 8391456 14996645 15069383 9721042 13732048 15892658 9914432 15569335 16605201 9365824 1841645 2065943 1843294 2874921 1998863 3334761 2652020 2001741 3076091 2491005 2022044 2998743 13971645 15194567 9574843 13944037 17971440 10180969 15722258 17716036 10074373 16565379 15824879 10938357 2134476 2026878 2041360 2450348 1948431 3239859 2799332 2047227 3221734 2582387 2065125 2853109 13907558 15361153 12020181 13135044 16679348 8674172 14605459 18248632 9635949 15190362 19118736 10888535 2033608 2110541 1952574 2658681 1933831 3446127 2829314 2053001 2913864 2540470 2169551 2572003 13337788 15927944 8233326 15946285 16754787 9303471 17008884 19086762 9682803 14961279 17107292 10174783 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time mass KEGG ID HMDB ID Lmid InchiKEY (R,R)-Tartaric acid 17.11552478 150.0165126 C00898 HMDB00956 FEWJPZIEWOKRBE-UHFFFAOYSA-N (S)-2-Aceto-2-hydroxybutanoate 14.21450542 146.0579621 C06006 HMDB06900 LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N (S)-2-Acetolactate 14.89437123 132.0423288 C06010 HMDB06855 NMDWGEGFJUBKLB-YFKPBYRVSA-N (S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate 14.14860011 198.0639417 C04771 WZNJWVWKTVETCG-YFKPBYRVSA-N (S)-AMPA 14.15295569 186.0640509 C13672 UUDAMDVQRQNNHZ-YFKPBYRVSA-N [FA (11:0)] undecanoic acid 28.37103998 186.1619662 HMDB00947 LMFA01010011 ZDPHROOEEOARMN-UHFFFAOYSA-N [FA (18:1)] 9Z-octadecenoic acid 8.029764839 282.2558815 C00712 HMDB00207 LMFA01030002 ZQPPMHVWECSIRJ-KTKRTIGZSA-N [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 3.951968916 278.224534 C06427 HMDB01388 LMFA01030152 DTOSIQBPPRVQHS-PDBXOOCHSA-N [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid 3.886035443 330.2559694 C16513 HMDB06528 LMFA04000044 YUFFSWGQGVEMMI-JLNKQSITSA-N [FA (7:0/2:0)] Heptanedioic acid 4.753858711 160.0735933 C02656 HMDB00857 LMFA01170051 WLJVNTCWHIRURA-UHFFFAOYSA-N [FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid 28.52282002 240.208926 LMFA01020109 GEHLKZFXBXCLPH-WYMLVPIESA-N [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 16.06617675 136.0372171 C01620 HMDB00943 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N [PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 3.930788024 512.3109384 LMGP04050009 HFJVKBVEKQHVTO-XZOQPEGZSA-N [PR trihydroxy(2:0)] (-)-8alpha,15-diacetoxy-4beta,9alpha,14beta-trihydroxy-3(16)-fusicoccene 7.845491374 484.2665435 LMPR0104350001 AMBIXBPMZZPLEH-RITQMIIASA-N [PR] 1'-Hydroxy-4-keto-gamma-carotene glucoside/ 1'-OH-4-Keto-gamma-carotene glucoside/ (Carotenoid K-G) 3.665250843 746.5108632 LMPR01070173 DLDZOWBXUAQCEE-RFHXULCSSA-N [PR] 4-Hydroxymytiloxanthin 9.162630641 614.3967183 LMPR01070067 GOBUFJJNJJSVFH-ZDQLUEJSSA-N [PR] Abietic acid 4.072824644 302.22456 C06087 LMPR0104050000 RSWGJHLUYNHPMX-ONCXSQPRSA-N [PR] Iridotrial 7.907050019 182.0942712 C06070 LMPR0102070004 JHNAOPCUAVPDKQ-UHFFFAOYSA-N [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine 4.117318188 647.6216187 C00195 HMDB04953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N [SP] Sphing-4-enine-1-phosphate 7.854642092 379.2487375 C06124 HMDB00277 LMSP01050001 DUYSYHSSBDVJSM-KRWOKUGFSA-N [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 28.52856848 392.2926486 C02528 HMDB00518 LMST04010032 RUDATBOHQWOJDD-BSWAIDMHSA-N [ST hydroxy(3:0)] 3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide 14.97211878 482.1711617 C11133 HMDB04483 LMST05010011 FJAZVHYPASAQKM-JBAURARKSA-N 1,8-Diazacyclotetradecane-2,9-dione 7.849193347 226.168081 C04277 HERSSAVMHCMYSQ-UHFFFAOYSA-N 1-O-Methyl-myo-inositol 12.84448197 194.0790642 C03659 DSCFFEYYQKSRSV-AGZHHQKVSA-N 1-thio-beta-D-glucose 8.312908182 196.0405451 2,3,4,5-Tetrahydrodipicolinate 7.873277813 171.0531643 C03972 HMDB12289 CXMBCXQHOXUCEO-BYPYZUCNSA-N 2,3-Dihydro-2,3-dihydroxybenzoate 7.847255016 156.0422673 C04171 INCSWYKICIYAHB-WDSKDSINSA-N 2,7-Anhydro-alpha-N-acetylneuraminic acid 11.8210075 291.0954261 C04521 NCMJSVDTRDLWJE-GSQQXRCOSA-N 2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 7.852214116 242.1517958 2-Isopropylmaleate 7.846300012 158.0578785 C02631 HMDB12241 NJMGRJLQRLFQQX-HYXAFXHYSA-N 2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose 12.4286693 372.126988 C08244 VSRVRBXGIRFARR-OUEGHFHCSA-N 2-Oxobutanoate 13.25854503 102.0316982 C00109 HMDB00005 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N 2-Oxoglutarate 15.22543783 146.0215979 C00026 HMDB00208 KPGXRSRHYNQIFN-UHFFFAOYSA-N 3-Amino-2-piperidone 27.90362979 114.0793084 HMDB00323 YCCMTCQQDULIFE-UHFFFAOYSA-N 3-deoxy-D-galactose 12.24319286 166.0841555 RUIACMUVCHMOMF-HSUXUTPPSA-N 3-Hydroxyanthranilate 7.848410839 153.0426214 C00632 HMDB01476 WJXSWCUQABXPFS-UHFFFAOYSA-N 3-Methylbutanol 27.8856073 134.0943212 C07328 HMDB06007 LMFA05000108 PHTQWCKDNZKARW-UHFFFAOYSA-N 3-N4-ethenocytosine 28.09084964 135.0432813 3-Oxododecanoic acid 4.237457155 214.1569085 C02367 HMDB10727 LMFA01060091 DZHSPYMHDVROSM-UHFFFAOYSA-N 3-Phospho-D-glyceroyl phosphate 17.80024333 265.9592068 C00236 HMDB01270 LJQLQCAXBUHEAZ-UWTATZPHSA-N 4-Amino-4-deoxychorismate 12.88416845 225.0637459 C11355 OIUJHGOLFKDBSU-HTQZYQBOSA-N 4-Hydroxy-3-nitrosobenzamide 7.314451652 212.0433247 C12114 GUWUNALKOAAXJC-UHFFFAOYSA-N 4-Hydroxybutanoic acid 7.825278025 104.0473502 C00989 HMDB00710 LMFA01050006 SJZRECIVHVDYJC-UHFFFAOYSA-N 4-Hydroxyphenylacetate 28.71629249 152.047314 C00642 HMDB00020 XQXPVVBIMDBYFF-UHFFFAOYSA-N 4-Hydroxyphenylacetylglycine 7.830388627 209.0688329 C05596 HMDB00735 CPPDWYIPKSSNNM-UHFFFAOYSA-N 4-Methyl-2-oxopentanoate 8.200883537 130.0630206 C00233 HMDB00695 BKAJNAXTPSGJCU-UHFFFAOYSA-N 4-Pyridoxolactone 5.160860659 165.0426161 C00971 HMDB03454 HHPDVQLBYQFYFA-UHFFFAOYSA-N 5'-Dehydroadenosine 10.16351127 265.0809883 C11500 CWNMDMYGRVHXDR-KQYNXXCUSA-N 5-exo-Hydroxy-1,2-campholide 7.865265741 184.1099179 C03843 CLHVOQQIYBCJNZ-PRZNWYJVSA-N 5-Hydroxypentanoate 7.850641624 118.062979 C02804 LMFA01050010 PHOJOSOUIAQEDH-UHFFFAOYSA-N 6-Acetamido-2-oxohexanoate 7.835780793 187.0845636 C05548 HMDB12150 NGCXIFFZXAZRAF-UHFFFAOYSA-N 6-Phospho-D-gluconate 17.31867134 276.024615 C00345 HMDB01316 BIRSGZKFKXLSJQ-SQOUGZDYSA-N 8-Amino-7-oxononanoate 7.829716978 187.1211149 C01092 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N 9,10-dibromo-stearic acid 15.37848858 440.093136 LMFA01090084 UXHXSKUOVZUHBJ-UHFFFAOYSA-N 9-Oxononanoic acid 4.73714203 172.1099748 C16322 LMFA01060160 WLGDDELKYAWBBL-UHFFFAOYSA-N a Cysteine adduct 16.94157743 237.0307781 Acetyl phosphate 15.39252004 139.9874699 C00227 HMDB01494 LIPOUNRJVLNBCD-UHFFFAOYSA-N Acetylcholine 13.31985187 145.1103225 C01996 HMDB00895 OIPILFWXSMYKGL-UHFFFAOYSA-N Ala-Ala-Asp-Pro 27.86785383 186.0820653 Ala-Asn-Gln-Gln 9.191341905 459.2070223 Ala-Asp-Gly-Pro 7.835899191 179.0742399 Ala-Cys-Pro-Ser 14.64367416 376.1417724 Ala-Phe-Tyr-Tyr 14.58111328 562.2436448 Ala-Ser 12.24345585 176.079758 Albendazole sulfone 12.53371464 343.0838836 C16626 CLSJYOLYMZNKJB-UHFFFAOYSA-N alpha-Irone 4.360921985 206.1670275 C09690 JZQOJFLIJNRDHK-UZPJXDOOSA-N AMP 14.84518255 347.0631297 C00020 HMDB00045 UDMBCSSLTHHNCD-KQYNXXCUSA-N ancymidol 7.828727253 256.1211606 HUTDUHSNJYTCAR-UHFFFAOYSA-N Angustine 14.41636905 349.0985267 C09032 FACXQEOSOVJIPD-UHFFFAOYSA-N Anthranilate 5.588489665 137.0476943 C00108 HMDB01123 RWZYAGGXGHYGMB-UHFFFAOYSA-N Apiole 7.731097128 222.0892045 C10429 QQRSPHJOOXUALR-UHFFFAOYSA-N Arg-Lys-Asp-Asp 12.29869541 532.2613717 Arg-Trp-Asp-Cys 14.53621477 578.2278604 Asp-Asp 17.09965737 248.0645026 FRYULLIZUDQONW-IMJSIDKUSA-N Asp-Gly 16.32009637 190.0590403 JHFNSBBHKSZXKB-VKHMYHEASA-N Asp-Ser 15.44931537 220.0695776 Asp-Trp-Gly-Gly 14.34121129 469.1365785 Asp-Val-Gly-Pro 27.87426182 193.0899074 Barbiturate 29.7424299 128.0221805 C00813 HNYOPLTXPVRDBG-UHFFFAOYSA-N Bendiocarb 28.51559196 223.0844185 C14433 XEGGRYVFLWGFHI-UHFFFAOYSA-N Benzoate 27.84982417 122.0368489 C00180 HMDB01870 WPYMKLBDIGXBTP-UHFFFAOYSA-N Bergaptol 14.98361874 202.0267594 C00758 GIJHDGJRTUSBJR-UHFFFAOYSA-N beta-Citryl-L-glutamic acid 19.45588734 321.0697 HMDB13220 GAQNUGISBQJMKO-YFKPBYRVSA-N Butanoic acid 7.851613191 88.05234671 C00246 HMDB00039 LMFA01010004 FERIUCNNQQJTOY-UHFFFAOYSA-N CDP-choline 15.25853044 488.1069212 C00307 HMDB01413 RZZPDXZPRHQOCG-OJAKKHQRSA-N CDP-ethanolamine 16.19695184 446.0603456 C00570 HMDB01564 WVIMUEUQJFPNDK-PEBGCTIMSA-N chelidamate 28.44820353 183.0167947 XTLJJHGQACAZMS-UHFFFAOYSA-L Cholate 4.759437801 408.2877337 C00695 HMDB00619 LMST04010001 BHQCQFFYRZLCQQ-OELDTZBJSA-N Cholesterolsulfate 3.738909765 466.3114735 HMDB00653 LMST05020016 BHYOQNUELFTYRT-DPAQBDIFSA-N Choline phosphate 14.44324324 229.0714649 C00588 HMDB01565 YHHSONZFOIEMCP-UHFFFAOYSA-O cis-Aconitate 17.42201723 174.0164623 C00417 HMDB00072 GTZCVFVGUGFEME-IWQZZHSRSA-N Clavulanic acid 7.853452613 199.0480321 C06662 HZZVJAQRINQKSD-PBFISZAISA-N Crotanecine 7.852454493 171.0895685 C10284 VMWCRDCGNVMCGJ-BWZBUEFSSA-N Cys-Gly 14.16436072 178.0412156 C01419 HMDB00078 ZUKPVRWZDMRIEO-VKHMYHEASA-N Cys-Gly-Pro-Ser 14.77251787 362.125841 Cytosine 7.852345507 111.0432268 C00380 HMDB00630 OPTASPLRGRRNAP-UHFFFAOYSA-N D-Arabinonate 12.71170327 166.0479067 C00878 QXKAIJAYHKCRRA-JJYYJPOSSA-M Decanoic acid 4.270048226 172.1463842 C01571 HMDB00511 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N Deoxycytidine 14.68017052 273.0960179 C00881 HMDB00014 CKTSBUTUHBMZGZ-SHYZEUOFSA-N D-Erythrose 10.39764129 120.0421932 C01796 HMDB02649 FMAORJIQYMIRHF-HERZVMAMSA-N D-Erythrose 4-phosphate 12.56349669 200.00858 C00279 HMDB01321 NGHMDNPXVRFFGS-UHFFFAOYSA-N dGDP 16.02915098 427.0294533 C00361 HMDB00960 CIKGWCTVFSRMJU-KVQBGUIXSA-N D-Glucose 14.19113156 226.0688217 C00221 HMDB00122 WQZGKKKJIJFFOK-GASJEMHNSA-N D-Glucuronate 14.34104424 194.0426655 C00191 HMDB00127 AEMOLEFTQBMNLQ-AQKNRBDQSA-N Diclobutrazol 13.9069855 373.0960309 C11235 URDNHJIVMYZFRT-UHFFFAOYSA-N Dicyclohexylamine 4.526819203 227.1884904 C14686 XBPCUCUWBYBCDP-UHFFFAOYSA-N Digitalin 15.00081832 712.3664267 C08862 LMST01120015 CKNOLMVLQUPVMU-YMMLYESFSA-N Dihydrogenphosphate 14.95398136 96.9689768 HMDB02105 NBIIXXVUZAFLBC-UHFFFAOYSA-M dimethylthiophosphate 16.04314491 141.9854788 WWJJVKAEQGGYHJ-UHFFFAOYSA-M Dinoseb 28.48607661 240.0746825 C14302 OWZPCEFYPSAJFR-UHFFFAOYSA-N D-myo-Inositol 1,2-cyclic phosphate 16.76189955 242.0192534 C04299 HMDB01125 SXHMVNXROAUURW-FTYOSCRSSA-N Dodecanoic acid 4.116738648 200.177635 C02679 HMDB00638 LMFA01010012 POULHZVOKOAJMA-UHFFFAOYSA-N Dopamine 4.810876349 153.0789934 C03758 HMDB00073 VYFYYTLLBUKUHU-UHFFFAOYSA-N D-Ribose 14.23878607 150.0528492 C00121 HMDB00283 HMFHBZSHGGEWLO-SOOFDHNKSA-N D-Ribose 1,5-bisphosphate 17.35032187 309.985481 C01151 HMDB11688 AAAFZMYJJHWUPN-TXICZTDVSA-N D-Sedoheptulose 1,7-bisphosphate 17.9124304 370.006861 C00447 OKHXOUGRECCASI-UHFFFAOYSA-N Durlettone 14.67082167 336.1363359 LMPK12050028 HVGQBDGAJOAKIO-UHFFFAOYSA-N Epibatidine 13.87465274 244.0534515 C11690 NLPRAJRHRHZCQQ-XVBQNVSMSA-N FA (14:1) tetradecenoic acid 28.48124241 226.1928382 HMDB10732 LMFA01030047 IBYFOBGPNPINBU-OUKQBFOZSA-N FA (17:0) 28.45611353 270.2557753 HMDB02259 LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N FA (20:0) 3.876478023 312.3028189 C06425 HMDB02212 LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N FA (20:4) 3.949766247 304.2401506 C00219 HMDB01043 LMFA01030001 YZXBAPSDXZZRGB-DOFZRALJSA-N FA (8:0) octanoic acid 4.53503271 144.1150438 C06423 HMDB00482 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N FA (8:1) octenal 4.277987108 126.1044678 LMFA06000029 LVBXEMGDVWVTGY-VOTSOKGWSA-N FA hydroxy(10:0) 7.840376279 188.1412389 LMFA01050029 GHPVDCPCKSNJDR-UHFFFAOYSA-N FA hydroxy(16:0)] hexadecanoic acid 28.52483939 272.2351206 LMFA01050047 JGHSBPIZNUXPLA-UHFFFAOYSA-N FA hydroxy(18:0) 4.025036506 300.2663719 LMFA01050054 KIHBGTRZFAVZRV-UHFFFAOYSA-N FA hydroxy(6:0) 7.841955426 132.0786599 HMDB01624 LMFA01050011 NYHNVHGFPZAZGA-UHFFFAOYSA-N FA hydroxy(7:0) 7.847622612 146.0943318 LMFA01050016 RGMMREBHCYXQMA-UHFFFAOYSA-N FA hydroxy(8:0) hydroxy-octanoic acid 7.845938341 160.1099711 HMDB00711 LMFA01050020 JKRDADVRIYVCCY-UHFFFAOYSA-N FA hydroxy(9:0) hydroxy-nonanoic acid 7.844434265 174.1255873 LMFA01050024 BTJFTHOOADNOOS-UHFFFAOYSA-N FA methyl(12:0) dodecanoic acid 28.52675055 214.1932911 LMFA01020005 YETWOCQNUTWSQA-UHFFFAOYSA-N FA methyl(14:0) 3.998289171 242.2246448 C16665 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N FA methyl(15:0) tridecanedioic acid 4.215823615 258.1830165 LMFA01170015 BNDKRNYIWRVFJZ-UHFFFAOYSA-N FA methyl(16:1) 28.49150202 268.2401275 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N FA methyl(18:0) 3.897683336 298.2871505 HMDB04085 LMFA01020015 BEOUGZFCUMNGOU-UHFFFAOYSA-N FA methyl(6:0) 4.706141095 130.0994133 LMFA01020080 CVKMFSAVYPAZTQ-UHFFFAOYSA-N FA methyl(8:0) 4.373247136 158.1306806 LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N FA oxo(16:0) 4.040787119 270.2194036 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N FA oxo(18:0) 3.972573824 298.2507888 HMDB10736 LMFA01060060 YQGGUZWHNVQJMF-UHFFFAOYSA-N FA oxo(7:0) 7.848956343 144.0786596 LMFA01060011 IDDYNNYMUPHFMO-UHFFFAOYSA-N FA oxo(8:0) oxo-octanoic acid 4.754972608 158.0943253 HMDB13211 LMFA01060016 GPPUPQFYDYLTIY-UHFFFAOYSA-N FA(16:1) 3.974076583 254.2246416 C08362 HMDB03229 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N Ferulate 7.827735595 194.0578808 C01494 HMDB00954 KSEBMYQBYZTDHS-HWKANZROSA-N gamma-L-Glutamyl-L-cysteinyl-beta-alanine 12.75212102 321.0994693 C04544 HKBNQXMLSMKLJV-BQBZGAKWSA-N GDP-L-fucose 17.24858685 589.0817966 C00325 HMDB01095 LQEBEXMHBLQMDB-JGQUBWHWSA-N Gln-Leu-Lys-Tyr 16.53049984 550.3123836 Glu-Ala-Ala-Pro 7.828834974 193.0898949 Glu-Ala-Gly-Pro 7.832966061 186.0820505 Glu-Asp 13.94945379 262.0801038 Glu-Ser-Thr 14.78870683 335.1329199 Glu-Thr 14.60072887 248.1008234 Glycerophosphoglycerol 12.4556472 246.050442 C03274 LLCSXHMJULHSJN-UHFFFAOYSA-N Hexadecanoic acid 3.963151738 256.2400891 C00249 HMDB00220 LMFA01010001 IPCSVZSSVZVIGE-UHFFFAOYSA-N Hexanoic acid 4.750791011 116.0837197 C01585 HMDB00535 LMFA01010006 FUZZWVXGSFPDMH-UHFFFAOYSA-N Hippurate 7.995912373 179.0582354 C01586 HMDB11723 QIAFMBKCNZACKA-UHFFFAOYSA-N Homogentisate 14.96832532 168.042545 C00544 HMDB00130 IGMNYECMUMZDDF-UHFFFAOYSA-N Hordatine A 17.5787188 550.3021134 C08307 KVYNYRIOAYQBFK-ODMAYWLASA-N Hydantoin-5-propionate 15.23736443 172.0484498 C05565 HMDB01212 VWFWNXQAMGDPGG-UHFFFAOYSA-N Hydroxymethylphosphonate 14.34534166 111.9925087 C06455 GTTBQSNGUYHPNK-UHFFFAOYSA-N Hypaphorine 8.775129807 246.1368266 C09213 AOHCBEAZXHZMOR-ZDUSSCGKSA-N IDP 16.3795372 428.0133946 C00104 HMDB03335 JPXZQMKKFWMMGK-KQYNXXCUSA-N Ile-Lys-Lys-Met 7.821335778 518.3256363 Imidazole-4-acetaldehyde 14.83497763 110.0479763 C05130 HMDB03905 MQSRGWNVEZRLDK-UHFFFAOYSA-N iodoacetate 27.14589471 221.8944861 LMFA01090135 JDNTWHVOXJZDSN-UHFFFAOYSA-N L-2-Aminoadipate 11.15496769 161.0688372 C00956 HMDB00510 LMFA01170098 OYIFNHCXNCRBQI-BYPYZUCNSA-N L-Ascorbate 6-phosphate 17.52570861 291.9749423 C16186 KIENGQUGHPTFGC-DOAHDZERSA-N L-Aspartate 16.14388079 133.0375445 C00049 HMDB00191 CKLJMWTZIZZHCS-REOHCLBHSA-N L-Aspartate 4-semialdehyde 12.80549182 117.0425607 C00441 HMDB12249 HOSWPDPVFBCLSY-VKHMYHEASA-N Lathodoratin 21.69342717 206.0579503 C09012 SCZKCXUGDWJJGV-UHFFFAOYSA-N Leu-Ala 12.75750343 202.1317482 HSQGMTRYSIHDAC-UHFFFAOYSA-N Leu-Val-Gly 28.33023823 287.1845126 L-Fuculose 1-phosphate 15.22648278 244.0348765 C01099 KNYGWWDTPGSEPD-LFRDXLMFSA-N Linoleate 3.93838691 280.2402353 C01595 HMDB00673 LMFA01030120 OYHQOLUKZRVURQ-HZJYTTRNSA-N LL-2,6-Diaminoheptanedioate 14.11821985 190.0953819 C00666 HMDB01370 LMFA01170102 GMKMEZVLHJARHF-WHFBIAKZSA-N L-Lysine 22.42091899 146.1055453 C00047 HMDB00182 KDXKERNSBIXSRK-YFKPBYRVSA-N L-methioninamide 14.55149808 194.0724948 GSYTVXOARWSQSV-UHFFFAOYSA-N L-Tryptophan 4.150042742 240.0669357 C00078 HMDB00929 QIVBCDIJIAJPQS-VIFPVBQESA-N L-Tyrosine 7.855074028 181.0739277 C00082 HMDB00158 OUYCCCASQSFEME-QMMMGPOBSA-N Lys-Lys-Trp-Pro 7.834858512 557.332699 LysoPE(16:0) 4.722718696 453.2857071 HMDB11473 CKPBBEOJHAPPBT-HXUWFJFHSA-N Margaroyl-EA 4.395871615 313.298073 LMFA08040049 GCCFMSAXQJECNH-UHFFFAOYSA-N melibionate 15.04917223 358.1112016 MUUBPEHTAPZMCA-RQPDCMAESA-M Metazocine 28.47826898 231.1621928 C11789 YGSVZRIZCHZUHB-COLVAYQJSA-N Methacholine 13.328552 159.1259662 C07471 NZWOPGCLSHLLPA-UHFFFAOYSA-N Monomethyl sulfate 8.039632408 111.9829997 C02704 JZMJDSHXVKJFKW-UHFFFAOYSA-N Muramic acid 14.37765615 251.1004848 C06470 HMDB03254 MSFSPUZXLOGKHJ-PGYHGBPZSA-N N-Acetyl-D-fucosamine 10.81450596 205.0950049 C15480 XOCCAGJZGBCJME-IANFNVNHSA-N N-Acetyl-D-glucosamine 6-phosphate 14.6777451 301.0562641 C00357 HMDB01062 BRGMHAYQAZFZDJ-RTRLPJTCSA-N N-Acetyllactosamine 13.7389275 383.1429721 C00611 HMDB01542 KFEUJDWYNGMDBV-LODBTCKLSA-N NADP+ 16.53341279 743.0757142 C00006 HMDB00217 XJLXINKUBYWONI-NNYOXOHSSA-O N-Decanoylglycine 7.824818209 229.1677626 HMDB13267 N-Dimethyl-2-aminoethylphosphonate 12.52441231 153.05574 C05680 QVUUJUCAEDDQDR-UHFFFAOYSA-N N-Ethylglycocyamine 13.32705594 207.1106847 C02852 CTNBESGEKMCKRZ-AACCOFLISA-N N-Formiminoglycine 7.851483541 102.0429242 C02718 LLKCTZRWBHOKFF-UHFFFAOYSA-N Nicotinate D-ribonucleotide 15.16655867 335.0407201 C01185 HMDB01132 JOUIQRNQJGXQDC-ZYUZMQFOSA-O N-methylisocyanurate 6.167292867 143.0330954 JKFBDXNBNZXCCV-UHFFFAOYSA-N N-Nonanoylglycine 7.826105413 215.152107 HMDB13279 nonulose 9-phosphate 16.63512838 350.0615664 N-Undecanoylglycine 4.681751223 243.1834989 HMDB13286 O-Acetylcarnitine 4.761566438 203.1157907 C02571 HMDB00201 RDHQFKQIGNGIED-MRVPVSSYSA-O Octadecanoic acid 3.915420244 284.2713635 C01530 HMDB00827 LMFA01010018 QIQXTHQIDYTFRH-UHFFFAOYSA-N O-glucosyl-tomatidine 7.83701288 613.375423 O-Phospho-L-serine 16.21535856 185.0089267 C01005 HMDB01721 BZQFBWGGLXLEPQ-REOHCLBHSA-N Orthophosphate 18.0440623 97.97692864 C00009 HMDB02142 NBIIXXVUZAFLBC-UHFFFAOYSA-N Ovothiol B 13.40699484 261.0782382 Oxalate 17.41906029 89.99525776 C00209 HMDB02329 LMFA01170031 MUBZPKHOEPUJKR-UHFFFAOYSA-N PA(34:1) 3.786715147 674.4895744 LMGP10010007 PA(34:2) 3.7899277 672.4726259 LMGP10010023 PA(36:1) 3.771887318 702.5198787 LMGP10010037 QWNJKTNPNHAYRH-CAPKZEEOSA-N PA(36:2) 3.76753638 700.5048057 C00416 HMDB07865 LMGP10010962 MHUWZNTUIIFHAS-DSSVUWSHSA-N PA(36:3) 3.774627342 698.4889795 LMGP10010134 URUVXHGRYHVJHP-RGWCGLOOSA-N PA(36:4) 3.763566537 696.4735776 LMGP10010957 parabanate 19.20640054 114.0065674 ZFLIKDUSUDBGCD-UHFFFAOYSA-N PC(17:0/14:1) 5.431859388 717.5313084 P-DPD 12.33097847 212.0086034 DTZHMTDUIGHESZ-UHFFFAOYSA-L PE(30:4) 7.843297881 655.4215134 LMGP02010369 RSYARUVIVSLYPS-JUISVHGMSA-N PE(36:3) 4.96957592 741.5317132 FRZXKSQGAKPAPK-XKDWLADFSA-N PE(38:6) 3.969928408 763.5146542 PE(P-40:5) 3.930350827 777.5679561 LMGP02030086 CVCZYWPCMUWTNS-IXKBFPPMSA-N PE(P-40:7) 3.927060099 773.5368296 HMDB11460 LMGP02030006 UKPNUUDYLNCIOE-IZHHWLPXSA-N Pentanoate 7.846658603 102.068072 C00803 HMDB00892 LMFA01010005 NQPDZGIKBAWPEJ-UHFFFAOYSA-N PG(34:1) 3.804304463 748.5260819 LMGP04010457 YIQBSYSBVXVBAC-JYMHUOGFSA-N PG(36:1) 3.818487321 776.5570629 URDBSUCIYKJPCG-INSSKLQOSA-N PG(36:2) 3.776523821 774.5415978 CZVJBYZXTBYGJR-XAODMQRJSA-N Phenolsulfonphthalein 4.985536273 354.0563231 C12600 BELBBZDIHDAJOR-UHFFFAOYSA-N Phosphodimethylethanolamine 14.85195791 169.0504968 C13482 BLHVJAAEHMLMOI-UHFFFAOYSA-N Phosphoenolpyruvate 17.19182162 167.9824135 C00074 HMDB00263 DTBNBXWJWCWCIK-UHFFFAOYSA-N Phosphonoacetaldehyde 14.94625797 123.9925682 C03167 YEMKIGUKNDOZEG-UHFFFAOYSA-N Phthalate 12.14488919 166.0266305 C01606 HMDB02107 XNGIFLGASWRNHJ-UHFFFAOYSA-N Phytuberin 27.86315444 294.1830609 C09709 YARAJYKHRCCDLG-XLNGHYISSA-N PI(36:1) 3.799041204 864.5737618 PONHAMBNZIFEKT-HLQOLDBXSA-N PI(36:2) 3.791015842 862.5588503 LALGUHSIWLNTNW-SHLWDWSJSA-N PI(36:4) 3.786093541 858.5274188 QQQIZZJWFPGZFU-XZJTVJSISA-N PI(40:3) 9.766191051 916.6049131 IWPRKEUZMKOLQC-KTKXQPAFSA-N PS(18:0) 4.289209803 525.3059793 LMGP03050006 ZPDQFUYPBVXUKS-YADHBBJMSA-N PS(38:4) 6.145738385 811.5372866 IULWELDCBXQXED-DWOSIAKHSA-N PS(40:4) 3.756573823 839.5684057 WRMIIYGKZNZHOI-ZAMPDNBRSA-N PS(O-16:0/22:1(11Z)) 4.114834274 849.6103811 LMGP03020015 VWPQWUOQBLUKGD-MDNOYCIOSA-N PS(O-20:0/0:0) 7.837577326 585.3638388 LMGP03060001 ZEPUSHULPSPFJG-RPBOFIJWSA-N PS(O-36:1) 5.469679815 821.5788172 LMGP03020012 NHFUOLYNPLVMLN-BFCPHGQOSA-N PS(O-36:2) 4.575804822 819.56345 LMGP03020013 BUDOPGQIGPTIKK-JYANRWDTSA-N Psychosine 4.680211382 461.3351508 C01747 HMDB00648 LMSP07000001 HHJTWTPUPVQKNA-PIIMIWFASA-N Psychotrine 10.45055434 464.2667027 C09612 NCALAYAMQHIWMN-REIDKSKDSA-N Pyrazinamide 7.68251462 123.0432527 C01956 IPEHBUMCGVEMRF-UHFFFAOYSA-N Pyruvate 14.74171787 88.01595453 C00022 HMDB00243 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N Quinalphos 4.078832112 298.0543794 C11030 JYQUHIFYBATCCY-UHFFFAOYSA-N Retronecine 7.826637633 155.0946385 C06177 HJSJELVDQOXCHO-HTQZYQBOSA-N Rishitin 27.86276382 222.1619605 C09715 XSCYYIVXGBKTOC-GZZJDILISA-N Rugosinone 13.32914859 353.0894229 C09634 MMPVUYPJIFYAEK-UHFFFAOYSA-N Sanguinarine 12.86769674 331.083829 C06162 INVGWHRKADIJHF-UHFFFAOYSA-N S-Methyl-5-thio-D-ribose 1-phosphate 12.71618176 260.0118407 C04188 HMDB00963 JTFITTQBRJDSTL-KVTDHHQDSA-N sn-glycero-3-Phosphocholine 14.42118584 257.1027521 C00670 HMDB00086 SUHOQUVVVLNYQR-MRVPVSSYSA-O sodium dodecyl sulfate 3.807492956 266.1551425 MOTZDAYCYVMXPC-UHFFFAOYSA-M Spongipregnoloside A 14.80556637 624.3501844 LMST02030217 RNGPDKGOULTCGD-KVQIRICTSA-N Sulfate 17.56924228 97.96741998 C00059 HMDB01448 QAOWNCQODCNURD-UHFFFAOYSA-N tetcyclacis 12.68160302 319.0838849 DPOWHSMECVNHAT-UHFFFAOYSA-N Tetradecanoic acid 4.018026994 228.2089424 C06424 HMDB00806 LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N tetrahydrogeranylgeranyl-bacteriopheophytin 3.777156219 886.5590681 ZODFIOCMOAWRMB-UBALTATISA-N Thiodiacetic acid 20.77778429 185.9752693 C14872 UVZICZIVKIMRNE-UHFFFAOYSA-N Thiourocanic acid 14.73526853 170.0150158 C05571 ZBKFFCZXHBPGFK-OWOJBTEDSA-N Thr-Thr-Asp 15.70889497 335.1329777 THTC 7.837928849 178.0300152 C11074 MZOYMQRKTJRHGJ-UHFFFAOYSA-N UDP-glucuronate 18.56614691 580.0339781 C00167 HMDB00935 HDYANYHVCAPMJV-LXQIFKJMSA-N UMP 15.0218725 324.0351524 C00105 HMDB00288 DJJCXFVJDGTHFX-XVFCMESISA-N Uracil 11.83653015 112.0272094 C00106 HMDB00300 ISAKRJDGNUQOIC-UHFFFAOYSA-N Urate 12.19332125 168.0282746 C00366 HMDB00289 LEHOTFFKMJEONL-UHFFFAOYSA-N Urocanate 7.851969941 138.0429428 C00785 HMDB00301 LOIYMIARKYCTBW-OWOJBTEDSA-N Xylobiose 13.73694098 282.0950925 C01630 LGQKSQQRKHFMLI-WSNPFVOISA-N sn-Glycerol 3-phosphate 14.76845153 172.0136951 C00093 HMDB00126 AWUCVROLDVIAJX-GSVOUGTGSA-N METABOLITES_END #END