#METABOLOMICS WORKBENCH MetabolomicsPP_20220829_105618 DATATRACK_ID:3437 STUDY_ID:ST002328 ANALYSIS_ID:AN003798 PROJECT_ID:PR001492 VERSION 1 CREATED_ON October 27, 2022, 7:16 pm #PROJECT PR:PROJECT_TITLE Metabolome and transcriptome analysis of oral mucosa of HIV+ patients reveal a PR:PROJECT_TITLE role for polyamine metabolic pathway in T cell dysfunction PR:PROJECT_TYPE Clinical research PR:PROJECT_SUMMARY Metabolic changes of immune cells contribute to both physiological and PR:PROJECT_SUMMARY pathophysiological outcomes of immune reactions. How viruses alter the metabolic PR:PROJECT_SUMMARY states of mucosal T cells and the precise mechanisms underlying the persisting PR:PROJECT_SUMMARY immune dysfunction during chronic viral infections are key questions that have PR:PROJECT_SUMMARY not been fully addressed. Here, by comparing transcriptome and salivary PR:PROJECT_SUMMARY metabolome profiles of the uninfected individuals and people living with HIV PR:PROJECT_SUMMARY (PLWH) on treatment, we found a role of polyamine metabolism in immune PR:PROJECT_SUMMARY perturbations of the oral mucosa of HIV+ patients. Flow cytometry analysis PR:PROJECT_SUMMARY confirmed the higher expression of ornithine decarboxylase (ODC-1) and PR:PROJECT_SUMMARY eukaryotic translation initiation factor 5A (EIF5A), the polyamine metabolism PR:PROJECT_SUMMARY intermediates in CD4+ T cells in PLWH. Mechanistic studies using an in vitro PR:PROJECT_SUMMARY human tonsil organoid infection model revealed that HIV infection of activated T PR:PROJECT_SUMMARY cells also resulted in increased polyamine synthesis, which was dependent on the PR:PROJECT_SUMMARY activities of caspase-1, IL-1β, and ODC-1. HIV-1 also led to elevated PR:PROJECT_SUMMARY dysfunctional regulatory T cells (TregDys) /Thelper 17 (Th17) cell ratios as PR:PROJECT_SUMMARY well as heightened expression of ODC-1, EIF5A, and hypusinated EIF5A. Blockade PR:PROJECT_SUMMARY of caspase-1, ODC-1, and EIF5A hypusination and not HIF-1⍺ or NLRP3 reversed PR:PROJECT_SUMMARY the frequency of TregDys showing the direct impact of polyamine pathway in Treg PR:PROJECT_SUMMARY dysfunction during HIV-1 infection. The addition of exogenous polyamines PR:PROJECT_SUMMARY increased TregDys percentages independent of HIV-1 infection in vitro. Finally, PR:PROJECT_SUMMARY oral mucosal TregDys/Th17 ratios and CD4 hyperactivation positively correlated PR:PROJECT_SUMMARY with the increases in salivary putrescine levels, which were found to be PR:PROJECT_SUMMARY elevated in the saliva of PLWH. Thus, by revealing the role of aberrantly PR:PROJECT_SUMMARY increased polyamine synthesis during HIV infection, our study unveils a new PR:PROJECT_SUMMARY mechanism by which chronic viral infections could drive distinct T cell effector PR:PROJECT_SUMMARY programs and Treg dysfunction. PR:INSTITUTE Case Western Reserve University PR:DEPARTMENT Biological Sciences PR:LABORATORY Pushpa Pandiyan PR:LAST_NAME Pandiyan PR:FIRST_NAME Pushpa PR:ADDRESS Department of Biological Sciences, School of Dental Medicine, Case Western PR:ADDRESS Reserve University, Cleveland, Ohio, 44106 PR:EMAIL pxp226@case.edu PR:PHONE 216-368-2939 PR:FUNDING_SOURCE NIH/NIDCR RO1DE026923 PR:PUBLICATIONS Under revision PR:CONTRIBUTORS Mahalingam SS, Jayaraman S, Bhaskaran N, Schneider E, Faddoul F, Paes da Silva PR:CONTRIBUTORS A, Lederman MM, Asaad R, Adkins-Travis K, Shriver LP, and Pandiyan P #STUDY ST:STUDY_TITLE Metabolome and transcriptome analysis of oral mucosa of HIV+ patients reveal a ST:STUDY_TITLE role for polyamine metabolic pathway in T cell dysfunction ST:STUDY_SUMMARY Metabolic changes of immune cells contribute to both physiological and ST:STUDY_SUMMARY pathophysiological outcomes of immune reactions. How viruses alter the metabolic ST:STUDY_SUMMARY states of mucosal T cells and the precise mechanisms underlying the persisting ST:STUDY_SUMMARY immune dysfunction during chronic viral infections are key questions that have ST:STUDY_SUMMARY not been fully addressed. Here, by comparing transcriptome and salivary ST:STUDY_SUMMARY metabolome profiles of the uninfected individuals and people living with HIV ST:STUDY_SUMMARY (PLWH) on treatment, we found a role of polyamine metabolism in immune ST:STUDY_SUMMARY perturbations of the oral mucosa of HIV+ patients. Flow cytometry analysis ST:STUDY_SUMMARY confirmed the higher expression of ornithine decarboxylase (ODC-1) and ST:STUDY_SUMMARY eukaryotic translation initiation factor 5A (EIF5A), the polyamine metabolism ST:STUDY_SUMMARY intermediates in CD4+ T cells in PLWH. Mechanistic studies using an in vitro ST:STUDY_SUMMARY human tonsil organoid infection model revealed that HIV infection of activated T ST:STUDY_SUMMARY cells also resulted in increased polyamine synthesis, which was dependent on the ST:STUDY_SUMMARY activities of caspase-1, IL-1β, and ODC-1. HIV-1 also led to elevated ST:STUDY_SUMMARY dysfunctional regulatory T cells (TregDys) /Thelper 17 (Th17) cell ratios as ST:STUDY_SUMMARY well as heightened expression of ODC-1, EIF5A, and hypusinated EIF5A. Blockade ST:STUDY_SUMMARY of caspase-1, ODC-1, and EIF5A hypusination and not HIF-1⍺ or NLRP3 reversed ST:STUDY_SUMMARY the frequency of TregDys showing the direct impact of polyamine pathway in Treg ST:STUDY_SUMMARY dysfunction during HIV-1 infection. The addition of exogenous polyamines ST:STUDY_SUMMARY increased TregDys percentages independent of HIV-1 infection in vitro. Finally, ST:STUDY_SUMMARY oral mucosal TregDys/Th17 ratios and CD4 hyperactivation positively correlated ST:STUDY_SUMMARY with the increases in salivary putrescine levels, which were found to be ST:STUDY_SUMMARY elevated in the saliva of PLWH. Thus, by revealing the role of aberrantly ST:STUDY_SUMMARY increased polyamine synthesis during HIV infection, our study unveils a new ST:STUDY_SUMMARY mechanism by which chronic viral infections could drive distinct T cell effector ST:STUDY_SUMMARY programs and Treg dysfunction. ST:INSTITUTE Case Western Reserve University ST:DEPARTMENT Biological Sciences ST:LABORATORY Pushpa Pandiyan ST:LAST_NAME Pandiyan ST:FIRST_NAME Pushpa ST:ADDRESS Department of Biological Sciences, School of Dental Medicine, Case Western ST:ADDRESS Reserve University, Cleveland, Ohio, 44106 ST:EMAIL pxp226@case.edu ST:PHONE 216-269-2939 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 66 ST:NUM_MALES 41 ST:NUM_FEMALES 25 ST:PUBLICATIONS Under revision #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENOTYPE_STRAIN N/A SU:AGE_OR_AGE_RANGE 19-75 SU:WEIGHT_OR_WEIGHT_RANGE N/A SU:HEIGHT_OR_HEIGHT_RANGE N/A SU:GENDER Male and female #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS PP-FF-031-013118 A1a Treatment:Control RAW_FILE_NAME=A1a.raw SUBJECT_SAMPLE_FACTORS PP-FF-053-062718 A1b Treatment:Control RAW_FILE_NAME=A1b.raw SUBJECT_SAMPLE_FACTORS PP-FF-039-030718 A1c Treatment:Control RAW_FILE_NAME=A1c.raw SUBJECT_SAMPLE_FACTORS PP-FF-041-030718 A1d Treatment:Control RAW_FILE_NAME=A1d.raw SUBJECT_SAMPLE_FACTORS PP-FF-045-032818 A1e Treatment:Control RAW_FILE_NAME=A1e.raw SUBJECT_SAMPLE_FACTORS PP-FF-030-013118 A1f Treatment:Control RAW_FILE_NAME=A1f.raw SUBJECT_SAMPLE_FACTORS PP-FF-064-110818 A2a Treatment:Control RAW_FILE_NAME=A2a.raw SUBJECT_SAMPLE_FACTORS PP-FF-065-110818 A2b Treatment:Control RAW_FILE_NAME=A2b.raw SUBJECT_SAMPLE_FACTORS PP-FF-040-030718 A2c Treatment:Control RAW_FILE_NAME=A2c.raw SUBJECT_SAMPLE_FACTORS PP-AP-077-030519 A2d Treatment:Control RAW_FILE_NAME=A2d.raw SUBJECT_SAMPLE_FACTORS PP-AP-061-101818 A2e Treatment:Control RAW_FILE_NAME=A2e.raw SUBJECT_SAMPLE_FACTORS PP-AP-067-111418 A2f Treatment:Control RAW_FILE_NAME=A2f.raw SUBJECT_SAMPLE_FACTORS PP-FF-016-010318 A3a Treatment:Control RAW_FILE_NAME=A3a.raw SUBJECT_SAMPLE_FACTORS PP-FF-021-010318 A3b Treatment:Control RAW_FILE_NAME=A3b.raw SUBJECT_SAMPLE_FACTORS PP-FF-030-013118 A3c Treatment:Control RAW_FILE_NAME=A3c.raw SUBJECT_SAMPLE_FACTORS PP-FF-031-013118 A3d Treatment:Control RAW_FILE_NAME=A3d.raw SUBJECT_SAMPLE_FACTORS PP-FF-032-013118 A3e Treatment:Control RAW_FILE_NAME=A3e.raw SUBJECT_SAMPLE_FACTORS PP-FF-036-022818 A3f Treatment:Control RAW_FILE_NAME=A3f.raw SUBJECT_SAMPLE_FACTORS PP-FF-040-030718 A3g Treatment:Control RAW_FILE_NAME=A3g.raw SUBJECT_SAMPLE_FACTORS PP-FF-041-030718 A3h Treatment:Control RAW_FILE_NAME=A3h.raw SUBJECT_SAMPLE_FACTORS PP-AP-060-101818 A3i Treatment:Control RAW_FILE_NAME=A3i.raw SUBJECT_SAMPLE_FACTORS PP-FF-063-110718 A3j Treatment:Control RAW_FILE_NAME=A3j.raw SUBJECT_SAMPLE_FACTORS PP-FF-068-111418 A3k Treatment:Control RAW_FILE_NAME=A3k.raw SUBJECT_SAMPLE_FACTORS PP-FF-074-011019 A3l Treatment:Control RAW_FILE_NAME=A3l.raw SUBJECT_SAMPLE_FACTORS PP-FF-075-017019 A3m Treatment:Control RAW_FILE_NAME=A3m.raw SUBJECT_SAMPLE_FACTORS PP-FF-078-030519 A3n Treatment:Control RAW_FILE_NAME=A3n.raw SUBJECT_SAMPLE_FACTORS PP-FF-054-062718 B1a Treatment:PLWH RAW_FILE_NAME=B1a.raw SUBJECT_SAMPLE_FACTORS PP-FF-029-013118 B1b Treatment:PLWH RAW_FILE_NAME=B1b.raw SUBJECT_SAMPLE_FACTORS PP-FF-027-012418 B1c Treatment:PLWH RAW_FILE_NAME=B1c.raw SUBJECT_SAMPLE_FACTORS PP-FF-050-052318 B1d Treatment:PLWH RAW_FILE_NAME=B1d.raw SUBJECT_SAMPLE_FACTORS PP-FF-026-011718 B1e Treatment:PLWH RAW_FILE_NAME=B1e.raw SUBJECT_SAMPLE_FACTORS PP-FF-047-050218 B1f Treatment:PLWH RAW_FILE_NAME=B1f.raw SUBJECT_SAMPLE_FACTORS PP-FF-038-022818 B2a Treatment:PLWH RAW_FILE_NAME=B2a.raw SUBJECT_SAMPLE_FACTORS PP-FF-017-010318 B2b Treatment:PLWH RAW_FILE_NAME=B2b.raw SUBJECT_SAMPLE_FACTORS PP-FF-035-021418 B2c Treatment:PLWH RAW_FILE_NAME=B2c.raw SUBJECT_SAMPLE_FACTORS PP-FF-033-020718 B2d Treatment:PLWH RAW_FILE_NAME=B2d.raw SUBJECT_SAMPLE_FACTORS PP-FF-037-022818 B2e Treatment:PLWH RAW_FILE_NAME=B2e.raw SUBJECT_SAMPLE_FACTORS PP-FF-071-010919 B2f Treatment:PLWH RAW_FILE_NAME=B2f.raw SUBJECT_SAMPLE_FACTORS PP-FF-002-101817 B3a Treatment:PLWH RAW_FILE_NAME=B3a.raw SUBJECT_SAMPLE_FACTORS PP-FF-003-110117 B3b Treatment:PLWH RAW_FILE_NAME=B3b.raw SUBJECT_SAMPLE_FACTORS PP-FF-017-010318 B3c Treatment:PLWH RAW_FILE_NAME=B3c.raw SUBJECT_SAMPLE_FACTORS PP-FF-018-010318 B3d Treatment:PLWH RAW_FILE_NAME=B3d.raw SUBJECT_SAMPLE_FACTORS PP-FF-019-010318 B3e Treatment:PLWH RAW_FILE_NAME=B3e.raw SUBJECT_SAMPLE_FACTORS PP-FF-023-011718 B3f Treatment:PLWH RAW_FILE_NAME=B3f.raw SUBJECT_SAMPLE_FACTORS PP-FF-024-011718 B3g Treatment:PLWH RAW_FILE_NAME=B3g.raw SUBJECT_SAMPLE_FACTORS PP-FF-028-012418 B3h Treatment:PLWH RAW_FILE_NAME=B3h.raw SUBJECT_SAMPLE_FACTORS PP-FF-029-013118 B3i Treatment:PLWH RAW_FILE_NAME=B3i.raw SUBJECT_SAMPLE_FACTORS PP-FF-035-021418 B3j Treatment:PLWH RAW_FILE_NAME=B3j.raw SUBJECT_SAMPLE_FACTORS PP-FF-042-031418 B3k Treatment:PLWH RAW_FILE_NAME=B3k.raw SUBJECT_SAMPLE_FACTORS PP-FF-043-031418 B3l Treatment:PLWH RAW_FILE_NAME=B3l.raw SUBJECT_SAMPLE_FACTORS PP-FF-044-032818 B3m Treatment:PLWH RAW_FILE_NAME=B3m.raw SUBJECT_SAMPLE_FACTORS PP-FF-046-032818 B3n Treatment:PLWH RAW_FILE_NAME=B3n.raw SUBJECT_SAMPLE_FACTORS PP-FF-048-050918 B3o Treatment:PLWH RAW_FILE_NAME=B3o.raw SUBJECT_SAMPLE_FACTORS PP-FF-049-052318 B3p Treatment:PLWH RAW_FILE_NAME=B3p.raw SUBJECT_SAMPLE_FACTORS PP-FF-050-052318 B3q Treatment:PLWH RAW_FILE_NAME=B3q.raw SUBJECT_SAMPLE_FACTORS PP-FF-051-053018 B3r Treatment:PLWH RAW_FILE_NAME=B3r.raw SUBJECT_SAMPLE_FACTORS PP-FF-052-062718 B3s Treatment:PLWH RAW_FILE_NAME=B3s.raw SUBJECT_SAMPLE_FACTORS PP-FF-055-072318 B3t Treatment:PLWH RAW_FILE_NAME=B3t.raw SUBJECT_SAMPLE_FACTORS PP-FF-056-081518 B3u Treatment:PLWH RAW_FILE_NAME=B3u.raw SUBJECT_SAMPLE_FACTORS PP-FF-057-081518 B3v Treatment:PLWH RAW_FILE_NAME=B3v.raw SUBJECT_SAMPLE_FACTORS PP-FF-058-091918 B3w Treatment:PLWH RAW_FILE_NAME=B3w.raw SUBJECT_SAMPLE_FACTORS PP-FF-059-101718 B3x Treatment:PLWH RAW_FILE_NAME=B3x.raw SUBJECT_SAMPLE_FACTORS PP-FF-062-102318 B3y Treatment:PLWH RAW_FILE_NAME=B3y.raw SUBJECT_SAMPLE_FACTORS PP-FF-072-010919 B3z Treatment:PLWH RAW_FILE_NAME=B3z.raw SUBJECT_SAMPLE_FACTORS PP-FF-073-010919 B3aa Treatment:PLWH RAW_FILE_NAME=B3aa.raw SUBJECT_SAMPLE_FACTORS PP-FF-076-022019 B3bb Treatment:PLWH RAW_FILE_NAME=B3bb.raw #COLLECTION CO:COLLECTION_SUMMARY Samples were collected in 50 mL sterile centrifuge tubes and immediately stored CO:COLLECTION_SUMMARY at −80°C. 100 μl frozen aliquots of human saliva samples were processed for CO:COLLECTION_SUMMARY metabolite extraction liquid chromatography-mass spectrometry (LC-MS) analysis CO:COLLECTION_SUMMARY commercially by Creative Proteomics. CO:COLLECTION_PROTOCOL_FILENAME Collection_protocol.pdf CO:SAMPLE_TYPE Saliva CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Samples were collected from both the healthy subjects (Control) and subjects TR:TREATMENT_SUMMARY living with HIV+ under anti-retroviral therapy (PLWH) in 50 ml sterile TR:TREATMENT_SUMMARY centrifuge tubes and immediately stored at −80°C. 100 μl frozen aliquots of TR:TREATMENT_SUMMARY human saliva samples were processed for metabolite extraction liquid TR:TREATMENT_SUMMARY chromatography-mass spectrometry (LC-MS) analysis commercially by Creative TR:TREATMENT_SUMMARY Proteomics. TR:TREATMENT_PROTOCOL_FILENAME Treatment_protocol.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100 μl of saliva samples were thawed, transferred to new tubes, extracted with SP:SAMPLEPREP_SUMMARY 200 μl of 80% methanol, and vortexed for 30 seconds. Then the samples were kept SP:SAMPLEPREP_SUMMARY at -40 °C for 1 hour, vortexed for 30 s, and centrifuged at 12000 rpm, 4 °C SP:SAMPLEPREP_SUMMARY for 15 minutes. Finally, 200 μl of supernatant and 5 μl of SP:SAMPLEPREP_SUMMARY DL-o-Chlorophenylalanine (1 mg/ml) were transferred to the vial for LC-MS SP:SAMPLEPREP_SUMMARY analysis. Quality control (QC) samples were used to evaluate the methodology. SP:SAMPLEPREP_SUMMARY The same amount of extract was obtained from each sample and mixed with QC SP:SAMPLEPREP_SUMMARY samples. The QC sample was prepared using the same sample preparation procedure. SP:SAMPLEPREP_SUMMARY Instrumental setup Separation was performed by Ultimate 3000LC combined with Q SP:SAMPLEPREP_SUMMARY Exactive MS (Thermo) and screened with ESI-MS (targeted MS/MS mode). The LC SP:SAMPLEPREP_SUMMARY system is comprised of an ACQUITY UPLC HSS T3 (100 × 2.1mm 1.8 μm) with SP:SAMPLEPREP_SUMMARY Ultimate 3000LC. The mobile phase was composed of solvent A (0.05% formic SP:SAMPLEPREP_SUMMARY acid-water) and solvent B (acetonitrile) with a gradient elution (0-1.0 min, 95% SP:SAMPLEPREP_SUMMARY A; 1.0-12.0 min,95%-5% A; 12.0-13.5 min,5% A; 13.5-13.6 min, 5%-95% A; 13.6-16 SP:SAMPLEPREP_SUMMARY min, 95% A). The flow rate of the mobile phase was 0.3 ml/min. The column SP:SAMPLEPREP_SUMMARY temperature was maintained at 40 °C, and the sample manager temperature is set SP:SAMPLEPREP_SUMMARY at 4 °C. Mass spectrometry parameters in ESI+ and ESI- mode are listed as SP:SAMPLEPREP_SUMMARY follows: ESI+: Heater Temp 300 °C; Sheath Gas Flow rate, 45 arb; Aux Gas Flow SP:SAMPLEPREP_SUMMARY Rate, 15 arb; Sweep Gas Flow Rate, 1 arb; spray voltage, 3.0 kV; Capillary Temp, SP:SAMPLEPREP_SUMMARY 350 °C; S-Lens RF Level, 30%. ESI-: Heater Temp 300 °C, Sheath Gas Flow rate, SP:SAMPLEPREP_SUMMARY 45 arb; Aux Gas Flow Rate, 15arb; Sweep Gas Flow Rate, 1 arb; spray voltage, 3.2 SP:SAMPLEPREP_SUMMARY kV; Capillary Temp,350 °C; S-Lens RF Level, 60%. Bioinformatic data analysis SP:SAMPLEPREP_SUMMARY included multivariate statistical analysis, single variable analysis, cluster SP:SAMPLEPREP_SUMMARY analysis, and correlation network of differential metabolites. Statistically SP:SAMPLEPREP_SUMMARY significant metabolites (FC >1.5) were integrated with differentially expressed SP:SAMPLEPREP_SUMMARY genes obtained from the RNAseq data and the combined data was visualized with SP:SAMPLEPREP_SUMMARY Metaboanalyst (https://www.metaboanalyst.ca/) and Cytoscape v3.8 via Metscape SP:SAMPLEPREP_SUMMARY v3.1 plugin (https://cytoscape.org/). SP:SAMPLEPREP_PROTOCOL_FILENAME Sample_preparation.pdf SP:PROCESSING_STORAGE_CONDITIONS Described in summary SP:EXTRACT_STORAGE Described in summary #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um) CH:FLOW_GRADIENT (0-1.0 min, 95% A; 1.0-12.0 min,95%-5% A; 12.0-13.5 min,5% A; 13.5-13.6 min, 5%- CH:FLOW_GRADIENT 629 95% A; 13.6-16 min, 95% A CH:FLOW_RATE .3 ml/min CH:COLUMN_TEMPERATURE 40 CH:METHODS_FILENAME Chromatography_meta_data_queriesCP.pdf CH:SOLVENT_A .05% formic acid in water CH:SOLVENT_B Acetonitrile CH:INJECTION_TEMPERATURE 4 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Creative Proteomics AN:ANALYSIS_PROTOCOL_FILE MS_Metadata.docx #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Metabolomics was performed by Creative Proteomics. Gingival cells enriched in MS:MS_COMMENTS immune cells were prepared by removing epithelial cells based on gradient MS:MS_COMMENTS centrifugation. HOIL samples from three control individuals were pooled and MS:MS_COMMENTS compared with three independent HIV+ individuals. Separation was performed by MS:MS_COMMENTS Ultimate 3000LC combined with Q Exactive MS (Thermo) and screened with ESI-MS MS:MS_COMMENTS (targeted MS/MS mode). The software we used for metabolites identification is MS:MS_COMMENTS Compound Discoverer 3.1 SP1. For metabolites identification, the raw data are MS:MS_COMMENTS acquired and aligned using the Compound Discover based on the m/z value and the MS:MS_COMMENTS retention time of the ion signals. CD software offers a fully integrated suite MS:MS_COMMENTS of advanced software tools for known-parent and unknown data processing and MS:MS_COMMENTS interpretation. It is used for the initial metabolites identification. We also MS:MS_COMMENTS use mzMine2 software (with parameters of m/z tolerance=0.1 m/z ) for the online MS:MS_COMMENTS database search based on the MS1 and MS2 spectra acquired. The database used is MS:MS_COMMENTS HMDB. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS area MS_METABOLITE_DATA_START Samples A1a A1b A1c A1d A1e A1f A2a A2b A2c A2d A2e A2f A3a A3b A3c A3d A3e A3f A3g A3h A3i A3j A3k A3l A3m A3n B1a B1b B1c B1d B1e B1f B2a B2b B2c B2d B2e B2f B3a B3aa B3b B3bb B3c B3d B3e B3f B3g B3h B3i B3j B3k B3l B3m B3n B3o B3p B3q B3r B3s B3t B3u B3v B3w B3x B3y B3z Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Treatment:PLWH Methyl acetate 154.5161015 270.8535597 382.1146359 308.4939138 446.6498722 197.7185293 499.0621992 224.9135985 658.704838 95.11606478 316.5547722 199.4996157 548.6457415 713.0532548 227.9545291 156.5365099 238.3606348 93.7184172 653.1445963 310.9112373 157.4186356 93.98684721 54.76780421 59.01856604 86.85020045 116.9966162 278.119557 340.3710833 1006.494155 144.1490648 699.9896313 204.4710349 240.3454975 185.3405023 68.76703342 37.20719025 252.7552917 42.02910812 108.2719898 55.324106 129.879623 165.8025615 98.76919564 175.8383959 133.3442819 51.26062385 193.1884577 296.1061599 692.0232698 219.785651 532.4458144 195.1343502 352.6529845 92.19503843 229.9102259 231.2620735 379.948301 256.0195935 178.4089662 114.4327371 968.1533504 298.3247296 432.40272 461.4030921 129.5902014 42.77633301 Pyruvic acid 6401.569186 1786.680334 2169.725653 6198.125665 3861.131201 5109.000913 1606.892546 2910.525792 2848.478747 1968.606026 1350.599048 1832.077881 2098.4488 2217.652253 4386.066345 2495.397329 1618.525642 846.0779233 2940.831266 2327.765542 2232.13183 579.4244666 798.2289572 809.0425715 1169.529086 2911.463364 2239.905231 3326.180205 10260.09684 816.7828757 2735.908213 3380.203943 3120.480724 2705.095288 138.0169044 266.7861321 559.906475 221.8555676 1329.546444 1078.243236 2683.744328 616.7188368 626.2440066 1088.518809 712.7532423 477.1117733 1460.081129 5488.192291 4481.956034 913.0791863 594.7571135 2616.142933 2102.316616 1136.214243 3709.728499 51.70653811 803.448181 5474.839284 742.1842645 2219.616403 16823.22141 7366.168562 3613.776246 3917.150646 2418.083585 562.1371178 L-Lactic acid 7501.613123 7212.249727 7112.459169 15630.05382 12487.25621 5516.504964 934.8039063 397.0778719 8394.949897 1888.800823 1169.58965 741.2811171 7379.573213 3556.805847 6103.639498 3315.708063 3456.325528 2336.632724 8908.086873 10184.55487 1270.434973 1229.346626 729.9134739 1041.068811 1109.740015 434.9665495 3832.074017 4448.018287 33129.13345 2332.323184 1770.387634 1788.549148 5407.516277 5095.403055 1311.807252 1355.198402 6859.836804 479.8882459 3078.725948 1349.254829 4803.642828 3346.690046 3340.446317 4929.856317 2719.312055 1042.79697 3450.397396 4097.782117 7287.30131 2531.419974 6802.052037 3067.135584 2308.962418 2070.510517 1973.862981 1592.182614 2635.534492 6948.974267 2554.648438 2339.530587 27093.76642 3103.907388 7263.537461 2123.299725 2534.432959 1532.404639 Sulfate 3541.017011 18032.05351 2929.68163 3997.512005 4375.15088 3746.539177 3768.305361 5034.899824 4516.62342 2444.380315 3593.489983 3896.871076 2030.677109 3287.90629 3154.06949 1772.281983 3821.567328 2702.82222 3859.099513 2501.126355 3455.519576 2168.099885 4521.217706 1164.611966 2146.147372 2729.598625 2934.375732 4025.137983 3291.220025 5290.000401 4284.476882 4193.049351 5526.731667 4247.977118 3998.453803 3639.17238 4311.079874 5394.226726 5182.322636 3587.525675 4645.588985 3326.032485 4426.301586 2643.529378 2254.904517 2385.597321 2883.910876 4022.510987 8109.45408 3523.465954 3230.031486 3800.319446 2443.221846 1772.011269 2443.838694 2371.216613 3752.084464 2648.228142 2689.125111 2553.944298 8503.63978 2361.687174 6445.054763 3413.915025 3035.712786 2965.48602 Phosphate 9658.926226 13903.19435 45.73605258 7506.766432 4734.26331 32288.70061 10.74897682 19.82360097 25.97115761 6.665544319 7.253538598 59.8999069 12.67834053 76.15806131 20970.70993 565.2142079 12725.25247 11.65139329 38.10890781 23.55098345 35.68650139 25.06908496 14.00169467 1.924946114 26.83083726 14.60071757 5868.708752 12642.28307 25046.17629 26.16837005 32.75531306 2490.53496 87.40124296 37.85154284 28.3282381 93.03186695 69.14886405 36.9277538 892.0206367 12.38950317 933.3433069 66.219616 2104.276091 15.44470848 38.82059105 4.511925404 37.87147072 12806.65703 2917.96712 113.7712546 59.620975 23.26346852 9.47173701 13.05178673 68.88781523 7.702798119 51.0126434 6041.080482 16.01323589 7.888027703 11251.59576 19092.58568 13982.01671 8749.003001 86.05567519 4.418755649 2-Ketobutyric acid 317.6818072 51.21820621 65.01801463 349.0849669 38.36118866 126.4080069 71.79538812 93.49802768 37.2162015 15.84994632 64.02547316 69.58009644 4.400195081 83.09268556 178.229807 87.83309594 165.5152497 6.017876178 61.44116966 173.2029604 4.541951632 36.48729009 99.98372489 4.313729987 5.867867912 6.005100037 78.17171251 113.5056948 230.6163374 88.49447588 20.19579439 32.1709063 40.46448204 16.06040555 44.03612799 36.11723893 73.8255491 56.13978707 121.2601932 56.51132185 96.82619824 50.73418501 92.25042522 10.77478381 11.50811343 67.04155193 21.90403343 54.04943072 250.4371388 15.52004788 66.43554294 26.2504674 16.07966997 5.835874966 45.3648893 19.775665 98.1420769 108.1950834 62.04446316 55.82976664 72.77737824 453.2675535 50.60720205 46.38038413 91.33150963 43.86979 3-Hydroxybutyric acid 340.2852817 277.915891 656.4859763 549.4499955 243.1951111 469.7090996 168.2790821 474.5611465 152.242904 114.3925708 166.8145039 551.2347721 82.60256914 251.6737567 342.0414019 247.0344083 364.5799987 645.0418842 460.8403387 467.0933663 318.2165441 337.4018698 110.5652826 87.31880945 375.1965118 329.3888107 255.4312535 752.3513034 1798.651063 247.2083933 573.4709934 353.1750233 468.1348069 860.8935677 92.39387699 152.0744876 420.4474219 52.04462165 378.4331205 148.075523 406.0810988 421.5590337 379.489868 842.1467495 1022.581801 225.8701463 494.523333 695.2103644 567.074607 371.8883931 544.0243147 621.3977196 438.3459044 257.4495706 438.6418495 499.2253597 361.8718406 157.0302015 796.6846394 385.1620895 546.3826819 708.3044813 392.4279707 273.2070856 240.3542308 250.8021011 L-Serine 181.7715628 189.4113284 19.88726596 166.2559041 137.7734922 160.3508893 29.78168878 69.5007824 180.7735878 20.27290465 34.71341251 20.37699602 53.28288655 156.9933358 174.0031863 87.19517424 151.2497441 49.39242493 150.3687724 41.5342949 20.99080931 17.69282902 85.02980983 6.542967018 21.80888711 24.92843528 127.1533608 431.0461863 203.6524295 12.4578477 56.34248483 323.5203791 293.880356 55.97413351 15.77183339 88.40217868 15.40109698 13.93048419 121.843252 21.55407308 103.7271903 45.06617667 106.4610642 17.38542267 35.87938956 17.08876386 35.12625761 385.3423574 415.7959002 17.74273237 14.34326495 51.39786196 28.54052873 29.91990159 37.22862239 10.62791032 13.49822854 104.3666137 37.20769676 17.86516879 459.1454268 403.2040913 366.0909815 543.926686 23.70849578 16.44962769 Glyceric acid 1831.17756 631.3914419 2083.58083 2895.10785 3042.309372 2114.585761 259.7933037 173.1844295 1541.690294 1705.536387 34.27260765 224.2125097 1912.775044 1410.92382 1765.222108 1026.17986 921.0570525 728.4842025 1860.243534 2086.4026 138.1031093 280.3958488 618.0114234 801.4611246 847.450543 196.2562056 406.034284 389.2427625 6051.842817 644.4565709 1185.736051 1248.7812 1451.619886 2603.069446 122.9638572 110.2000143 331.8272587 170.7363402 2240.348626 121.3884975 2777.47706 111.9907719 477.5459673 1017.286038 705.2034576 410.9019299 1049.707974 1716.57057 1897.404613 911.1829879 422.6201862 2093.822567 1481.607807 798.2731015 3688.932115 63.15846079 530.4529551 4182.471177 751.8404008 1112.034921 13904.74721 2884.510139 1222.71752 1441.39585 1445.745326 138.101001 p-Cresol 15.29432125 2.161103852 9.820449089 4.520586033 4.33213646 30.07295443 276.9615286 28.52669072 17.29112825 3.446108364 164.0520964 4.667567438 9.857397261 1.056850366 13.98140176 20.43796614 32.94851802 47.89195194 19.80283899 7.443822568 151.347437 16.70495808 4.552243439 17.52748832 15.29517863 81.57839883 9.104615531 43.53297423 10.31424382 3.111721245 21.98953813 10.94235955 2.127369814 5.933884512 14.60540404 3.44138197 6.871904116 0.965581674 1.633964129 14.15638388 1.493842373 34.41222149 2.172976359 4.339427416 7.853025447 56.64664148 65.31672434 39.23687063 48.65095346 29.94189537 25.30623535 43.94914236 84.64304758 9.879851275 63.21106495 305.9551235 7.945247287 5.455890379 457.0256623 19.49109294 17.49866328 112.5903837 3.76597051 10.8877506 48.92320331 19.09050957 Pyrocatechol 16.19838822 33.91611739 15.05476144 47.62131656 24.5272543 23.48236407 20.86637134 23.90037174 23.0205407 12.87202498 18.17444158 21.29272928 14.64107367 20.86094346 16.69404738 9.046996797 17.04264086 1.411138691 20.75724811 45.45984259 17.86499374 14.58763084 27.81434815 7.964328543 12.33976798 20.3047717 2.320082539 26.24819326 116.6748125 25.25834954 24.16182553 22.66084697 37.0894755 1.89519822 23.44664019 23.03932061 23.29808107 9.688852385 26.56589012 23.77989574 1.994231676 21.67846817 29.33808345 14.8434963 16.46531888 16.38928797 15.28687436 26.66044246 20.47681626 19.12205384 19.30824886 23.88027801 18.33633329 13.19154815 13.5953923 18.80945693 23.45626826 18.36451363 21.77149905 18.51513419 2.316786577 15.577322 1.643376786 20.20883071 18.92324738 15.38077654 Uracil 307.3962626 10.91519332 51.30166439 13.14473044 7.711834826 102.1443636 7.549871566 15.69482875 8.875972796 10.53714795 51.06916087 8.39735235 19.19066861 32.48002936 129.3521729 180.7860538 65.2073891 44.15233119 40.38930304 10.47052817 8.687751297 3.776254465 13.81018225 10.28977836 6.958551401 7.550155219 81.92268037 50.12284956 82.47106284 13.03366768 34.45106296 26.86119908 25.27778048 123.3055645 7.710373854 6.109159282 27.2543589 11.0116413 49.0049466 8.543008807 103.2742596 9.121771691 76.976711 130.0423759 88.37526738 4.278594958 58.70775323 45.85052815 57.94163291 43.82232232 16.99311399 200.1529473 67.11624848 18.77346558 54.7899486 116.4024158 24.92462797 190.0009868 154.7001859 21.79871135 56.44498893 856.9743308 286.2110157 236.8075489 5.618994811 4.738824164 Cadmium 119.3152979 243.1154059 295.3813959 73.49508204 749.5808057 160.2752799 150.9298554 256.8695367 273.5017532 200.249146 498.1650022 179.4112648 136.2646073 168.4541741 139.8456021 101.6655056 189.0977704 227.3614608 373.6994985 139.4824631 300.3341827 191.9607856 168.4928549 33.67358926 326.7486657 315.4294755 183.0852925 270.8083901 130.9081916 555.0457282 230.5415811 106.0997829 245.3706616 711.5174194 263.1263775 125.5866843 329.7573186 31.39559764 567.6751545 497.748883 639.0737408 714.7824098 368.2968187 211.7978662 213.5259664 273.5122333 263.959238 458.7189881 438.2442487 180.0763465 367.560119 274.0005528 276.2961229 50.66309 231.1338376 180.0287913 381.3567746 106.2280038 344.995842 259.1429962 183.342306 116.4428929 144.9350478 219.9011371 318.3711767 341.6766933 L-Proline 214.0427173 119.8900327 30.05606611 35.27907971 36.96646553 145.3382955 162.3877388 66.61449619 86.76616457 43.03802482 170.5640883 132.1153652 43.26177062 41.02599951 168.6962546 109.3622657 150.8260482 45.75177605 73.52959592 44.42604154 181.1135786 65.43250184 72.55883179 12.69773902 83.71277392 75.47591861 94.84527158 131.0211638 104.8700744 55.27563685 207.8735297 72.35982649 273.3091862 39.97887151 22.74178418 24.75699318 59.81267567 18.04278847 33.76917379 106.4750109 42.51914421 111.1468254 46.97820505 38.68702576 47.83288195 30.58936341 90.74059527 118.1820407 167.8522024 30.94888959 84.48933184 72.39700362 65.96795122 42.71994076 61.80198975 35.27573019 168.0772126 162.5812785 52.33918895 68.72983445 90.81419315 161.6242466 122.0115222 362.7528593 75.31016225 55.86176528 Fumaric acid 303.4374732 108.8500704 17.46343697 353.6553692 44.49754646 207.4176964 22.87649223 35.4758816 83.07989491 36.32700545 51.97573058 22.75909251 51.47389158 53.98948228 243.8355783 114.7458484 63.22721337 19.48480528 86.38801923 109.5350467 17.47639933 9.476520711 20.77687965 1.900419363 13.98503399 28.92841492 126.0048427 122.41354 826.5284986 16.85305619 46.09055362 122.1057128 148.7745927 44.08950736 13.32633369 21.02088579 36.12881308 16.24905318 45.46397618 22.4217769 38.40747674 20.40973843 47.73419578 33.07124512 22.67988854 4.782638071 17.79484214 238.4298624 117.5974441 25.7822521 9.45980807 48.0259452 23.01155636 18.8874421 30.58883856 11.84146794 22.27784566 80.39135089 25.85853323 22.69198011 591.0253837 336.4966108 160.498739 117.2375945 15.45265134 17.9681787 Methylacetoacetic acid 163.572498 232.5741431 143.5831786 207.9010557 217.7347124 214.6577508 218.6766205 117.2971795 243.6222302 129.2009634 112.6628629 106.9023485 101.3475264 140.336313 180.6313473 125.152643 413.9093603 267.0303174 302.0280561 226.5407727 238.5312792 134.3182882 41.18021643 99.01896831 175.3516167 264.4661737 89.8464494 62.30031769 248.1101781 174.0801822 332.1454595 88.75293531 205.036148 477.587787 10.5500577 51.72633254 223.1570533 37.14991604 352.3531653 11.94607781 218.5209221 76.29484942 167.5452777 373.6835013 468.9714221 257.168739 232.1026915 200.2468669 470.1437087 283.134188 229.0982222 352.691586 190.1280005 86.41359161 199.8780815 114.6981576 428.8342616 134.7548639 518.6771279 139.947067 143.7786421 645.6401553 162.6003009 126.7120748 274.2618464 119.3594748 5-Aminopentanoic acid 91.77038087 46.44983271 58.7904576 15.45410524 13.30435089 266.8206321 124.6248294 57.85805319 29.76003909 28.26075052 46.88774917 21.41484281 43.26697085 24.46694068 161.260203 81.06650787 89.27497301 42.25791668 42.27734221 16.8483111 169.1345832 82.49144412 41.93983577 3.215834662 30.02381015 53.05042313 96.68198874 105.8938458 98.81281332 13.07375546 73.28753068 46.81438027 46.67915535 33.03222391 13.53598535 6.216911198 6.2416449 6.499877915 20.38596692 32.55484773 32.10716929 39.92793018 30.47100271 24.70062765 25.25957722 21.73775923 55.96265001 79.81584196 264.1526232 16.20525757 34.40270109 49.59857111 33.16846766 18.49127506 65.534148 7.751144298 9.778252845 88.37681369 90.91221115 42.96069302 45.28013008 510.6401338 76.64623873 72.62547217 65.06748506 19.92328041 Succinic acid 1621.834125 1943.00372 1611.965035 8616.936307 6011.597751 3743.886158 101.2112437 1143.930945 2162.249843 251.0744692 37.24018115 1253.025389 915.3809291 912.6349752 3224.933814 1124.856517 1702.515178 674.9816975 2310.375634 5216.489664 459.0500663 247.6490267 102.4369052 30.4886142 103.9291608 882.3585369 1804.046704 1567.916594 3444.39396 150.2618661 6350.338729 4799.100773 1262.548094 1028.478608 808.6261983 500.8591287 2916.378256 421.9261027 644.9996027 512.414073 690.7864632 387.17632 882.3864882 680.7882781 351.4582347 153.6648638 210.8519413 1463.285391 1329.490769 282.0904785 157.0216877 172.142254 101.3450676 454.2364774 157.6148838 721.7832943 158.2752424 520.3003244 996.5413456 562.1117812 2155.407643 5089.682851 3004.388124 813.2079981 334.9022365 373.4972706 2-Hydroxyvaleric acid 339.6503293 134.4434722 643.7622198 398.084436 306.6199672 901.3742032 860.4360085 321.2555845 431.3894263 87.32268858 392.4732173 201.4189524 397.8358975 255.0045906 2076.818744 190.4620715 216.2134017 426.718563 532.7159547 574.4067263 1337.240047 961.6930501 27.32939526 217.3101216 325.4934371 325.6692169 248.7302641 237.5502496 179.7071462 224.5695843 922.9584641 359.3183461 173.3467565 167.9297332 77.73376563 26.22513701 260.1662201 44.17962923 56.15435606 260.5581345 99.88550884 250.5047944 53.36945844 218.5497142 302.4588048 453.0558814 264.9902294 225.4377618 113.788071 324.1769782 945.4353279 356.5179826 321.748531 170.9054227 777.4383879 730.6165781 281.0913866 205.167263 1161.330713 693.491511 785.9012742 2468.043306 675.9724265 677.1613782 410.7814749 286.4871578 Acetophenone 725.6039497 617.8806498 3008.367773 703.4646703 1758.371724 2345.067698 1603.820301 1155.268154 583.343776 249.0547645 1391.642605 1154.599018 813.3070582 561.9311358 2071.549112 426.1006259 331.4602452 752.6647383 722.9288162 760.6097944 8705.343724 3026.205541 115.3874535 1888.755018 572.8164899 2304.365346 414.274048 449.7179335 2067.413137 716.7413043 1919.10573 967.2546878 644.9195541 378.9578358 659.8514229 112.7850373 622.7713945 233.5219505 129.5856279 1280.086669 163.6908389 979.6470155 138.1364123 365.6429697 325.2798703 862.2678659 919.366852 450.1843633 596.3871717 1052.691597 1911.8042 1126.839761 1135.574892 569.4815601 1277.045076 1947.450314 1074.662974 1264.245913 2664.764381 4769.57236 1721.142789 4554.000359 1891.360143 2892.192182 2403.889097 1268.349671 Benzoic acid 62.24565032 132.9838714 49.69298064 722.5170191 149.1923854 169.196676 191.0631187 216.3752958 345.1921983 50.68196868 85.39695583 59.13165901 819.6237266 59.70039514 83.83240918 110.679196 44.7940001 136.0475035 446.6462607 824.3738849 106.3920666 80.98723806 100.3694344 22.81319781 121.0955602 200.6285078 991.8643337 61.31169163 135.7979601 96.77950444 102.0643934 85.6238518 60.1071102 219.2069996 105.8589168 74.24236084 81.84236556 53.29841816 169.7443212 335.7566043 156.6810754 82.9500788 105.0084759 211.3196208 295.0325791 60.21908732 79.83431155 92.03846352 36.99650889 142.2301193 39.81829057 196.4177507 49.60579251 220.7249843 62.57974193 335.2184632 74.98207545 31.76567968 638.9129961 56.8234498 519.6803077 72.71835818 93.24306902 55.00203241 82.66603585 55.90084551 Nicotinic acid 30.52947589 26.11928286 12.38917835 2.31766398 15.77598846 40.65496759 103.4680461 20.4368855 4.177113869 17.06155795 102.4198495 11.32159757 26.29845675 34.04882468 41.55446067 23.03303014 17.22158629 13.44201127 4.9018472 6.14552023 195.1393944 79.34811032 13.27718649 5.553707246 15.30240742 5.138146716 27.64720953 58.7356919 40.37305948 25.49433433 67.66078068 3.393784519 15.25737446 25.90100372 18.72879737 6.645905534 20.99476709 6.837235559 19.17365623 20.1312181 12.33407765 31.02580306 19.3007787 17.15050194 17.37730962 7.69760746 79.82958336 47.02677556 94.6151903 24.58112556 11.93486751 94.8894758 37.56651328 10.12119317 46.96373521 23.6991716 12.17786943 19.08998724 15.72333784 34.64548782 20.57820609 78.12898613 10.1966746 8.882427263 7.887973174 12.66188463 Taurine 1478.433644 1347.94929 1039.815698 605.4097876 1398.220634 3433.854598 1951.673366 1202.774528 1202.333281 1018.003751 2922.978772 505.6045031 620.5779677 516.8049245 2733.470458 768.386567 1102.875832 1072.575666 1580.998431 707.0889692 1825.170564 2027.458691 1343.103065 402.2449986 614.8872536 1155.411106 1192.225656 2506.123604 1402.98977 704.1557588 773.2142358 1755.352503 2577.45982 1182.234135 453.7665296 526.1894199 523.4906336 132.2936393 1283.425296 1108.558746 1092.805099 1698.336193 1642.633755 430.4885673 425.71057 788.9214795 942.5969682 3169.509549 3209.18833 468.5389455 766.4418058 640.9099281 724.8223639 499.9658067 2782.770741 828.7145813 610.3701564 1345.041183 1191.401599 1440.855408 1403.442055 1419.716899 811.4083956 1351.852007 1286.367482 677.2774141 Thymine 438.3717496 33.92162434 43.48574151 33.57950381 22.53063449 148.5840525 271.9071885 82.07885513 21.22227913 28.93400999 171.6735613 40.70579076 50.69832396 28.02621627 231.9568349 312.8797552 101.8523704 65.16922581 31.96654899 29.45236932 143.4563108 127.5657371 14.01861866 61.09963275 69.37032582 61.1430059 96.43083274 62.4014344 87.22078102 31.449022 59.59619297 67.67918106 25.81053862 36.98053867 26.51211953 10.30006054 10.65690674 5.470799797 21.87309773 46.06022388 14.79058302 51.90820545 11.40417577 36.86299194 31.82598061 27.98200238 103.4172137 47.33751508 97.19007322 58.17048864 83.960215 94.10983881 55.18866662 19.46134394 167.5834287 238.4555914 40.7544306 95.16283077 302.1361422 119.7523671 46.03849154 2055.639743 209.2833605 137.9985094 81.35144695 56.63091061 Dihydrothymine 111.4894112 69.10949064 32.63263668 28.77589187 29.43127769 109.8739147 341.2859043 111.1700714 75.22772276 30.81135509 99.36418913 77.46191998 52.69956839 58.63013519 88.0193762 108.0480569 35.04387803 45.27177238 91.12266068 28.99611916 164.3626094 35.32474943 63.10649955 17.20897387 36.95685232 83.55952637 89.68480057 99.94967828 63.22717961 57.611077 191.985288 223.8069012 82.93655491 45.91355428 25.95453586 25.60191135 25.77180538 24.05185054 61.52051907 95.10360699 49.42402008 80.86954293 66.84412702 30.03173872 27.91129658 21.639579 74.42319807 97.56972868 105.2180502 30.38154479 47.48601497 98.41217789 88.46471433 32.91668661 52.09271307 51.84496698 78.91963312 106.0260766 73.22725734 78.52325742 51.51059719 284.8408814 95.32069589 142.5166949 95.17333914 46.46933334 Pyroglutamic acid 1426.72927 1184.800925 217.9128054 745.6947533 850.2622349 1739.197877 1117.185557 2131.213905 1563.001799 558.2344701 690.2384288 724.6946825 569.8886867 770.0949376 1368.308909 986.3060446 882.5952502 922.6313247 1532.813835 589.726295 826.1386821 216.6862121 346.3488099 151.8840622 362.1435017 555.035271 975.3858934 1286.224322 1016.518509 429.6194424 1549.118125 1135.16394 2658.027823 669.6085407 288.0782852 245.7730939 448.2127969 96.63829054 556.0391411 1612.317077 1603.971751 1464.137463 630.3718554 585.2031989 398.4830102 686.7214887 975.9040749 1483.918515 1412.869153 346.6167108 386.8485789 699.8936839 932.6090384 456.5412821 983.1715502 286.2632082 666.9143334 874.8211028 338.7194634 886.4947478 858.6923314 907.869667 1126.658543 735.6010454 773.2029473 1061.227263 Tellurium 2.723832117 5.62753276 95.9744184 5.146550191 229.7860487 3.905307295 424.4670236 550.4898562 128.6956026 97.88300816 257.5845335 520.1105119 181.39877 221.0932287 2.733843554 1.9582852 3.635244515 61.80017789 160.659265 7.151962377 470.2295808 280.273627 5.826898661 373.0549174 271.8914962 449.5410618 2.986472256 3.389465461 3.527627799 272.2275867 336.3599806 3.271477779 5.130734555 13.25332595 458.2664608 614.1971879 479.9766767 210.7429257 2.876076187 308.8892502 3.050368411 99.20004743 2.597948874 44.16000861 33.02349997 337.7683636 302.8982805 3.621407979 3.386474306 433.0138199 452.1798832 223.7670672 281.2618651 2.779033769 120.2966213 484.2869365 378.8223718 3.30454741 232.5835431 359.141923 3.084333399 3.092409666 3.180475601 3.372499151 237.6368144 406.4250405 Citraconic acid 326.7645185 1549.365791 105.0825169 974.4755061 279.6677611 601.185005 355.9368073 499.4551857 460.3961588 372.4368043 459.9425049 274.3289257 198.6316006 302.4118913 513.231429 185.033269 419.7627526 111.5876725 403.5480416 322.948608 413.7749177 163.816834 118.0398742 16.44067063 167.4766367 437.2491379 438.1497726 1059.798809 1755.171726 125.8533256 288.4523361 844.80262 1029.635221 327.3897936 56.37807329 128.7618707 86.76310719 41.60742018 194.6596148 317.2836033 190.5481644 224.4991489 263.730804 192.0422015 96.3901727 63.31132582 198.5864518 1371.786128 760.3105705 122.8281791 105.35218 281.3345573 210.6659484 126.8364721 116.5406649 93.32734402 146.1117524 306.6677638 143.4467011 351.9948687 1074.08584 815.562396 631.7897128 592.6446816 264.3954849 177.1301117 Ketoleucine 1453.958976 790.767875 624.4007278 815.2932203 662.2326728 810.450222 1261.180173 445.1949199 575.3344136 604.4985638 306.6577918 650.1053702 678.1936317 536.7141623 1225.92446 1057.413864 1724.218159 742.4542336 742.4498804 651.7862832 1358.396317 391.6102572 128.9692548 225.1653044 392.5592873 1281.981383 716.4919153 524.6675041 3582.466456 374.9347226 878.991289 508.3793302 502.4464108 1162.855454 65.74249145 122.2177731 399.4612098 91.7475188 369.2864734 48.12806559 575.9982611 323.8393628 287.4226269 1484.870349 1699.036985 634.2300602 1225.260666 614.0085836 1851.426858 736.9537287 515.3724807 1492.591918 859.8432899 314.4875034 522.093389 523.4001623 369.0619104 932.6560172 294.3508316 152.1810316 1040.972931 5729.76022 1106.491695 1008.747438 719.8995943 375.9062785 L-Leucine 1063.910741 445.5454374 81.83247503 67.30291598 82.97590212 676.2072545 1019.553167 488.8608791 121.2398336 299.6768665 421.09142 269.7666831 402.8013734 208.8010827 946.7988402 593.8297884 758.1595298 309.419022 104.8029007 92.63556095 1045.891527 807.8787059 186.3823252 52.93262666 399.4484483 524.0208001 851.0800664 626.0022586 629.962805 31.0516526 351.2217129 219.2998628 261.815166 157.204844 16.32753617 30.94423854 35.47794109 17.59366959 76.38995074 272.2863373 103.4104191 283.4650049 75.94903484 260.7623484 381.7892356 275.2240232 724.5983575 276.5409429 796.5018157 162.3630071 218.1283981 595.8808482 269.8073556 107.7696349 597.8078861 547.4227238 82.22979024 392.1153025 669.1771864 459.8897695 313.5850229 3314.525607 1093.191586 776.1151396 355.2016249 226.7255941 Glutaric acid 212.4473182 308.9326159 181.1847373 219.1783565 254.0108098 55.54483024 59.36808423 5.48113803 248.2672093 135.1975225 190.2508748 205.5634223 117.0204659 189.0297366 187.8992894 29.57306274 164.7964022 121.1723388 16.11527566 157.0451515 155.0455887 14.77842815 236.0061919 6.504407339 123.199042 187.0230659 195.3182156 41.63171644 106.3721591 257.3932459 205.1775657 200.1310178 311.585754 23.94414106 212.609679 195.301483 18.47765129 93.89016894 246.553701 178.3379642 238.0686781 195.8698546 259.8851274 132.2593169 120.3403923 132.3667002 152.2329876 26.3903657 190.3112546 164.1934775 150.1912555 182.7285781 13.41286222 8.70205669 104.2592158 578.7969338 194.0494029 112.5533028 609.3105565 22.82702472 195.7983351 55.32970811 9.289180361 3.249957817 142.3811164 14.56532297 6-Hydroxyhexanoic acid 1062.278635 2519.999697 2009.064197 1147.838337 1428.383046 3594.64814 11150.67661 3119.84755 1233.865866 486.4069705 4539.262621 1937.368854 1401.165345 1282.85558 4549.782559 672.8179273 1281.855313 1677.525909 1832.495061 1206.554348 8251.479063 5852.325672 381.841991 1923.817371 1163.728537 4479.651756 911.3483223 1329.943222 3919.4373 1037.379005 4412.210361 1846.337531 1142.574984 926.5532293 527.2002428 213.7149463 1192.837671 285.4068146 418.3923871 2350.251933 481.5812247 3015.620334 492.7847323 987.4519335 889.8054321 1959.058502 2419.190315 1183.727032 2489.993203 1964.608803 2657.803376 2764.171359 2084.901954 740.494361 2986.761668 3597.978768 1559.590826 1035.458002 5237.194513 8346.014429 3617.231494 8468.172006 3083.844974 3355.893446 4922.183098 2647.397903 Ornithine 664.0826384 208.9478283 45.37061969 42.90652864 73.77565142 364.5173943 102.8909224 103.1416043 83.15122007 260.7555318 75.99379138 122.9701458 125.522982 93.60116821 514.244132 343.712351 257.5414413 108.0716587 128.1417208 39.04557513 153.6995987 62.97854583 210.4951291 22.70199615 89.6992667 145.9604326 264.2571086 425.1238162 101.9640469 43.62430796 138.9572311 396.1897426 131.2088261 145.3924211 10.63267013 41.76079772 16.06839631 7.18100248 143.7302534 124.6171761 123.6082711 179.744096 199.546578 36.82357295 83.29234316 83.854031 185.2181548 253.2149103 442.451323 31.51420953 109.1779953 87.77574673 118.3422453 62.04643699 59.06648762 26.77802913 55.09004274 173.7826768 34.42069049 152.7870689 260.4565151 914.4577758 281.451803 575.9373678 139.6315433 103.5543248 L-Aspartic acid 546.978812 536.0609805 134.6687741 230.0752394 128.7200493 548.9887632 58.60389414 74.43075845 320.2527957 51.61013261 36.95768793 182.2411441 21.70509167 81.17867565 958.9214303 666.210361 531.8708915 80.4275498 183.7429826 28.56493777 19.69290031 7.248977984 305.4102464 5.748257127 34.77874528 146.4526058 1001.345657 1429.80081 512.0129458 36.20450332 433.3514404 721.5133397 654.822185 141.9709002 15.10399564 54.59810367 48.6405884 14.15321643 167.6553086 98.60340842 475.801489 105.1345328 558.9617478 101.4907847 18.59113337 13.24679435 27.07843242 1369.839902 998.8096636 52.80134066 4.554163865 144.7153184 127.8260526 24.79823223 28.15123576 18.38084432 38.8869713 592.661222 18.82836669 94.71281841 984.5875888 1077.790679 1408.983702 1035.126665 85.16883214 68.88252263 L-Malic acid 3832.686759 623.0526664 53.19420186 2916.669845 256.2940525 368.7945392 20.35327442 206.9701462 786.4323951 223.4975192 44.31921603 109.9211957 111.8297641 267.1192652 860.9546263 1041.689743 379.5255203 60.57419815 626.8485674 220.2166634 43.251789 17.62798392 56.85834323 2.766264169 42.9796036 76.27146964 498.5653539 556.0459171 796.7784482 41.23920953 288.1477104 922.5980067 1063.867143 141.6672874 24.8395181 75.4255711 126.9368183 36.12190139 131.4284293 74.13914104 132.9407099 65.9652438 196.8464333 109.1533836 49.51169791 18.60558833 96.64864029 1756.070079 992.5521015 36.76452339 76.26735644 147.8352347 96.84667436 76.86292205 16.60398221 13.27191568 55.50833059 490.9907401 20.0060436 47.68512173 1523.347968 2333.643691 1135.53479 632.0672783 41.48389893 32.44895996 Adenine 33.44576482 13.6755935 10.62935664 7.808769615 5.327186748 10.3596493 21.61614232 4.478360887 9.791113063 57.68862868 3.008498555 6.355409605 20.85516792 57.2658832 12.00041048 10.88474425 11.91433409 18.42678872 9.251691149 7.449375104 6.420932793 2.913909719 4.343933951 38.00705447 9.768414041 10.16548802 10.18938085 36.63468433 40.27850793 32.25085463 72.64402625 29.92857867 57.43856252 71.78116458 5.485632254 13.25849792 5.19272813 7.834356135 49.87063275 5.0665603 59.3960199 42.31277287 37.15725992 97.05248488 73.95700369 16.02496319 124.4798655 30.20546223 47.9176539 110.8492039 16.80521936 229.3781609 199.517589 50.68825131 153.0219316 98.80577302 87.91818281 20.87434037 55.26429918 21.54185296 23.31990359 2.765056546 23.32040954 46.24527917 36.69111622 2.735851703 Threonic acid 1795.4483 2806.731069 796.9429602 5457.198361 2222.082073 3827.632154 142.2067261 781.4512582 1772.098772 294.6894185 167.4611897 658.048044 480.1065961 789.3397478 3194.62496 798.0390613 2188.494026 216.9274719 1357.404535 2188.193544 520.6968636 187.7221073 207.2510105 22.28484934 160.4154055 611.6461335 1738.629007 1991.870775 2729.321101 210.2864372 2033.778859 2952.482675 1720.5326 558.420588 579.8260628 568.3049287 1653.133833 200.2796082 737.364245 628.0650347 1667.702317 337.9528523 1978.595856 400.501248 201.2421772 87.07486777 120.2627099 1655.262471 1964.193003 187.0854595 104.373124 313.4042462 200.8096509 407.3928816 172.4562967 289.1597874 254.6382264 659.5605269 340.1819154 386.7862827 1706.055587 3364.240835 2299.385874 1415.600494 227.2201329 290.1954144 2-Methylbenzoic acid 135.7947228 15.34513668 80.06563587 15.631589 17.45468808 249.7433136 266.7386411 60.25732323 34.35360294 10.67584734 115.1610413 14.92864731 4.542701955 11.41950432 226.6908687 61.32817016 84.7296037 59.44800107 33.67781995 14.71383728 245.6236922 39.35556323 6.583160295 20.04572573 15.51332032 40.0218539 18.50940966 45.65633506 21.72436144 4.353946885 17.14280144 12.07707148 7.953534473 12.23956487 9.190091101 5.199655878 23.06334286 6.033237103 18.02724197 9.450739243 4.111108361 17.84262981 4.579341644 7.911978248 9.351881544 39.66787569 48.66054357 31.21397362 64.09081409 18.81944281 12.81841439 30.82872689 23.96677266 4.96153669 58.13477736 214.6631264 8.048943919 11.53839735 366.6896482 11.5200533 5.93676222 235.8917552 13.14118362 15.87620886 39.74306501 11.217678 Salicylic acid 1640.31549 187.5833054 65.77312017 84.24240386 94.74900131 330.0873014 76.59345136 97.8552299 92.17299147 49.72966493 79.52731608 76.38980432 43.08089121 71.63170492 440.5023981 37.8884213 670.4659493 58.66009424 94.0784299 55.42906062 76.61547563 55.55951746 103.1465948 24.76700906 59.15072995 78.0358634 89.42661337 101.9229908 70.35044184 17.43085711 14.64930793 108.2046111 138.4273466 78.56215742 82.00126234 82.84236756 90.24315505 35.39083243 103.6189803 73.30454323 100.6934452 79.2477374 112.7884412 48.65797317 51.62547928 51.27730845 51.71116682 107.1045069 38.43368612 73.40563608 65.14357033 100.0968503 69.25642038 43.97706118 48.37996696 63.68569331 83.97888279 294.0617323 69.97636926 58.64147159 40.71863575 51.29424258 185.2417778 1166.412862 61.84979716 59.36925507 cis,cis-Muconic acid 0.729864118 9.423884276 3.870183561 4.547415594 6.277806012 6.965484364 4.327304577 1.067703759 5.287909469 3.205939276 5.569321775 5.694725557 2.690157315 4.477213248 2.103011114 2.088191295 4.297378791 3.588658636 5.562496338 4.1038813 4.355227015 3.339954461 1.397495197 1.565118526 3.190317104 4.972291201 5.426844475 7.417541173 4.272004843 6.627248613 6.065454526 5.902537451 7.792966258 4.902044843 5.954886101 5.018243535 5.073107737 2.089963523 6.041421113 4.736302457 5.320453539 5.000250919 6.002660641 28.52529033 52.96224403 3.045541857 0.982459149 4.763520144 3.793236913 4.270810399 4.247928477 5.3233836 4.069917271 120.7039701 2.985765047 4.36238902 5.737310053 3.246940823 4.686171768 4.331592181 0.654890931 3.546625507 3.099033846 2.711012085 3.780855881 3.592656106 Oxoglutaric acid 3101.167216 29260.0989 117.0542121 6445.064373 445.6163275 2676.320623 49.327194 78.43438758 519.2391529 309.4499443 42.35565823 57.39478748 77.0664763 237.9055421 1519.683629 508.9979482 5847.847214 113.7080981 514.0857748 372.5819578 36.60306581 23.23483501 106.2528969 7.159476348 57.26934734 63.2843863 2592.906232 11704.37131 4750.022751 95.81363584 205.447113 10717.02188 3285.855557 281.7856685 14.85472813 30.11208428 69.61901022 22.70331242 237.9097061 23.08616439 218.6735784 46.21790353 309.8044959 132.9484146 88.35117774 24.42594513 86.33123025 15336.73026 7011.579152 55.94122378 9.41466578 294.8081329 106.3657463 120.2949822 55.12169323 8.245310984 73.84798351 1076.858078 21.05914095 56.03978815 3245.924984 1630.725237 4270.148711 1579.851615 70.51589994 21.41059594 Adipic acid 142.0524471 137.2904161 18.63065136 32.02950732 43.11295769 145.9362507 41.90447095 31.87567136 59.04368387 31.13950203 45.35066448 45.74105494 29.90652158 45.99552694 125.5894955 88.46031233 105.3243482 25.2118641 57.79522882 17.69575417 52.84495817 15.10882145 66.15623746 2.819165485 24.40592472 34.96596169 83.94429629 131.0918716 86.34996024 42.08661366 108.2646062 122.943298 129.7730114 42.56611235 22.20123598 29.81530203 23.03420833 4.856395478 46.35151828 36.87144931 58.4420095 37.39359112 91.59230449 23.43676506 19.96901412 8.051766724 35.10080143 75.58486854 124.2056261 27.69199079 33.8740835 80.66159388 59.85935207 23.93912791 36.82232453 45.54980515 50.98886831 51.0613595 45.79254165 39.33113188 37.31983814 221.6509969 78.72394716 83.04012902 47.735699 19.61583992 D-Glutamine 711.7093796 1325.089755 115.1046404 196.5207016 345.5766133 845.5371215 2412.486377 168.5861656 360.6216486 383.5042826 220.2555706 496.9583035 588.4640465 373.6303336 552.4293795 646.6773163 535.5783133 374.6682918 339.063022 216.2536374 708.623335 174.322812 812.9361493 18.05283647 345.7379369 457.2026815 977.9077914 1633.533506 639.6835568 289.4100293 692.4979989 607.1096996 1119.32045 741.3205075 96.83117174 151.3305 114.0451906 29.02531299 565.9351792 327.7300717 587.8761737 565.2538791 853.9689304 297.8980992 393.476935 244.117947 766.996703 1072.298585 1719.296745 268.9513522 481.7631105 933.4360533 442.7768948 214.1112057 366.3339061 328.3212885 219.5681452 486.889034 426.0504868 562.77152 726.4124621 2616.78621 1042.773181 1103.534251 822.3231007 178.7492219 L-Lysine 183.12878 74.71615691 3.776436743 25.97055207 7.141307655 148.6128037 8.228230019 11.31820113 7.607885136 3.643352801 7.432464154 8.262902175 5.087289826 7.775465506 204.7105132 101.4362763 158.7817109 15.63337051 28.54072006 36.17647879 8.900893161 7.349411532 26.06230912 4.614216685 4.93484168 8.433545501 84.60912067 213.019985 84.00435417 9.511233701 9.490521954 185.2615581 51.72131292 25.02649548 4.899922911 6.381429016 11.21033324 3.486447073 23.82137346 7.868346202 24.06252111 29.29583835 30.59433736 7.235131781 14.90530218 7.380422175 7.613460349 101.9408792 230.506094 9.444479323 6.740763015 7.026233391 6.624022053 12.92228223 17.44832322 7.49499134 9.605157036 119.4246758 9.198640609 8.42212433 149.2221739 882.5820795 219.881666 306.1563436 7.457801253 7.915732417 L-Glutamic acid 3284.574809 4250.972898 276.991147 813.5691171 839.4499838 3642.385567 1595.103672 2398.20963 2180.14531 828.2563361 798.0640423 1227.217072 919.5991426 1236.047858 2870.415815 2100.696504 1768.299119 1325.76104 2126.91155 927.8279688 1753.574614 431.7431791 1244.141894 161.4192698 671.6905411 755.300996 2149.697427 3526.563847 1582.973758 1058.895649 2808.69177 4135.096393 4747.670738 1472.239396 601.1003413 511.0975201 748.9415628 163.9760008 998.1152535 1838.120819 2385.429703 2125.739042 1753.125437 932.1941537 766.6554774 860.6261653 1921.191202 2877.43241 4077.642005 651.1824377 659.5013085 1977.363182 1683.784898 773.7608407 1474.710806 561.739869 1295.186346 2381.484011 651.8993882 1471.181427 1068.119024 3138.077411 1934.048775 2009.937389 1530.380009 1238.955241 D-a-Hydroxyglutaric acid 1333.401077 976.3468059 466.5932711 1453.878936 1224.097087 2687.810929 1682.05285 3129.067009 1228.21001 604.0251708 1696.825696 1825.438995 513.8056603 1259.251277 2474.392198 830.022072 574.9984728 282.6556871 1103.850887 491.5213808 2424.476194 448.9443681 338.9610854 61.28167034 583.2619203 3143.703475 1150.773423 2318.78439 3513.224025 375.2302482 1823.57108 1927.149319 1821.279029 507.1872177 163.2154233 356.563907 319.975989 113.0930049 360.9553344 1244.100318 341.6665797 712.5740411 628.6660653 318.8575013 143.0371113 124.2305201 675.5991026 3067.010553 2222.820992 663.9134444 203.8209852 1329.60047 1057.44663 568.1977036 277.0410689 136.4168403 456.8064597 1398.772883 191.9328103 1454.721832 2322.050775 3859.167145 1982.052244 2562.344064 1442.707089 566.0944046 Cinnamic acid 48.09420313 19.62124343 27.81670684 11.58143089 22.51591384 81.21333557 50.67263211 65.53022245 10.96351862 33.72566332 50.76019044 25.0711787 60.66265815 14.57460165 74.03208622 39.98774357 47.98196871 30.0167081 9.971724829 20.79183567 134.512705 56.22978748 11.09216659 32.48538178 49.77915633 94.65107151 72.15575572 47.42912279 48.0559049 9.968419045 42.19884071 52.19539687 17.83759742 18.88780085 3.746479418 3.412840105 1.840118045 5.873924658 6.810989519 58.74659353 9.291771857 47.41678605 6.385374127 38.52921664 26.44553388 24.5860754 62.49322488 42.3835599 107.4684228 36.14946218 30.79321537 52.2442555 47.33928945 19.70838879 49.12005796 130.4078448 23.36991949 96.21620813 142.8036574 135.1194741 48.28804155 155.39073 72.10983868 83.60578885 69.58911451 59.58830742 Mevalonic acid 42.53049907 31.11964522 59.30305394 62.74012594 32.92767902 45.10086436 155.7095349 25.54857061 126.1467646 8.759952059 49.63080121 23.45650805 121.2890064 80.20335518 70.55951853 27.98762611 67.01239123 16.83370948 138.7090634 69.85925614 79.01338171 36.8476145 9.277309415 7.286063714 22.63507207 53.39591825 23.5227154 20.4499997 384.9734015 17.34232017 155.8630516 24.32703728 25.45803179 8.459018423 11.39082083 4.450449221 82.75100466 3.105275295 3.380639285 39.61756048 6.425845994 18.84054776 6.686158773 9.272021198 8.392727909 11.32121578 15.64599414 16.34167788 66.4229933 19.16304235 187.0729998 14.25925287 23.23412544 8.945125746 34.24283576 63.84093778 33.90860213 55.06080586 63.72257363 24.9172949 514.0648799 102.0882188 106.7079005 136.5881325 27.68081084 32.80831005 L-Xylulose 464.9724039 206.7362512 89.77893573 282.9019339 66.79797637 273.7330165 40.94202318 58.93769001 69.77679366 74.61724255 338.4012961 62.73595167 155.8479592 146.0245857 230.2668333 240.1469523 230.6089693 37.4736801 69.18510116 132.7823603 44.59134307 32.83922551 58.54836227 2.104560625 97.94958856 135.8040521 84.54832021 147.0337917 370.9537652 37.38504114 66.50705707 147.9282265 191.2583801 70.43017802 16.32950715 22.59904031 33.79360665 9.917609151 37.82013241 77.45808108 54.66731213 53.35305792 55.22675743 93.83749209 26.61265347 24.79521996 51.20906119 77.06415477 127.160288 28.82719395 76.81303665 125.0822218 141.840739 26.44256269 27.55138396 34.8171175 55.60473667 180.1826864 45.50929118 62.80832632 94.59065511 508.2795568 178.1450532 143.18341 45.38759732 27.46869488 Hydrocinnamic acid 494.2925545 80.39074019 387.0917289 9.033212534 2.772016208 1151.478333 10.39776163 13.76199458 41.74663261 33.95777758 3.788055543 106.2504123 9.467410495 3.014124931 1426.668289 300.1500046 199.6378806 234.1640682 50.95862616 18.75451669 1076.213593 76.18638622 11.27396181 47.94482629 43.03883613 238.3009232 11.46315937 33.88066232 93.24920554 18.44037127 41.04245348 9.482125226 5.076364877 2.364039764 3.203737881 19.9233614 70.04343647 1.196384692 3.346750369 34.63862552 3.259845663 33.06383493 3.285023517 2.01103217 1.099996239 169.3183612 50.14652485 37.09194826 103.2033236 17.28111713 1.236182142 31.19586987 15.3600029 6.296148325 264.3807748 35.08056404 43.77861518 11.66660958 54.81459263 182.7587938 7.170035586 1215.750521 30.86447363 4.660859742 81.71314132 43.97901311 Xanthine 1927.403144 486.0044883 196.311942 182.1772813 141.6068345 484.9902496 471.2048695 52.42050327 105.4072597 435.8192041 30.8072448 40.82123553 380.0271 434.8142585 763.5591824 1125.390661 806.5910376 655.3384149 98.94555386 174.0462489 37.1479765 31.58721312 104.0484492 255.5722179 115.1582711 13.85218452 1737.63086 650.105585 584.4435935 62.16344841 292.9224469 254.0956982 925.6913277 37406.60847 211.7459952 99.14687157 58.19307371 198.9506365 21869.73503 18.66821967 25954.98509 389.6646858 17044.91939 30166.40272 32949.24632 129.6272239 1232.573592 2092.755637 886.1894191 418.0408943 346.0007466 1067.28132 521.3744228 476.9285431 914.6962214 3111.621268 111.7804393 1239.595559 1459.057326 549.2693137 420.6134278 7970.474576 877.8030622 391.5383394 164.361589 54.46875341 Arabitol 128.8130197 238.1800209 486.0380949 237.149116 453.1547164 162.1314943 506.4967192 98.26439488 657.5400851 99.8205227 321.7477037 209.4164029 601.6475492 765.579939 212.6107065 176.9859455 238.0750143 124.2195614 672.3798687 294.9696943 178.6066499 156.4256186 84.5501673 65.91940128 93.4684956 133.4633258 283.1472731 363.2882409 1008.020738 168.3853986 691.1507076 234.7182986 252.3420643 177.8832935 88.41676057 46.36965496 256.0217187 26689.48003 140.1898811 64.2576426 145.258068 176.6494678 112.0608011 215.2047705 137.2502459 57.19400481 200.010446 311.1906909 674.6705577 228.2369458 547.579748 217.3994368 363.746158 106.2642014 253.8015152 357.112925 393.0569717 249.8164548 365.7565532 123.2926234 990.1480615 256.4403144 405.7164099 461.2200274 144.4693296 52.59527763 Gentisic acid 8.212985631 19.37723304 2.6427425 128.5685921 12.93774206 16.15922609 13.75637472 15.54507073 26.93666846 2.895851922 240.1824116 19.79671923 648.6834234 911.0549244 11.54381464 20.01895083 2.331204043 3.325167031 14.96683138 121.1272306 22.66017208 29.37135547 15.26161186 1.40123555 21.28356298 114.0220669 9.984476538 12.70457398 408.6080435 18.22220526 13.67064444 5.114130856 11.24310939 11.67524109 2.529798397 8.648053155 7.970012976 3.826095725 5.95164523 7.696626882 8.625039023 10.5334889 8.488989027 20.87643095 14.24511189 4.454784027 7.219796474 15.401827 5.088008453 7.240354313 93.14000707 9.79314005 2.057831249 6.363790877 6.701650404 6.696910946 9.912561792 5.066772314 7.536244759 6.268446977 39.0984777 5.535587312 53.56090009 41.75265971 9.000807144 6.732917201 L-Histidine 241.5800952 161.3794626 42.81637188 141.5387118 140.4748117 619.9520236 261.256598 45.48117812 80.93369842 53.48960445 356.4951007 46.00627828 118.399089 52.10372112 1085.341434 135.5553095 429.6577706 111.3253085 86.58895076 140.3360699 85.13753683 59.29791741 158.5717009 18.21384129 85.02691472 384.4109901 550.4069839 1355.524704 749.8236767 45.59330231 221.9670093 1179.637229 325.6134681 139.1384769 5.170554815 12.2311509 4.649551931 9.005085152 119.9118946 215.3181907 101.6400611 282.7400004 131.3520401 70.04994348 102.6054088 44.489003 111.0180394 629.3623505 1828.51448 32.38432612 39.08770385 188.8489418 120.6427366 101.7858136 126.0810064 37.16326259 31.59677324 381.5566885 61.36119002 214.8976149 1446.610201 1232.598976 1443.205297 1731.22107 135.9222815 144.5994235 Orotic acid 22.97020116 92.69116593 86.83616065 39.51631502 52.11483686 84.01274405 9.645306508 80.85376604 91.06966664 46.93948201 83.30826055 32.16747798 33.80690167 80.76863064 59.22524407 26.90057297 43.02562297 36.39457418 147.6070065 38.9600981 27.80948469 42.46206892 22.30508235 1.154575927 18.52737938 20.08266554 86.11454941 111.3816438 89.06986828 165.9064446 122.0162401 63.28836744 53.32923397 94.97992866 128.451222 60.60504624 53.04145165 8.134861273 103.2997674 47.44837568 141.5337279 141.7519173 37.3459974 77.17357835 27.82898508 10.71434199 51.16396182 162.1083052 148.2870988 160.4323254 10.19832307 199.1318683 57.88733671 31.46574881 94.08676525 22.44064488 89.0054706 59.9741385 32.74276767 26.55510451 120.461235 74.04035833 55.26772366 122.7296655 66.92060019 26.30267684 Allantoin 77.95457778 43.26672273 149.6459831 25.30390395 1599.145214 223.1559085 61.2117031 59.20554758 74.12523105 23.93319238 64.64101556 53.52003504 68.16276997 64.03680572 108.374574 57.17113679 126.309447 120.9734644 58.26139704 38.25812226 153.318974 138.6944589 36.56857191 6.701892396 37.26991017 119.1055504 68.20800499 154.1457014 70.77387274 57.30799307 109.7900526 228.9319199 21.53079368 44.53103599 310.8121899 87.9975664 50.55141856 21.19765903 21.421106 363.3776495 26.25044448 152.6588181 38.55780379 307.1783106 461.1611325 42.09185663 96.58494948 54.28012403 96.2588438 207.6365439 48.60533435 278.1001631 605.5646746 591.3521165 329.1995837 691.7308504 152.7511018 9.692089784 970.6639065 105.6662206 38.39363352 43.9766692 32.75001514 115.54618 130.8768129 42.17865114 Pelargonic acid 3.665284707 1.069763205 5.541298146 2.834277303 1.646131669 0.372669532 21.18872019 20.93929959 33.27062802 1.59886272 13.75275104 25.45814839 24.85094617 1.931411375 0.432475684 1.22620475 1.550612413 0.805333689 1.039559859 2.075817224 11.98736566 8.410871062 1.303273911 3.382275837 2.045188017 0.434824954 5.173867618 13.00136064 0.997282938 2.110084852 30.42005237 3.079305658 5.324523827 15.67648224 4.537656717 2.310729599 14.4798612 10.07828056 0.875262223 3.445038342 2.428515714 1.219943716 0.592545894 1.872001555 3.246540216 4.051544774 2.483169962 1.689552946 1.254507699 2.986680436 36.26487262 1.499842572 12.20910481 1.43149152 0.701983145 1.899559035 16.32105949 1.936224555 12.93707206 1.85769771 1.315871671 0.315785126 1.487773189 3.873785348 1.495526649 8.866540894 3-Dehydrocarnitine 11.99863305 3.132676483 15.97885392 7.876724245 20.17764318 18.540332 70.92643326 17.20822893 13.80268894 10.46995363 49.57230055 19.99626803 50.76032775 41.98539807 11.44387277 11.92599701 18.35046849 20.15741681 7.201413136 6.688815513 57.92725115 32.90641666 25.96952375 9.088157158 13.2524949 45.11707202 41.5854904 5.649997256 20.73365851 10.18170605 159.0620836 47.10462687 12.14065807 8.261813866 13.11054707 20.89514979 5.670635399 3.714801864 28.4038486 19.70738542 26.14524471 13.77281485 3.29732895 13.39385924 7.825698408 8.781338144 14.98108762 7.579123864 22.51609563 13.90712066 37.30236956 10.26345127 11.94796964 8.690351168 74.22233679 203.8505544 20.14856978 31.77778724 197.1255946 21.22881704 24.12476134 47.69086903 43.81636926 66.83930377 17.16943482 21.77285351 Pimelic acid 6.202909415 1.719216374 0.442311846 6.694980752 0.946991258 7.533789916 10.10241504 8.465149662 6.742922617 4.822073518 81.45328304 5.145965987 4.253233778 7.006139669 6.409918102 2.970969462 1.650331307 5.064683072 11.22600276 2.782908992 0.766559596 4.874184599 7.807407858 1.80410054 2.193348996 6.947606111 5.421960496 6.8605804 97.61492039 8.321622111 6.27976858 7.662331549 19.65831074 7.999109314 7.848223897 7.196550407 8.322949916 0.466589307 11.78804768 5.569454004 4.817335373 7.256199755 6.992589377 5.78975819 5.043626758 3.915023102 5.419518658 1.767342736 5.569745227 5.601077182 4.97176057 2.174298515 5.920524872 2.630171802 3.60953671 8.65837907 6.266080359 3.394244525 12.19247179 5.70725644 6.560766632 4.349769834 11.14072883 6.956340989 1.345047482 1.601025816 Aminoadipic acid 98.14762424 90.58686023 18.1878844 24.32695291 30.16279553 92.92349674 122.7553111 62.13949288 73.07719764 35.93281199 157.6651604 122.8389538 32.79319001 35.13121786 82.37342805 67.05141974 46.85168839 40.18648923 62.00779556 43.08374445 164.915895 61.15250882 56.10664924 9.997977493 73.84862548 62.78125771 38.95973086 88.65406738 66.81191635 50.17100393 197.4294386 41.09508297 260.0834966 27.24095426 15.05634448 15.13328707 53.91488566 8.207621025 34.33105696 90.8939412 31.08205474 101.9627547 28.64115222 33.939596 32.0907035 24.13421649 81.31848486 103.6384513 116.221098 25.1252016 32.341076 56.75152597 59.80464779 34.5172062 55.90364635 28.75639764 150.6397419 63.18225903 42.14570667 62.70354054 70.96019893 26.05141676 54.97591689 125.5008636 63.92069109 50.1416993 Fucose 175.2523953 376.5215778 87.21878703 123.4673679 143.9719344 293.3575354 174.614952 281.4416176 260.3287932 90.19770157 210.3066946 197.7686597 123.7879532 187.1455185 266.568447 122.6188182 290.1920349 152.2638616 239.6817663 100.3251732 168.1773596 137.6495391 246.0016499 37.39658364 75.86532305 303.7711471 221.7155852 178.8013934 232.4973804 300.4465524 264.1342489 172.5606317 398.3882488 190.3513346 205.6034642 178.039119 200.8155479 121.3781247 278.8611622 156.9365232 241.0675297 156.8763465 272.9721504 109.7797552 75.92055687 199.3443555 182.6733508 278.5460463 127.3309667 225.346005 227.0961129 202.4181612 134.2535136 80.1342164 47.11635239 72.17905471 139.3176626 114.1769114 193.9245996 149.5619257 213.9185831 847.9049596 216.9995832 265.3693649 190.1236169 96.92755206 L-Phenylalanine 2654.45827 2319.591205 3158.229785 610.0729929 1337.117424 2467.463306 2511.719241 1857.043605 516.9476511 1117.852299 2508.329346 1446.632597 1709.764236 821.7991152 8053.885165 1408.351636 2366.106594 973.2571373 483.1928609 549.6364259 3986.983412 5361.573547 505.687481 932.9080588 1325.885509 4199.756362 2593.998 5468.355585 3289.245856 573.8012643 2937.892189 1574.846727 795.118166 1718.851984 283.1944394 179.8446124 177.9597954 309.1815666 265.4720074 2550.492521 408.4226996 2219.726823 322.2416338 2414.5163 1221.675558 2137.527693 3166.010874 3036.589255 4565.691808 1512.873746 1862.090855 2717.621757 2083.514407 828.8779627 1552.101114 5389.286695 1475.867126 4619.771591 6573.047693 5618.973462 1310.542782 6401.198741 3172.728774 2991.184069 2704.801068 5327.187529 Terephthalic acid 67.90535487 121.2942812 43.26608069 96.91685711 129.2899424 581.3199451 149.6167439 148.0731977 66.31356639 98.1991044 819.3337176 88.13947454 59.41801316 63.54136185 195.0282001 312.3157673 148.2608097 112.6126992 114.2051647 134.0773547 109.5618275 602.3966618 107.6041107 24.29641868 78.8106929 65.84382665 276.5349734 2323.714376 160.9430824 76.90014995 311.5000851 5180.724689 231.519841 136.3433483 352.4484421 5836.820537 42.9046552 38.12833139 186.7958348 196.2379311 101.2194245 212.9171643 7402.170423 67.82295143 75.2256297 33.9163586 97.09414922 16169.42523 74.4000731 166.9437762 198.6497665 121.7264765 60.45385525 51.52565508 59.9376073 310.5724062 260.2122535 55.40902284 226.2352523 293.1342433 130.9502924 35.99396863 70.84457925 48.68970126 84.31001499 104.0907023 Arabinonic acid 35.37872998 92.29698967 18.93914583 36.37788755 94.40664247 67.115162 27.15411063 37.04785068 42.70036196 11.30193242 23.30217625 28.12614389 42.28365197 62.69993557 47.78311316 14.24366532 67.00628315 22.69475208 38.19811493 37.81112717 20.15473204 22.93183311 43.31705334 15.72397125 13.85809359 36.17631257 46.10795768 64.70904342 25.17663884 44.72868035 47.17838011 39.95624025 80.8146923 36.35359506 49.12493681 43.67183311 29.22528234 11.00038075 48.46000629 69.80389022 51.94804097 35.90745208 55.18877242 29.26772251 14.78944479 22.34697895 34.70976479 55.13488736 46.67170027 218.6823997 83.13791234 45.21763257 23.49349112 14.34596134 17.43462999 27.65504059 59.04201064 31.0582732 30.00542543 20.48894521 33.47118018 24.03253721 29.08512198 31.12276397 28.15855053 25.5846786 3-Phenyllactic acid 743.3508828 1102.955586 3090.245158 720.8995379 1799.912646 2394.463251 1647.227955 1176.249027 592.3406193 255.4624666 1430.253829 1182.834523 828.2215397 576.9080539 2982.838952 434.762836 339.6554696 767.053843 735.5989039 778.964535 8920.448932 3104.777376 118.0184081 1936.412896 588.7429441 2353.117317 424.2477406 461.2502669 2080.109308 732.5109395 1977.153482 998.6317503 656.3997119 388.0754591 679.2500021 116.0419984 648.1246439 239.2935357 136.8354825 1313.347421 168.499193 999.7500941 142.0681028 374.7127971 333.0513353 879.1570549 944.2559964 460.1571665 1010.613609 1083.274466 1967.614263 1160.007814 1166.861263 585.8821414 1314.485369 2002.985739 1106.442364 1305.749831 2747.943386 4916.429194 1776.352511 4668.145771 1943.557672 2979.759998 2473.961575 1296.245279 Urate radical 1.570694349 0.506937035 1.642260312 1.598895409 1.609873039 0.418093816 1.860902811 2.272603221 2.53860635 0.425255539 1.752873668 2.044184473 0.571756258 1.660611623 1.335348655 0.872043256 1.692782171 1.595044262 1.914201496 1.862643304 1.725692689 1.072364908 2.890383677 0.563452359 1.455287855 279.6290192 1.041505466 2.387212939 1.490726727 1.913481816 1.874596782 2.184786679 2.756150563 2.084416365 2.154125609 2.373476521 2.411965632 1.140496179 3.663199035 2.304884908 2.348356877 1.107781152 1.9253346 1.499605764 0.79528913 1.630384623 1.387161974 1.936480464 1.668443877 2.102827961 1.956723845 2.456712934 1.461132115 0.993703078 1.25928289 2.18420414 2.878636474 1.202793597 1.159613521 1.116617473 2.007861666 1.262047332 1.211070121 1.575404784 1.614170506 1.945068764 Uric acid 7697.207355 9344.021302 9915.413573 8611.272587 15256.16172 13727.31633 4862.324093 12749.61241 12141.19326 6930.207342 12575.60386 11015.3984 9304.556566 12923.01471 12414.08365 4550.970548 11057.97601 9378.94837 16130.18782 8617.975217 14039.78866 12061.49425 4488.385915 2539.463701 7846.957209 10823.98538 12498.31079 16097.84632 10100.14397 14402.34157 12575.79168 11943.6937 8483.422043 15786.79447 10772.02265 9435.933191 11616.38716 2390.243358 11844.37466 11123.82627 13325.23782 17855.42256 8729.760074 12396.69327 10807.67068 10433.26173 14423.67395 20773.8115 19183.79438 13402.27242 9434.358993 14720.65016 10150.03959 5225.440855 11759.33875 16587.17034 15661.61311 5178.370981 21890.01888 9916.406085 18837.94959 9580.29979 8784.805621 12376.1669 14469.95261 11900.12206 Dehydracetic acid 2.319058227 19.98437135 18.26490428 3.527370422 3.156656018 258.6903749 23.09405112 61.3173313 266.8054504 0.879781671 0.873599324 693.4518261 210.4067847 41.2103182 863.7766564 5.7753287 574.2181949 224.8364648 5.525352471 447.8946127 1167.357924 940.2433133 45.2618416 1.843550815 153.0166174 55.98745766 63.10829682 54.465172 3.32568245 2.241844561 9.687777891 1.743959518 12.49349471 139.4327681 121.5948744 15.86226618 46.77475701 222.9884792 10.53669703 5.135697341 2.518001141 4.212410405 15.85061466 61501.64699 85210.5934 693.465241 1080.822878 28.11870069 5.7264802 119.9642607 1874.283545 17.06247727 693.1611329 63429.60945 32.84659144 37.77920225 1387.485427 1.615580403 57.77466186 742.7655609 6.568908437 8.118322758 3.711781906 787.5751597 1099.82014 33.01455593 Glycerol 3-phosphate 352.5657544 300.2304607 94.79675767 357.8749459 349.7883094 528.4567078 2.37453096 34.07755045 234.9718354 26.84347335 13.19634881 30.90323867 18.43850138 74.29496608 449.9011612 193.9026622 431.2208632 23.50863943 115.4127126 79.37025271 9.766549757 4.532888445 56.26591989 1.392497207 9.065722894 46.49005528 329.0742438 304.0341248 200.5512202 7.966241488 175.6064589 501.8569289 180.7953684 120.0310712 31.81381162 229.174301 3.494519017 8.478319724 477.3107195 10.61444961 558.1758018 5.377831912 1050.634807 59.43481094 26.39413889 10.312907 7.617569117 267.9819358 257.3650688 4.636788181 3.822059669 4.967738573 10.13997913 28.24961159 3.165826447 35.32327684 4.413704069 111.7542308 16.92865642 17.90065565 160.4400716 29.23602874 218.8427444 404.5091218 4.058870372 3.510182837 Glycylproline 356.4213086 244.1977703 288.3124283 47.93704827 121.0382577 268.9756042 699.3553451 116.3578203 116.7185246 171.1915757 293.5155497 510.2845978 286.6785434 136.028089 465.2621526 418.4522491 387.9650853 136.7860627 97.61397337 54.91812914 444.7415633 174.0637638 451.6672479 18.69921858 229.3694951 428.294464 353.4593243 340.0200948 82.40351471 55.41679132 287.6578078 160.4560986 186.5979747 158.5154468 11.40945449 31.40300222 29.79899857 16.29451732 98.15919679 793.7674433 106.7909381 306.7820054 152.5763553 87.33348805 89.02767059 166.5252224 388.442996 202.5040092 364.9954326 73.55824857 319.5404099 566.2295811 193.4190309 101.5594122 153.820272 109.6646385 131.090696 174.755807 128.7261531 326.9753489 254.3388519 1148.372907 333.1982275 208.770704 398.5743364 408.5818959 "9-Oxo-nonanoic acid " 59.76699992 130.8182611 67.38122724 167.7838918 201.1908703 83.27916016 56.9252458 118.2713551 343.2781194 38.54500054 76.98518156 58.31563619 77.45508986 135.2768089 142.629965 42.90739431 148.2401999 95.97340209 46.92714585 69.34815254 157.0717025 54.86813514 140.7013302 49.47870261 127.9411619 308.4058946 99.40905065 76.78666446 90.99888834 425.8390589 52.08420145 422.7479559 81.09281061 175.6696301 289.5251294 182.4513132 430.3843397 70.95577287 160.9944696 63.87500385 554.3229549 276.2939374 142.6707189 185.1511809 57.91566077 153.1522546 333.8850721 68.59654446 117.2934293 74.61507226 161.225566 42.61160171 282.7119525 75.98196178 218.4848073 125.2292756 187.826149 277.0973153 62.96655583 109.8299587 367.296049 145.6083951 213.8601548 135.4498254 57.07356438 61.48163366 N-Acetylleucine 18.05232652 54.40896101 30.1570541 15.54245806 54.44631467 50.20488342 284.4496098 109.2903918 19.49884512 21.39822753 161.1811812 150.0198112 138.3569434 130.066878 42.88334803 26.656466 86.7426135 55.55201682 21.58723162 18.38461553 322.372507 141.5706918 7.584945796 19.69900147 32.64923042 275.1316145 75.40884387 39.71797805 52.02780486 40.79920213 528.9247002 209.23341 35.38547756 12.53057277 64.53151766 5.892606961 5.003561711 11.17681942 3.880604411 98.2580594 4.536382038 56.77286315 4.435854666 18.50473569 18.01137083 44.32354199 46.47776829 18.31410796 34.98791125 74.18533736 178.0802073 41.81854658 39.96120043 35.63577175 159.5564978 504.643148 75.03055249 110.4057498 655.2745477 97.5206845 80.01911052 191.0215271 369.2158763 522.8596404 100.730921 97.86935517 cis-Aconitic acid 81.64439958 561.0311583 12.81557339 261.0889784 60.66754478 43.74879901 3.382574835 4.678038415 25.40936373 14.0887776 8.182200398 6.671282807 6.181229207 20.7295538 32.84347358 9.80031675 62.89724079 11.57419437 35.30940345 62.97214971 3.419014911 2.991139453 3.286231232 1.780129254 3.875552809 3.662437187 93.91778567 235.5163753 271.6966199 4.730035132 16.26829478 245.2706233 139.1103381 7.421161167 8.72711482 15.42353641 18.98189178 8.722228614 6.389402955 4.523794862 6.431781706 7.147728049 6.075435187 13.48596019 12.75005248 14.35382011 13.63861285 266.2736684 137.8436821 12.32204359 8.611292286 16.9826123 16.84390958 7.908677689 6.958133263 6.150357273 6.744796782 24.41050799 6.283973493 4.503201179 81.57001716 49.73167799 79.67981451 49.03476473 3.936150772 3.045907487 Suberic acid 182.0447588 221.2949355 103.8227253 142.8993687 155.9642337 770.9044906 169.0795588 367.8677547 221.9753985 59.40711103 187.3969725 131.0650112 76.25181488 124.9399311 359.6023667 84.86601498 277.1881617 213.8392105 123.1690689 330.6316963 130.8863931 78.98277466 154.1878284 120.9102064 103.2478233 205.9363797 240.783362 152.0950709 248.3919988 266.8745815 157.4005088 553.789728 272.5200446 258.9505308 221.5312496 197.6613113 251.0278409 269.158883 391.4493506 307.3156819 425.8255964 497.6038427 174.1713251 256.1042229 140.834664 121.1600533 176.7515986 98.54977314 351.1614203 188.7826503 195.4090433 94.52426851 222.7829443 84.5585444 194.2489638 197.7673224 190.4583242 187.6823232 213.7381199 136.9963826 205.5158413 139.226419 192.9726487 137.285751 120.9207244 265.0448032 L-Theanine 59.3094775 24.38979505 11.98862007 20.24587424 27.36360567 28.16103268 46.72603737 17.39612159 274.544956 16.25890111 60.60965622 14.25172794 10.0896171 8.349275571 49.47905834 47.03778882 34.72942507 37.2262615 359.2151224 61.06598261 116.0541785 34.06500304 23.12719125 2.9504438 17.28439492 19.60653226 21.42051955 16.13502972 15.49375377 11.88442998 55.16959622 54.75014393 11.47797547 6.315226492 8.109780686 9.456000856 17.01784403 8.836199814 16.10910088 36.79497332 6.515824204 29.28732478 26.41213245 4.692050674 3.153851642 9.856363541 63.93241792 31.41991947 36.3742958 15.81346275 24.91848985 15.82441241 56.76527001 3.901914782 39.66021732 44.84771418 19.55455726 7.166315686 64.08196868 22.13910774 20.44745273 80.8060991 8.74427995 23.59208257 24.08571343 14.56569528 L-Arginine 257.3221368 254.2665391 112.9583793 95.35757456 206.2363205 368.9967788 17.65744212 26.9814637 183.1686674 116.0687729 12.94290668 211.7250097 230.6096935 248.1521943 371.0026952 169.0305121 389.6135773 224.6717223 177.652728 141.2248823 78.21483366 72.46324224 401.6090965 4.929126914 217.9163836 181.5993896 501.2922134 704.9042571 315.0778941 53.35165692 163.3864659 324.7987702 266.2388187 401.112154 13.33623562 45.85920268 13.45868076 10.96191493 252.6792376 189.342719 268.0029808 275.8590793 447.9606511 147.0547438 313.9343937 244.6371042 420.541794 416.668795 609.0761987 54.37318239 306.6090359 199.3389198 119.4705872 69.63887799 76.83610883 64.45788107 92.84802047 176.6572815 93.58376991 76.89236901 540.1486596 464.7469678 656.1203594 299.0239121 137.5419003 83.17482151 N-Acetyl-L-aspartic acid 277.2413603 404.249614 48.71168355 440.1721289 467.4439961 407.286513 10.63189946 64.97892343 302.1831152 256.8967982 70.45040605 134.3667483 59.83551606 216.3715294 183.9975495 220.9133143 170.4689858 85.09455236 242.7347733 154.3394998 25.26116539 8.407052526 42.45100126 2.02498604 43.30313934 160.872668 237.9599908 236.291422 384.7055089 40.58650034 201.6748757 235.470937 224.0795326 112.5984018 33.57725699 17.40216883 79.06397721 13.26494002 72.32736721 122.718693 74.51422411 78.35534323 161.8418913 57.45182001 51.33744126 22.67232265 68.9248036 395.8164751 253.2693845 16.27049571 21.43605951 92.77148387 66.31826908 54.04609845 13.57832043 12.57486379 52.91684906 56.73949301 11.33815983 76.41726411 289.1717641 270.5600672 508.2033124 88.08371467 21.4261304 28.55460469 Indoleacetic acid 144.7164339 5.849101624 14.66143092 5.17901342 0.408980594 187.4330818 153.1594444 44.04286419 44.4977974 4.852095358 62.31748639 4.352034335 4.502508832 2.138908061 244.4492562 67.95994056 164.6532697 101.6262332 52.03083201 12.45074279 224.4708706 11.45172992 7.502627556 8.642610833 20.82070156 33.64862409 21.36886876 46.82316442 16.59523571 7.380306519 4.523693477 8.473689185 20.79328803 7.886552538 7.348089991 4.215542858 14.05486632 0.598120665 3.116043936 6.941761407 4.84783726 20.23444647 3.416120194 6.166689776 7.982502179 19.4206777 66.8796624 42.94264132 104.8709862 17.8305934 20.09086083 21.61331367 29.29861067 2.909852331 50.71483133 7.54094226 12.75271611 5.734776586 15.4625782 11.53976374 17.53576174 512.6077178 6.881732825 4.407581495 41.51611825 7.751401507 Citrulline 1438.209131 220.0733378 96.58047418 56.86695511 123.9884456 712.0630791 266.2527876 215.3341208 181.0498097 440.9830608 204.0401698 240.6200872 294.6385368 218.5758671 845.9996337 979.6175522 241.5521286 225.3403242 231.8931242 64.4926696 381.6652488 126.582315 278.8967934 54.83236159 161.3982342 335.5315472 355.9015317 864.6689877 153.0340005 84.64148133 369.5533322 952.097295 447.7102435 308.3144699 37.84317354 91.33828916 43.27382564 19.82635036 299.1612434 243.4682364 260.39669 294.6294431 325.1356083 113.8617179 124.4990579 178.9804605 289.5042827 441.6575215 585.5026948 69.7352555 144.9780509 144.4214803 251.7242695 94.02735165 126.1912117 35.51535303 129.1186426 322.4687597 52.65328094 329.9057563 449.8162917 1219.033701 276.1196316 602.4253611 228.9300899 180.9904685 Ascorbic acid 12.20464449 3.465843019 2.978967144 8.216114618 1.800327526 20.04337085 1.778266913 1.495914666 3.460355289 2.606828547 5.703334877 0.739199098 6.111461402 1.919471256 28.86726035 3.203286013 6.268664612 1.1093102 1.867778764 5.457558854 0.478831541 0.345086579 1.125637035 1.16975236 1.549340312 1.292867577 5.401226497 18.80903758 142.6825355 1.532077863 1.572300257 10.04773719 2.203229063 1.045574198 0.682493342 0.438751805 1.848092644 0.351818559 0.794153943 0.66232702 0.841198169 1.439418309 1.6585841 0.851380902 0.775065622 1.386627723 0.57898981 10.20894313 17.61488818 1.937030751 0.477827849 0.718887672 2.531838489 0.99591159 7.934831156 4.130245963 1.329725437 2.783286401 7.727915198 1.208550449 52.39007723 63.01258183 18.72853645 11.69924365 1.410994134 0.472650476 3-Isopropylmalic acid 11.86788631 23.06674858 48.05790397 31.45670682 17.64842046 21.8580938 10.36309847 13.30217891 42.20320547 47.41043592 3151.584441 13.42813661 117.2228242 35.9498348 25.13440092 6.579382559 31.6836941 9.657156247 74.53945342 42.31100215 12.81361013 16.16702858 11.28443079 4.101646145 30.79993579 11.60695311 10.39629799 23.08569089 85.76666022 19.40259013 40.44780029 18.99024682 21.94966944 23.42119504 16.29410034 19.36707533 17.14811323 23.2705692 17.04668041 12.06931004 17.15974528 19.06986248 13.94334554 17.41033399 17.58643752 9.041825582 19.31865302 22.3130297 57.67546714 17.16373306 87.96552474 38.58995634 23.96902106 6.417993396 6.298096369 16.41595173 24.89159538 15.8460261 22.12437289 12.34802012 17.73286906 11.35305349 28.77453221 11.25543886 22.14384426 9.109487244 Pyrophosphate 1344.427732 544.0406676 25.72668611 339.4987735 166.0944026 4498.800002 10.46051635 373.3187228 45.56035234 19.50965578 37.97685852 24.82823313 9.077671114 162.2262498 2853.811151 6.394902986 689.5033739 16.42374057 16.26570875 16.66620159 26.7018512 15.96197191 37.1698989 6.611618504 10.00904398 18.47094297 886.2235092 4138.600551 3686.126592 91.65414356 231.1075419 1961.960168 18.54520435 22.32054516 24.99195219 20.6953248 16.21866417 205.7717851 18.66029854 45.19007265 14.67667129 19.76912969 61.80345549 16.96050257 8.434143583 12.85365822 10.01357868 3655.386478 2571.891103 146.0849324 9.618996076 105.895821 22.8772612 4.805290663 9.719122306 9.537063588 63.8998906 702.9494083 8.603519491 50.09189011 3509.222518 2888.061024 1298.211929 1975.8256 16.17178538 13.07714285 Aesculetin 3.388860434 3.246881292 1.822786249 9.058052833 3.420889027 3.174936865 1.927733181 0.690746234 0.445712194 1.294491388 134.1502118 2.695445788 466.3371245 8.307885784 2.271824408 1.125214699 2.223625036 1.379826816 2.332550521 12.1292794 1.5133933 0.837886554 2.856137166 0.597670435 1.601516383 2.272886818 2.763561419 2.382895513 148.6835163 2.688517006 2.95474935 2.966561302 6.31796763 4.457553503 2.548483847 2.355749166 2.932457284 1.458380027 1.269093682 2.308505893 1.137856465 2.832992305 1.505636259 6.210883312 3.078362362 1.727385039 1.404791061 2.898870347 1.978432926 2.292229469 1.69442807 0.630992711 2.172636913 1.321802746 1.569610279 2.487465343 3.571226097 2.237320426 2.580439187 2.115885875 2.777175654 1.889288127 0.776829422 5.572456708 1.695534451 0.303350371 Hippuric acid 8.92180729 19.69781609 31.03082379 60.15149842 48.85488277 13.16616093 83.12464581 93.99584278 284.1632136 47.06713463 140.755703 92.79711154 50.91692626 61.01637958 13.4005077 8.714292657 42.68233234 24.63492705 332.2991834 103.2125969 45.72705892 610.8840999 11.65353748 19.55363954 41.9944248 288.8953589 22.97060576 111.1504983 193.028833 62.77587278 4.12837171 4.861314523 116.9448282 130.8938676 117.1230555 20.62566389 3.448494309 7.855042797 46.62089175 120.7125434 58.45227806 129.7467615 47.22341003 131.2381954 126.0303101 13.61888194 104.0180671 113.0969645 288.8985504 105.3966401 132.4428321 42.8277016 385.6983264 14.40238141 22.62814156 463.870315 133.2731034 16.24366316 544.4893221 11.52183847 211.8094332 3.758087927 13.59945412 262.8067545 62.42835653 139.6511812 Theophylline 7687.731531 3257.21297 1955.420359 31143.94789 18452.99343 3645.049927 2032.23693 1413.095469 24945.28488 2517.474648 1494.715446 3543.565317 12087.95854 16848.55647 2711.008525 5094.387013 5914.998853 7156.573393 24798.48802 37792.02505 1052.41419 1831.429176 3990.575913 415.3066351 2478.186704 5026.07838 5758.808321 5168.97321 14405.03798 2483.210002 3734.909275 7342.637628 9050.022188 5288.802175 1420.503846 2086.334312 11192.82893 449.2707556 2656.389864 1585.594185 3543.207668 2168.84966 5054.759319 10098.31446 3691.186999 5349.168676 5682.61197 1261.134924 2961.825389 2368.533772 8039.975774 4283.983176 7455.915416 2266.728794 995.8486578 2529.897352 3984.453889 783.1065156 2041.632341 974.8841514 1440.232704 4587.976671 2366.944556 1835.414465 2231.871993 1851.455688 L-Tyrosine 702.3302201 806.6865448 228.1112192 174.7651213 436.009647 683.335107 1040.191081 709.800409 184.5555622 391.1451323 1402.838847 675.0451471 488.1019949 185.2961456 968.9667768 392.4962845 713.9684892 307.6800147 188.8526783 166.9515881 1852.889138 980.2200056 419.3030577 205.5131446 643.0395527 1876.101541 931.3851389 857.3700859 371.544969 386.5215316 774.5349392 884.4097631 317.6992346 300.489363 181.2828797 75.3385636 45.32251835 56.77194095 171.8577726 1800.468784 194.8360305 1193.707288 220.885459 258.9218957 317.1415708 398.4387401 655.333153 620.554011 1108.189596 354.5873543 356.4879212 848.9947315 483.6682103 260.0364768 512.3021878 849.3809079 600.4184121 529.26167 1125.339624 1549.78735 451.7028588 1140.093065 989.4913893 2001.255484 933.4103257 1543.38038 9-Methyluric acid 4.941939198 55.43707968 20.37422555 8.346975344 216.1301024 5.793507746 134.9214324 323.6986419 12.03263925 178.9382965 439.2275858 39.60394532 82.90113882 88.84495154 6.782959427 8.557409003 2.720497911 2.506618725 14.8002987 13.01424506 78.44918216 1048.828287 15.73303288 7.44851319 67.78574971 83.58359942 157.8700416 52.52593871 4.678821434 16.13943941 1.251080341 1.197894314 72.14181594 54.02082588 8.255617901 0.489950933 5.302559999 0.303280589 19.23490645 49.39665374 19.31066894 70.42705254 13.36324039 59.64161625 39.61458146 3.751247667 40.96599102 53.41687217 153.8641042 17.12644215 83.17010796 20.59002763 72.83130893 1.492227815 2.015112677 399.0439853 32.39036465 0.583371661 629.8297988 50.6551464 107.2971002 12.9846914 21.29991789 393.2902775 118.7757688 79.45372849 Hydroxyphenyllactic acid 130.1181334 175.6002339 621.5713519 231.0563454 1472.176416 553.0616145 747.4909644 605.0253147 424.4588494 164.6282558 1427.553919 1605.977644 437.3602521 269.0469781 569.5654003 103.534089 183.4654059 330.0756855 560.2446613 313.0080281 1957.243255 831.8229236 50.95281018 446.6656057 381.7957111 1191.658963 138.2338984 267.7270976 432.589659 408.8079399 1257.860973 345.2772583 256.2220929 277.1525276 423.5571444 61.08432781 271.600563 41.97927195 59.55817662 797.497192 105.8318192 636.5616107 67.47063604 232.1491011 197.9719944 700.5701626 501.9401658 277.6866123 322.5211769 598.6914793 819.1900176 538.0946115 897.5144866 152.6035779 455.7338957 1002.241122 760.9491419 152.3156758 1422.521725 2234.876403 963.6545318 563.6066909 310.588897 1390.288321 2105.89706 884.4252466 Mannitol 4809.382148 220.8330702 154981.647 3933.762448 2404.888633 159.3452525 508.9367181 194.6929969 2696.654853 381.4318759 185.177292 117.2163273 2723.973305 3624.486288 701.2104962 1178.174733 1470.720804 8249.44184 3175.543649 5915.775884 62.45612919 6741.690206 6708.425672 135.8622678 14995.95172 370.0613395 77.93795313 575.1658678 244.0649954 2844.304424 3432.269059 379.2736314 2026.349313 4641.076604 35495.05462 4761.137959 3666.877357 106417.7182 3995.050871 454.9995072 3057.485022 430.2876119 5204.741738 2517.769047 2423.970313 1492.298378 1389.718734 833.6445275 2621.248219 25034.87735 160.2639919 263.3338541 183.6560695 18422.16922 1184.755208 1697.912622 3172.526146 27151.05868 2134.596183 896.2995536 4308.513804 744.142214 8883.930522 14029.12692 9494.768597 662.0150142 Saccharin 2898.831445 3.158784112 127.3043778 32.32797537 185.1611549 633.9397418 9901.326969 329.0217595 250.9670809 236.583628 1212.896209 222.5635716 1107.495241 945.2656115 880.3085345 1598.772375 2492.214988 3788.836099 282.5058236 68.32349629 1368.224156 1669.275699 369.8433701 3587.10293 1828.49927 18484.05099 7044.462364 603.5004715 1058.004184 75.88636319 30.55213402 499.7264969 449.784957 322.6530345 5125.231458 444.6917452 34.93641747 316.7542125 124.3034627 111.2484576 178.7596915 381.6414382 143.9754353 462.8478926 330.0060195 488.469062 424.8425857 646.746441 1373.462742 4877.723342 14.34240133 687.5240238 706.0203535 1417.174744 2064.970815 19.50393278 122.2628781 301.8772399 22.69900349 927.1313791 711.7390821 801.310357 127.4824501 295.6735227 160.8245276 423.4767361 p-Cresol sulfate 329.6221658 731.2318195 43.35653134 115.8098079 108.2227898 244.2620417 435.2208734 41.74276573 235.5762867 30.91677661 565.5934759 415.1287593 223.3537201 194.9633777 286.5864701 127.5656849 834.4912009 442.7199748 276.7280909 167.8604258 310.2336264 18.9264178 153.336524 163.8420966 487.2979231 201.9495808 64.47959901 178.0030516 20.26977069 53.98402944 174.8486275 22.048268 163.6877536 418.4189599 909.2203459 181.2162145 156.3471514 12.63374282 152.7369631 199.9073838 209.455003 177.0387876 153.2887978 1002.534498 617.7956252 437.9679535 279.8503583 252.4193091 385.6989025 1104.035427 600.761561 319.1920747 1166.22681 119.7748027 301.5461489 873.6733465 100.7027628 37.05558708 1198.678237 117.8972764 217.2384104 169.6345225 41.06363515 245.924015 257.0971806 253.4720491 Azelaic acid 966.4976785 1625.412019 623.2363624 1090.396394 1156.072239 1547.808113 576.5264643 1767.504784 2310.419241 270.4024987 815.8273027 483.6259048 474.1629691 851.9220155 1489.770881 362.8521811 1390.289271 804.1205474 409.3713653 2068.748194 935.8093342 12532.92772 718.8671381 650.2608474 680.2815767 2536.154222 1484.749932 521.2672974 1689.440769 2806.912651 582.9556735 6318.246497 792.4916504 2222.284399 1769.299144 968.3022984 2623.61358 2278.809631 2054.143758 955.5869456 4147.214704 3740.413596 685.6421181 2806.624344 482.9552664 844.8240414 1703.172461 316.1779302 1356.500534 971.3390585 1177.594041 297.1720067 1745.032009 473.6106033 1227.041033 1372.878361 1079.531914 2442.356197 978.2150515 760.1532198 2548.086315 1296.528725 1318.131439 698.6204611 479.8805234 1124.527979 Glycylleucine 667.2035252 23.11674353 37.60469423 21.041164 21.85855708 350.6674757 9.418951257 7.896596494 25.413275 43.9824021 9.216739661 91.1321497 101.3850645 46.08572 489.4470359 406.8453066 86.99508872 48.70041638 23.35494309 36.94476276 99.56781149 24.83877621 9.96309595 13.6457122 30.5820225 37.42191575 31.90809973 276.988837 31.62632334 8.856337785 21.81791762 11.57674412 15.14992101 32.84551104 2.474187799 16.71712204 10.73891278 1.461424092 12.57411657 50.21043897 11.99336764 92.19309673 12.30504765 41.24176057 37.7658945 32.2235361 184.9287575 126.8659824 440.1316728 26.9774633 125.8922703 63.65124986 31.63932078 34.22722272 25.86281187 118.2052725 22.1578157 78.57717918 112.0983897 284.1479 250.8585119 719.6150781 40.33841759 139.743807 108.6407063 44.63165453 N-Acetyl-L-glutamic acid 65.44628638 17.66202166 10.77286444 29.16844742 29.89055027 65.69436674 51.7840994 36.2693495 31.65919609 5.372114551 66.98936594 27.15126917 15.90518596 14.18763166 76.17832685 45.59556279 29.38699263 14.04484345 38.38392918 26.18640076 50.05594008 17.6415959 10.54614814 16.28718112 16.82120521 34.99871381 33.45454438 49.54359198 81.73665838 14.27780193 34.63025593 31.60631647 13.61503747 12.11681387 3.607680784 4.698485491 12.75510043 4.637807138 5.95800235 15.10094074 5.776886224 19.41844031 9.227588306 8.083317497 8.460611584 6.194376715 27.81200982 49.80297152 67.66841335 8.371792486 14.50222884 13.33863281 21.91015667 9.298866574 41.15636698 43.18182621 17.93774331 25.20021062 58.87540893 14.06818866 55.95230924 58.13591841 36.54675004 87.98440876 18.27154413 13.28610147 5-Hydroxyindoleacetic acid 5.797914873 4.669718451 7.153921759 0.94449687 26.85795762 13.78818015 36.81682364 269.4186186 3.255910289 4.514973041 11.39850862 50.15965407 1.683797649 0.914710895 19.53531896 6.60696779 5.85144888 286.9117057 6.679881525 1.963819251 31.18854207 3.056150165 0.984850712 6.378123788 2.704223744 9.971228503 6.78033065 2.103451922 2.440303013 3.895421413 30.23784436 7.583314268 4.593827991 1.814315661 17.86359257 12.58738134 19.38896368 1.435095457 3.70051931 1.421768829 2.782831088 1.71762539 2.782026362 1.479957236 1.896374855 6.09177202 38.17740484 2.82262987 1.951198566 56.97515384 3.88305064 67.18994385 70.61440656 0.860369258 468.152574 272.3688085 1.570264397 0.691116831 304.7524661 13.56313819 1.159332251 74.23118509 2.757896683 2.309404034 36.43957125 5.683135147 N-Acetyl-L-methionine 28.29642455 16.11125814 3.675105827 2.319112292 3.737620319 22.89170765 5.624375733 14.09303788 7.359392188 16.22544632 4.101400977 9.607085907 19.29954707 25.65730209 31.45257389 43.54031836 37.20129726 23.09840888 6.025117259 4.04549118 63.39361514 34.04359147 3.321110202 2.959624265 7.728252607 0.888966656 34.48990141 13.36402117 14.38238789 2.930391632 15.3881484 2.37684133 20.44552605 18.26604856 1.50938107 3.114725708 7.72438797 1.445174938 5.280503417 1.261109302 6.319481621 6.041389587 4.830432567 23.0660331 22.23466918 10.54317273 98.42018496 13.16352122 16.31972408 12.27512271 3.97257921 29.88200174 9.844046453 2.961983951 103.06238 62.44500491 5.694393579 13.94612796 20.01747907 3.784440149 5.050829696 219.6550959 24.9719865 9.789810391 12.00023203 2.085748858 Citric acid 2419.760898 29463.56147 52.11522283 6071.480134 163.6509744 2232.782692 23.57803309 7.56461497 275.5537167 165.68559 17.05543064 4.952339056 42.96829528 176.0136102 1045.867105 136.8619328 5675.251054 55.19337855 255.0768692 170.2713843 3.983550425 9.225427448 78.033483 3.740746185 23.77334853 24.14857152 2569.120322 11855.30314 4485.677176 26.47654818 44.35017336 10514.1289 2961.407907 140.5074934 10.51802577 27.81733994 18.06229425 14.02149672 152.8464355 21.33491379 130.6204137 43.57545019 295.358426 70.84779856 46.4817871 10.89006454 21.07215463 15247.55374 6894.783159 16.12182758 12.41281047 71.05941573 35.57820798 57.67680234 42.85606101 2.927947643 17.77826832 394.4703142 13.92308564 17.86958736 3118.707928 1069.695101 4221.74285 1455.311554 30.82053964 8.967217268 Quinic acid 10.37618371 27.7478357 16.08946164 2693.035726 60.21211435 21.42269647 9.777317272 23.31538647 46.75422272 17.70004672 1534.451566 7.915464705 1215.264818 855.866843 17.88640044 79.7772844 10.80820676 8.637338424 81.00764974 1993.233754 4.792520563 45.84662784 54.69311302 2.7399566 169.386498 29.2278737 11.90062831 23.74287968 2999.409173 19.50850978 11.94461481 23.67200373 1022.584477 162.5645901 7.837743084 8.348804125 11.72735698 11.19354484 105.5636399 25.5334301 122.0104456 16.65921734 156.5391842 533.3991717 65.33429004 4.042965007 23.56516134 10.73295184 9.821366849 8.1230073 17.3540463 28.99330358 102.383004 2.917997345 6.778420389 8.769707515 30.96080138 14.14277712 18.85973603 171.2427756 85.95845799 7.149541644 35.52431743 71.33181954 14.55294177 10.56788503 Gluconic acid 1.429872506 10.74564872 60.68313477 3.566087619 118.4153796 2.625576187 41.03317648 135.1259536 4.50735936 86.46099172 343.5394466 13.74219337 15.90966427 18.218278 1.554969105 1.567418465 1.010986828 1.747018506 3.66068543 3.612743336 50.64330572 266.40326 11.46321005 3.410980453 58.57437627 41.67425885 32.6456958 22.4927849 2.478277945 7.876067469 1.284984938 1.618316404 25.18566698 13.93765205 4.414707051 0.250277915 0.82366791 0.974670966 4.857091492 17.94806314 7.074499493 19.17005693 4.198846363 24.11566334 10.19961588 1.03240616 17.47221913 20.53077186 43.47637276 6.934439737 6.660622136 8.528408133 70.69470113 0.698301364 1.383808362 235.2803956 8.791950471 0.634987986 389.4704657 16.61985217 11.20126119 4.749030993 2.472232396 81.1976716 7.56936357 24.71531708 DL-o-Chlorophenylalanine 31445.89171 66312.27904 33611.64778 39444.2592 55127.24048 49634.91209 37866.49749 56644.3057 49243.17664 23486.32408 71682.89715 65129.93422 28821.64304 47669.96081 38003.60907 20731.56757 40699.50229 38699.69128 70887.80176 36909.01044 38438.91013 32696.45804 79544.03769 17158.79291 26516.64206 50039.82256 40541.22117 57961.98415 46108.89435 70030.22589 57381.66978 53120.4091 72912.92786 53053.04918 73383.84605 75960.59564 66418.93906 23876.88631 84033.85845 57552.69516 64329.58005 59125.40239 90487.482 33415.1533 28505.70102 33889.91488 65845.79842 72937.69055 45889.46927 47395.14148 40960.00923 62144.98766 39368.8975 27037.34656 29508.62637 57476.08762 54905.46528 39672.41331 48875.06149 40980.27675 57586.98997 25225.81836 32629.9353 48703.8817 43839.53015 39396.59176 Dodecanoic acid 36.70075381 65.46639571 36.01189874 40.26086619 61.40462129 50.11866543 42.84911496 60.4521614 57.01775109 29.0414553 47.99287442 46.82142463 31.46221973 55.89434878 52.06683139 25.18588155 44.75472021 43.56424395 75.0643728 43.06583825 50.12757745 42.32647066 86.92740289 26.57464641 47.02075469 68.16718761 44.07675296 66.67774932 48.3594481 85.094091 68.17348662 58.8853561 84.69494817 64.27133657 68.61744746 64.2390246 56.88352406 30.66191739 89.56880595 85.56014089 92.77317253 79.23606386 112.2893471 48.00927644 39.78680167 48.6156304 59.10894405 90.99723883 69.72266587 75.26222604 54.28993944 80.2224551 52.71787001 33.97644178 41.73576366 68.86152101 59.97610845 47.16089855 70.39099978 53.66200047 76.51682645 46.66879249 54.39070562 64.94353214 67.97479016 60.44645216 L-Tryptophan 415.2458938 97.3360679 48.52843166 40.01776921 35.40715066 259.9841259 192.2986334 187.4216177 70.41360329 113.2583662 132.1657723 111.3021687 199.5328273 11.6802671 398.3669935 272.9674552 225.094606 190.1531327 103.4354023 93.2466579 783.716975 324.1887291 86.1097019 32.83469368 285.2719798 109.6462152 564.2107875 415.1758712 584.3755883 26.76200554 166.6598953 108.4968724 162.1078262 118.0872497 11.88716159 20.59698989 34.88845005 15.66153395 47.10942848 142.9823056 50.12575991 112.6895905 43.95146172 177.0343641 108.2317324 194.0046222 428.1914695 201.773648 520.4216236 132.8397265 124.4320575 463.1311591 252.2874877 146.5299127 426.3648433 705.2542123 83.29645752 384.0817663 1225.313642 140.4369212 25.33184585 967.8641379 340.7192994 166.2027024 318.1659808 85.70158308 Panthenol 2.652921454 1.323266737 1.804548767 25.17483464 6.996123609 1.178187948 3.535255879 1.068501731 3.487678469 1.222116773 20.14981738 3.483874919 1.866027574 2.701068844 2.129616718 0.50426456 639.7366082 199.5937651 0.87460031 22.79822785 1059.664532 16.7354706 2.1155219 0.87055388 2.138212476 11.10901723 1.706438998 1.087114723 2.060290084 6.412156268 13.72170643 1.894768919 1.065723606 3.233334546 3.974779974 1.00282087 76.85963934 0.888561988 1.799247302 6.582509516 12.50220704 5.559470993 1.694847486 3.699836102 44.6702658 1.343136574 3.590071513 0.962132966 2.751116311 1.02563394 5.231062746 1.067199066 7.6661005 17.66454764 5.371190991 1.860334715 2.550301173 54.04664221 1.868494449 2.124244336 12.75040073 1.435235125 11.12026373 11.19273144 21.62435518 13.38609101 N-Acetyl-L-phenylalanine 19.4864858 36.50580351 81.98878487 23.42093268 43.27406704 31.80683672 86.8936611 252.8395739 11.81615819 48.62598587 166.6865065 110.7356851 115.3681154 99.09360366 31.02546587 25.43246972 67.98611866 67.24612996 15.32374157 28.391939 425.2787813 172.7114126 9.063050542 31.21815243 41.36317582 241.5006083 94.40620773 88.59748614 70.85125239 65.14753756 240.6172814 136.0386941 49.24192747 26.82855224 128.9767676 10.98305451 11.1250199 18.06567912 9.090869668 207.0148877 11.235352 123.6163977 11.52865362 40.81593125 39.55578715 57.86984089 70.12800401 59.51849654 92.43446548 145.1763975 144.7598052 46.78259497 42.64206926 47.8641689 160.8437636 298.5206738 114.5322142 98.01650947 365.2090984 157.270862 60.35185592 125.226181 256.8335122 338.3691263 91.49869545 145.5917322 Undecanedioic acid 59.84539848 233.3954055 50.7506763 96.47743677 109.7416333 141.5903037 65.52958727 245.176984 195.839042 28.49427819 119.3621744 62.55485756 51.41432739 83.15723922 119.9965052 47.17494997 137.9281275 73.87276837 59.5752033 207.1965956 103.0351453 41.04510378 86.80685395 53.24701474 94.7875248 133.8497601 145.4358611 54.39240591 228.2651471 217.3546164 47.23279533 590.7392815 63.5727055 232.6262716 118.6846595 105.4720089 204.2206247 213.3535568 233.4408648 97.53828061 298.5146857 315.7363379 77.29585357 270.5550449 55.16337017 85.48589926 165.3245536 41.3222507 190.5139294 112.6882596 155.1696232 37.29600911 567.5027601 58.59954475 91.41623602 177.4886997 128.3184152 151.3300365 108.6758027 68.11290374 176.3431215 155.9967052 152.4298684 95.58879738 50.15140386 96.34632658 3-Hydroxysebacic acid 17.81630312 21.20757061 12.13940746 17.54130179 18.5602315 31.01698863 13.57373798 32.6100388 28.37228223 5.962742162 27.7118349 14.76966135 8.670556168 19.6180041 28.33674454 6.389584346 11.35221631 13.90139394 7.587570382 61.97541379 16.94355067 7.078064216 13.1658923 12.501878 10.06864591 29.25111443 28.67281013 15.48671456 78.91495205 30.17473191 13.49478922 129.6121626 46.02784028 33.35410656 19.19528873 13.91844854 33.14682693 42.28616626 36.79872907 11.83047248 40.32075555 56.13686459 13.02211848 48.83459796 13.59736118 14.64907834 31.85065897 6.665043338 29.59749462 20.76533635 17.43691864 5.917929873 20.60074038 7.750600056 17.12951236 17.07738464 20.29427249 28.43541056 15.0971885 12.80644096 37.74803729 24.43892134 28.18711348 12.04388999 10.8616211 16.75319448 Propionylcarnitine 1.339642009 2.480996955 190.6647388 4.868431072 2.448967869 1.801853036 2.507869152 2.33133764 2.77807864 1.468288021 2.543015269 3.289537809 1.35311915 2.152468234 1.492076364 1.153101482 2.095098452 9.090956319 2.483733573 3.877983265 1.812855395 1.51849751 8.672854718 1.168201161 1.782219517 1.845940921 1.721191896 2.993058259 1.761047761 2.476366085 2.471024829 2.098793607 2.956993395 2.056770231 3.743113351 5.604643401 2.680023668 69.69787037 9.043502534 2.104648251 9.278842574 2.307754271 2.055348768 1.851679181 1.440341037 1.866462747 2.27512178 3.910577836 1.652739219 30.97856909 1.637450215 2.776374199 1.881910413 17.54554382 3.329618384 2.201125099 2.78950518 4.553220837 1.992567688 1.691583569 2.619666689 1.43755717 1.81768989 9.319844842 2.122493837 1.596527204 Pantothenic acid 3426.258828 4667.922263 3036.033229 4984.717437 11596.5423 9103.899691 4513.816507 1290.542527 9952.944264 16224.03405 541.929413 11834.64179 6780.233904 4535.732989 7153.528202 3383.037049 14489.30286 13154.67984 7742.519208 6891.412791 2927.004393 5250.858785 11629.27149 260.6290451 19433.22574 11119.41849 3412.028894 3241.448202 1512.940976 3211.034273 9726.119169 2834.536874 13150.69393 2713.275914 493.5031908 2558.293716 566.1350993 252.038177 1365.366092 18452.70945 1707.663158 7676.781713 2091.645097 1976.44723 6678.802129 47068.2554 23312.82079 4266.26656 4105.297411 1809.022872 19687.06017 11922.74948 17566.49089 5250.207409 2283.801486 7964.375484 18640.17205 1736.701515 6585.516025 3430.16484 4568.861632 7450.979819 4639.774156 2403.321016 18131.06392 8374.331158 Monoisobutyl phthalic acid 60.53704135 104.6571551 36.06577665 43.10049927 52.52190517 82.34711928 109.8140804 122.2926937 66.58478275 33.42787647 66.10530078 83.10116301 61.91792642 67.61900568 75.58608264 40.77088352 131.8887778 90.51417482 69.92775357 49.41675707 147.1295051 117.6118581 66.66132057 50.39177158 83.82947774 88.47906897 51.71215002 84.71725103 70.59427464 54.86995465 69.98316357 64.83134718 60.3971397 74.44198474 70.07622448 91.2124712 63.13479562 21.98080737 84.02368261 93.59194088 77.16547887 95.26292401 70.4453254 74.17892468 80.5466165 125.1558762 113.1376999 61.67604142 89.52317319 65.63864496 114.6957422 64.6718419 72.19303409 36.41961388 87.45207206 98.1674802 86.30218907 42.48474269 119.2363829 94.65647222 69.21857841 45.82353945 45.40012341 61.31012367 95.98018912 86.34384051 Glycyl-Phenylalanine 472.4123471 118.7153352 60.0066137 47.98892386 53.73747409 323.8538698 213.4208238 302.1774087 84.82721039 145.1496694 157.412671 162.1361576 226.8779225 62.18457686 473.2444783 304.8286534 249.0489694 212.2693699 136.5588033 104.4282423 1036.943855 398.0405555 104.9976343 45.54970635 304.3822694 128.7055017 591.5839132 425.6118944 681.4902912 45.57321102 287.8529084 113.147633 200.6420694 189.1339784 19.3483574 23.60580269 43.38245012 17.72955177 58.200679 161.7720124 59.08408598 148.2012365 54.81343565 200.6259932 156.1538797 223.0607393 786.7503021 229.9235047 591.0440382 155.7820363 174.7032622 507.8213218 279.9824728 118.4690719 454.3874183 741.1835561 100.5672476 390.5739635 1231.656277 235.6002422 145.5390348 1424.514002 361.1435988 190.98107 379.59158 103.7983908 carnosine 20.53198844 14.33928356 4.470156832 9.641318685 3.719341666 24.80415203 10.69387907 11.43370417 8.665608718 2.235441137 3.870982031 5.651729925 10.04794392 4.049624275 46.6983931 15.13660233 41.32009076 9.944709517 12.51847365 8.48423461 6.709528399 3.827726497 16.69945621 2.40318009 11.12035703 18.64187059 6.463933623 19.03835616 10.12172306 3.645565771 4.94286137 2.545420509 10.84963104 8.681831404 5.792869792 5.892181664 5.838574883 2.647653114 3.200618138 12.92654157 2.275563515 5.275416321 6.511035675 6.661903683 2.314491462 3.523540892 8.334914412 18.75557068 36.25956075 4.918881409 3.248346945 18.85445525 10.23902951 5.827041936 5.594679096 3.903547491 5.002565706 11.20601905 2.68303622 4.386417649 72.2857927 280.4449693 10.60197331 38.13847407 7.682496 4.122678201 Myristoleic acid 17.42513551 9.321088522 6.729946528 9.037452418 6.414304968 66.36800296 8.468505783 7.406950201 7.296200279 5.67263857 4.365154799 6.399415349 5.78009178 13.73926724 91.51111949 11.91795546 7.807663543 55.50149807 13.07796783 7.391738194 5.786260865 5.320577952 6.992785007 1.618147132 3.991140042 5.784244181 6.386309415 5.884872189 7.349606882 9.857178175 7.4198543 4.910577196 116.5584109 4.608136957 12.12685187 7.460598514 6.38490379 4.278046185 9.817211118 11.70704217 9.492880349 27.57405031 9.965418117 7.146505058 5.672312593 40.74010312 18.22555756 7.078803028 7.124272115 19.31728373 12.58365515 14.03170091 13.58946531 4.572219833 27.77785707 8.482201135 8.851721306 5.68334597 7.050424877 13.82751946 7.386350418 9.132531885 6.152726424 6.134864839 11.11668459 11.64976386 Myristic acid 192.3292639 201.2428908 100.0593434 148.4778167 125.4219 138.2103784 74.32126835 87.85812686 120.8718783 82.81463267 54.34435206 75.99666127 117.9272385 69.81589252 76.66775225 114.1606816 107.3069024 109.8906797 58.14438488 36.8055111 114.4832405 99.80795679 207.4395977 14.27972845 78.84908101 25.03648917 139.9031783 154.5201176 153.362728 176.307554 158.1329908 221.4243057 267.6273515 232.4823713 167.143726 132.3009178 95.22468845 50.45365305 81.2433139 93.72384922 44.95149981 61.20366359 93.36993792 38.03339392 85.12257324 152.6615852 217.2902687 95.93704181 40.71524548 114.9294961 159.9071485 100.5516666 63.38060943 98.30122055 118.3388608 146.9349868 105.081678 59.86684984 36.20266871 67.71296835 86.24638798 64.78839719 131.9375035 135.5558929 93.5052737 112.9480968 Xylulose 5-phosphate 206.7609993 177.4325971 21.8523716 141.9935994 70.27849609 253.4722066 5.033425929 18.62192526 41.15493087 6.957003011 36.59982282 8.097567384 13.05144475 62.22694136 168.8605061 32.0947031 168.8443545 9.297498196 26.40627477 16.09453262 5.569316645 5.05007857 22.57381166 2.752490979 7.372501201 6.396166676 450.3521056 851.4953701 818.8757146 9.477620128 55.20424583 1895.086985 58.9726055 69.8294232 13.6538973 20.86268332 6.907469561 17.48255885 183.991672 6.465073796 217.0124115 9.931729009 621.1520555 30.873832 10.95419724 8.646370805 6.847982961 825.70932 464.7023136 16.96060842 7.554905467 19.54304689 7.694834204 6.963996418 11.12443328 5.871987972 7.842490337 358.9831692 12.26511124 5.472686125 570.3198879 888.787943 259.3365734 159.0071604 10.8822033 5.733297246 Dodecanedioic acid 21.10479424 38.4374044 14.43767087 17.06709253 20.53889613 63.7592424 59.71543865 98.95788074 139.2072901 10.80539504 70.49145036 59.30936806 18.57409252 21.30894051 44.63680401 11.8682537 34.59686786 27.03092719 97.7616809 51.85868879 20.97395141 13.73894633 20.17102452 146.2119119 18.16065336 24.5915433 37.61758349 37.64547121 42.03845515 30.05090021 20.08651154 47.72233657 26.86477251 43.64912427 20.39809768 22.83530305 25.39961182 24.02716921 58.365553 48.32736981 50.04483949 53.78913394 29.00473539 46.59798146 32.83339335 17.63497157 23.36145745 29.34235807 49.75262203 38.37464566 43.74044607 33.11266639 24.93740486 12.31565163 26.92588991 45.30707131 32.46219398 22.96369915 45.49581676 21.62649125 26.67606522 21.91262208 26.69997332 26.59584487 18.77823886 41.43779816 Thymidine 1440.508017 27.81461031 6.105630471 19.15639305 25.58475279 31.00005642 18.70319002 3.342254743 22.19419888 23.68742726 4.088241917 16.90871382 81.35993176 80.04834559 484.747251 1354.353782 1434.194427 338.2979752 22.99258083 42.61184575 11.60984477 11.22212715 8.77447164 20.01661298 52.07222318 15.46216208 576.4293042 11.25052022 427.9401079 7.67311244 130.6452455 74.76920055 11.27404674 18.2161437 3.192789648 4.264373593 2.900908303 1.751369139 5.70129741 18.12964821 6.500801828 9.839603968 8.198613201 35.25052472 68.58558418 51.32607199 416.8173407 7.722589894 33.80332678 59.02627185 100.3977877 180.3727744 88.44321544 57.1353464 112.3054793 230.3774866 32.72682412 385.9679091 65.75370882 13.2447367 41.77198755 5136.859354 2011.90245 138.7628807 33.23052374 17.43268358 3-Oxotetradecanoic acid 3.329435072 1.978221598 2.303073432 9.684896919 1.886160668 507.2155759 4.986184587 5.962679077 4.191734891 2.383111312 1.564501668 1.773333009 79.25735925 4.479504779 756.3193602 2.328497759 13.77070119 180.995853 6.471778734 12.09227675 34.1130126 2.209004462 0.768904396 19.03057241 3.239245652 2.640980173 1.133631157 2.915544199 1.420080564 1.005968794 2.090250795 1.855941473 4.147557947 4.230572342 1.417834471 1.414971653 3.470272137 0.702699878 2.70329478 4.1090889 1.607831065 3.522424162 1.813055661 4.221352362 5.606240748 5.805189309 3.549497642 2.017973542 3.958240104 2.528723524 6.019153717 1.838102826 1.381800937 2.196259016 6.522443818 7.16120902 3.884423548 2.872282107 6.430655984 6.107175238 4.949827031 7.121716958 2.959156578 2.439576848 2.743677279 5.354725856 Cytidine 123.0468743 4.82452974 6.603577534 5.809988069 40.57272939 21.99945843 176.8301027 12.54958607 32.76943549 26.51599137 12.2222331 42.2288375 40.69941353 73.12087746 16.4161452 178.3262552 25.54507714 24.10077985 9.501121072 4.627987161 20.72534067 8.364326451 63.60933292 0.743006058 27.47998316 30.4868549 41.83236356 33.5305824 3.463433347 2.891847016 32.03243913 17.75819199 3.375882656 23.93970188 3.40799534 2.700256403 8.036674766 4.867159877 23.79823078 45.52064346 32.30084013 28.96515627 61.24673377 11.79078563 41.07207674 2.433213281 59.68560398 4.66688554 16.7639065 9.23145183 21.62788603 45.57700389 15.667198 10.52514933 15.45635528 6.140839356 9.986403205 4.534622751 4.891267422 13.04150411 20.04306171 200.5137196 88.50972037 38.88353595 3.177576672 16.35773155 N-Undecanoylglycine 1817.84834 10347.03321 2504.32388 4273.053268 3861.241642 3888.537877 21122.53217 30310.29778 36253.01196 1311.779373 22995.79262 25678.25747 7922.956939 1724.817528 2307.447729 2165.948206 2177.198099 1278.385906 205.8847191 8285.779961 5626.921996 4219.462352 4499.157596 5865.978987 5249.015076 6194.250546 8432.701165 10811.86636 6415.383566 5747.969294 8577.27412 11942.19912 1592.627478 11676.97015 5471.575197 7509.851129 7827.419667 5577.880282 8296.258905 1626.955571 10490.02852 4932.697893 2607.230484 8865.859081 1888.706304 3280.185919 5873.219528 1411.096925 13663.1547 9718.675601 20734.07332 236.1104741 16115.07117 4399.548358 1673.717045 8653.957831 17366.04032 1858.891619 4369.122225 2883.113819 3128.142749 3951.235824 4810.845012 4268.700803 1176.940295 4117.947578 Uridine 713.1077841 118.1953557 79.47247894 85.77924747 235.9457738 117.2086131 104.2670766 23.30454004 205.8665826 312.9554954 15.01123285 58.74655148 431.7001285 368.3059957 219.3798449 517.6316953 436.2775048 293.5943031 135.9575258 133.376227 48.24653665 79.96735521 126.5702914 115.4765547 271.9125032 87.2001268 728.3383435 520.0477022 419.3486781 19.8734461 437.7917042 205.3125025 177.3631474 369.7544485 15.15070781 32.62776144 16.1290176 14.0391684 175.1057634 109.858429 175.2723845 254.1616966 302.1946335 391.1188606 558.0230472 332.9065398 1102.552558 308.2481169 914.1628811 140.2622774 416.4841217 582.6830162 304.194501 200.1062723 221.7740565 1465.439873 101.4779274 346.8261227 673.8514811 56.45401799 200.5061675 646.3724781 270.8539176 128.1909971 112.0630944 84.41363767 Biotin 0.592042771 1.422478535 0.444728922 0.5169268 0.467742418 1.847915434 0.382831818 0.481811554 0.534757158 0.259350504 0.736159758 0.479084312 0.749232771 0.461527635 1.477550069 0.476208137 0.521256054 0.543171258 0.880782769 0.337287686 2132.530631 0.323956921 1.042575687 0.250255638 0.445201846 1.023741212 0.397522605 0.841737296 5.579000206 0.582456067 0.466821975 0.572010388 0.598012304 0.568900442 0.382250877 0.521086926 0.430432101 0.300614861 0.563909155 0.555424423 0.468842324 0.485977436 0.85036654 0.501538652 0.261697551 0.356103653 0.649188169 0.677691251 0.434283271 0.422672591 0.57840104 1.304971779 0.316227585 0.225881367 0.99628319 1.326408455 0.915358807 0.901851746 2.568838577 0.692826516 0.520269317 1.396592646 0.627885851 0.43870423 0.601181793 1.081174453 Isovalerylcarnitine 13.87712378 29.18353866 11.37791416 11.42225593 16.70262695 18.20935846 225.0138069 287.3944886 271.0052398 2.713355584 210.1238173 431.1033844 8.761588024 2.17579869 8.482434991 2.821296437 5.446132564 3.600980072 0.4872594 13.40841617 3.301285263 7.151780096 2.346237297 9.315921994 11.79700828 20.24838846 7.715291978 107.3099272 10.96919073 2.997427631 15.12905824 6.964063604 3.834439423 6.249620052 2.133163766 3.228831566 2.343695186 4.231954009 5.247900327 3.357983632 3.788357237 5.050941294 1.656848269 11.6527723 8.406356684 3.634660173 5.783843598 2.369646162 17.29490902 11.13874379 7.170248118 1.066718732 5.024343185 2.130763796 31.52133315 19.3574338 10.75488485 1.285918606 20.43264796 8.652259491 1.571273685 8.040607947 27.40965812 2.563220355 3.776828095 19.46646558 Deoxyinosine 1387.794195 17.17908554 7.839118104 16.67112397 16.89984181 31.90873887 10.84013267 8.26653196 9.299636255 19.64898541 6.779609067 9.461094799 32.56547425 33.45044126 171.5807961 892.339809 596.4346894 188.1572235 23.73325478 23.40724504 8.406500378 9.297117884 13.58239236 4.367408146 17.03881385 8.943064418 283.568422 50.39718388 160.2965903 18.58085451 19.20292398 28.16120753 20.38465536 31.96784114 11.40871793 1.985610314 1.061594022 6.703889301 35.78195625 11.97853174 16.97724596 7.176634952 17.14038079 43.05663528 29.50131363 20.17629241 319.3801543 22.45836883 61.18361579 21.75535643 33.93353865 99.23085418 47.80217735 23.78910321 69.1772128 80.51706489 18.62447721 86.52492495 39.63800775 14.1715195 28.58494064 4448.169 462.2817607 34.69871568 21.41926482 11.29828745 Daidzein 0.57658304 15.2342482 2.71475437 73.53316831 1.267717574 0.229292954 1.194393363 2.95265363 101.5436351 0.131172742 1.28682883 0.574699873 1.097375575 1.451229605 0.529310647 0.451614436 1.899339584 0.698410617 146.112564 105.9700029 0.22727481 46.34519663 11.02424475 0.094896043 20.9709845 5.091786704 0.826193026 0.627967171 3.887298301 0.630818938 3.465718949 3.876995934 0.275555069 0.207308932 0.22583385 5.558310053 0.252335786 1.568028545 0.273342766 0.532695391 0.914297572 0.309838784 0.288054682 26.87677654 1.690623404 0.469371627 0.670622803 0.306454077 0.182807612 0.190848875 11.16196786 0.392801411 0.500523743 3.197948412 35.2412795 2.320988673 1.729072868 6.167755023 2.161187695 0.957452046 3.732388777 1.124037332 2.589048176 3.297328195 2.466825978 0.545650743 Palmitoleic acid 183.541605 48.61148649 26.49851229 25.89565357 28.33285389 72.12258409 28.33724607 21.16399736 23.31473965 16.54464465 25.11176525 17.12916138 66.62110787 92.83942206 118.9100912 232.3590694 142.3692886 91.18221815 29.85012318 22.93330294 35.40712147 22.64505402 29.06318097 16.98454385 22.5942572 62.6286486 48.28083089 127.1218782 42.34728221 70.35577992 55.08851083 40.72415194 105.8188009 47.40519376 35.90428674 17.80644905 24.41756058 7.78930588 33.86227643 27.46305583 57.76836086 64.82278576 29.78922704 243.8112607 83.21756656 109.4695763 418.9472749 78.93368479 134.3640255 78.23766275 56.74940878 88.27001637 67.5252302 18.61533416 91.64754873 340.7761331 50.2785316 118.2120906 66.88324473 56.30717826 69.37971684 244.0907013 284.2465877 142.0559775 30.53385688 27.28159279 Palmitic acid 95.12733416 146.9498313 46.21603318 77.75865969 77.53327255 125.6196619 62.30347629 85.43629291 59.37402879 27.8956889 75.97943269 110.6665276 88.80378307 124.1536104 149.2697102 73.30931966 125.7475487 56.47867246 51.47531164 94.20736862 111.5883574 106.4922013 146.9065571 14.84556044 72.55741613 33.17616816 157.2245075 192.2879611 148.101255 160.6274864 109.0223613 200.3299787 359.4387711 121.2309555 99.16101848 100.2918248 102.1018446 49.9393223 226.8859012 120.7019217 125.6413733 124.1447976 107.8549381 138.7823258 81.69750233 110.0527865 172.6419289 182.9097283 125.1799168 136.2816056 187.5876822 71.08647911 70.57507695 88.95906957 71.66620245 72.51021195 154.1315717 115.1132768 81.71399064 95.09475777 101.2617206 108.5208466 135.1768088 171.7483957 152.7982635 89.51964811 Glycerophosphocholine 235.983118 4.348589497 5.952134085 5.364800169 2.983071401 77.31119875 18.57217985 42.55225724 17.08478214 36.1558563 13.69983488 245.6730189 48.17256841 21.34685489 71.86117283 239.9728905 23.52146838 31.4440981 15.53124306 3.795336039 304.5922267 57.24795808 159.6108969 0.669708452 91.7349682 47.90400617 155.790782 177.7349156 22.33473629 4.939793111 17.11205158 11.89014084 2.949576846 20.34793781 3.071796329 2.433875894 9.113988227 4.387014168 11.35683297 185.1569222 9.783354349 80.08261104 20.73306414 11.09858588 14.10368049 1.704583012 86.3022929 35.45342354 49.77865486 9.986499006 55.31382457 59.40048484 1.991645807 0.997007353 11.56676475 6.852768776 66.29631671 22.70367588 6.427963555 115.8540866 87.92035501 221.6260881 31.06958665 123.351112 38.38596331 47.93736408 Glucose 6-phosphate 277.2105868 193.2578813 24.71343117 411.4777411 132.6720397 532.2156642 6.484172846 6.167704517 43.50541954 5.370115432 2.287539558 4.183851442 16.26689192 97.61705724 327.2011951 38.63592167 368.7396373 8.392529548 61.75291898 19.78379381 9.165619192 2.300585381 6.064682636 6.378268281 3.499794487 5.661688396 149.5488418 637.3699826 175.761936 1.630184191 32.87330356 670.3487961 83.52388072 16.5307937 2.238175137 27.49020268 2.00684825 4.147546313 58.55807661 2.005709112 51.12405574 3.485254207 146.4041094 1.717951982 5.303666076 2.937714362 1.989565427 641.9659552 766.9844458 2.035656923 2.194949784 2.135922476 1.582723671 14.33099773 21.27563526 2.734673063 2.278502695 319.9142799 10.27084876 5.043108438 337.1521478 115.6542607 331.9663053 310.2278112 8.909420742 1.890660443 gamma-Glutamylleucine 373.4730859 35.97027001 6.563726725 101.175487 12.48230425 169.4244616 124.1874773 87.04094326 120.9099301 25.37699348 37.22721089 47.79518923 47.82520332 49.99057848 204.757313 250.3105807 195.5503663 110.3299984 128.6649845 110.1099439 379.6404268 102.1741323 37.95174086 20.19352295 72.95553618 33.3054412 83.56482835 239.3478576 309.4304294 13.29781456 145.1079886 35.85225707 40.5967986 14.42544013 13.0313508 10.34389919 31.28486188 13.83499386 15.43495649 33.73752511 14.97743838 66.60630116 15.2975934 20.22581976 6.657117286 52.78843295 415.0948253 172.5834527 424.2491917 43.09757492 19.7738567 130.8481634 102.2016182 48.63868396 103.0869052 266.8132701 23.94348206 221.2668064 89.84903479 38.22265077 75.07788729 413.0259414 132.8173799 321.8068662 231.6471416 32.9023555 N-Phenylacetylglutamine 13.58714449 25.19842626 4.21959872 13.69152398 5.759520744 7.585391721 44.43216014 5.40005489 9.023489895 14.18541759 149.8579333 53.28199703 16.82534589 11.80568863 10.78808061 13.31957593 90.64990273 44.89907724 12.2433803 20.28550756 25.29801286 7.171418265 24.48828574 17.79604591 69.00155639 12.56547997 36.4785181 78.08350777 9.369965027 9.397382609 15.38310918 46.56998098 61.95785664 77.75136753 63.62305085 18.29988991 7.242690748 6.994962918 26.13191181 36.55394899 28.40379421 52.2322168 31.44296219 136.8000242 84.06491346 40.47689314 97.92119879 124.7008398 243.0987718 99.53420681 190.2670558 101.1540014 140.4545659 13.65282363 26.8770879 325.5665123 20.51789609 7.439029214 437.7503478 19.48734767 22.40992294 5.222955951 6.778273828 35.36102744 70.40202582 55.24506976 Threonylphenylalanine 1704.232958 1860.962076 899.6084794 715.2001733 1617.412512 2219.388116 107.4978425 356.943867 2832.35496 889.3913835 47.47205218 2925.417383 2509.550238 882.9543015 2992.232365 1107.75947 6610.44967 2812.253357 4056.674579 974.5660754 954.8676774 652.2873653 222.8820584 61.41651104 828.5253086 557.1747346 272.419212 944.0600944 33.64845235 1763.046419 1169.088353 434.9112714 205.847969 1762.195378 91.40812698 720.2795393 3219.78015 37.58945747 646.1454235 4159.792333 729.7297244 3505.47859 887.6834901 1522.167895 1950.177745 4195.69304 3265.320067 3244.014482 4908.287054 1609.850224 7062.959142 2249.562449 2653.325387 715.8709418 441.1136097 2452.497614 5223.367092 1956.210414 2668.031518 2473.264807 2837.712006 2242.093851 855.50488 3398.835115 2085.117576 4101.447724 Adenosine 301.6304864 6.247564296 2.32413291 4.021496116 4.304179837 7.672907323 0.601595353 0.585025735 7.098640716 5.266233293 0.962116208 3.967728609 7.219582348 8.045923025 26.66371705 172.1775897 185.8225529 52.01567503 3.958678523 6.313269996 1.943160639 1.734610369 4.098104076 0.908253805 6.488674071 2.474384526 133.9854686 5.531775328 85.30749615 0.547972537 7.240400531 6.626862213 3.786042213 2.953392933 2.312121348 2.475949962 1.577004073 1.109615425 2.137077352 4.699244316 2.166756268 3.651644125 2.362377655 4.990031838 5.586105909 10.17423407 116.8140763 3.233101994 11.98476086 6.997094614 13.20830424 20.49595857 10.378341 7.031279225 25.03421367 68.51677308 5.894632259 23.26600024 4.356901348 1.889015638 8.900491894 533.1806402 108.1775586 10.34122714 4.537927426 2.809799027 Inosine 201.556378 257.4943753 58.98693575 24.53758893 217.3223126 26.79209856 74.76530986 9.857064205 685.8505981 281.808199 17.92559994 43.33698861 656.8981185 582.7533267 123.9907628 216.9765487 301.9162602 364.7400214 833.4264032 153.3352153 86.52104002 199.7282359 133.81046 24.7885885 431.1643978 161.0213846 823.7924059 86.38085419 498.1530664 74.05053178 549.1310993 317.3849626 656.8532287 650.5622362 29.6252724 148.731608 181.3591427 39.74036342 271.1880084 125.6559944 323.1544908 239.9810282 317.0313879 938.7547043 1302.836289 550.2135828 1594.377679 297.0324239 449.9905296 424.0924611 320.94609 1032.923869 960.9148667 296.9703037 314.8166801 1331.699383 258.5246958 271.9833101 833.7876262 94.05166927 44.35652934 1534.127657 232.2695842 74.81572828 206.9432671 91.43759343 3-Oxohexadecanoic acid 11.19348451 7.049571346 10.00505994 7.833052822 21.9576172 220.6784381 8.303547663 15.15370498 11.79590587 3.224986777 7.706002366 15.64556888 39.62708108 9.707859496 323.5703217 8.596794353 32.17756948 106.3873731 11.24123873 7.686470476 13.01360081 8.246060502 4.727674344 4.433076477 5.113579588 10.02875545 5.187397854 12.06059496 10.45751541 7.265293315 8.537128786 10.62574957 26.67906572 7.714370682 6.330228914 2.971712226 4.730847154 5.119147861 15.55978862 7.687853421 7.686397838 15.42509472 7.565432117 17.73493551 514.1147039 11.98193019 32.90826869 8.892882491 8.878042777 7.301764223 12.34689156 6.869309179 14.89099775 5.710156922 10.56573001 178.928667 7.134957086 14.72397294 77.17609211 11.8475121 13.52332352 9.679303225 9.099588105 13.96602513 6.412721411 8.961330834 Heptadecanoic acid 39.72908948 62.95758189 11.48075511 33.43644417 12.2618018 26.15155885 9.213108412 14.60365602 12.0483264 12.94531831 13.36443457 14.2462739 11.22218824 5.123018265 34.06488728 15.1994134 22.69412149 11.85242842 3.528113917 15.2579402 8.432101103 7.347803224 5.401115193 2.666389805 1.63110554 3.30390349 36.31464099 45.7947959 34.26764279 37.40029181 30.27517195 69.93513586 59.66718985 27.49282501 32.14909867 26.38383808 21.99031506 8.588203032 9.246002686 6.23645098 5.931366039 6.819215325 5.52120678 10.68002612 10.52131841 8.879880291 20.3173693 11.32898792 16.26519174 14.58375078 7.977105717 3.865832919 4.179153748 11.59519154 13.85118938 16.10855306 9.65656489 5.875644189 10.90816412 7.102618946 4.502291822 12.20558749 17.66079897 12.60986334 13.36035105 9.515719495 Naringenin 66.23805159 2.390735568 169.1436389 5.273479675 0.509602442 28.22247111 30.41176301 2.837528343 85.11628893 2.233578364 0.474305952 1.366739899 7.902771558 12.36404805 41.24124108 39.69900945 4.935087391 11.53254682 130.8909649 32.54900568 0.899548719 171.6458195 36.73607871 1.756242436 297.5676758 197.0996371 6.443240366 25.38730695 3.523000124 1.423254169 0.538808469 0.776891842 31.98206983 0.640895827 1.383347842 1.856007155 4.386092146 0.262007032 0.937109395 7.445795252 0.357429848 17.23969662 1.080836741 3.968312247 0.844760097 1.718570726 20.66321984 24.40716525 67.57727368 2.177363047 25.6041196 0.234195871 40.64186537 1.349131823 1.256001026 6.934530701 3.873240154 3.433405736 5.202072488 5.547439152 2.097769984 0.599906758 8.159571039 2.035418427 4.859898995 11.38490369 16-Hydroxy hexadecanoic acid 144.8255973 156.6526993 47.48979422 64.8414472 68.75068238 122.3297654 50.53706392 45.69261152 57.97943076 29.74228267 80.73421527 42.76404178 214.741718 120.0423165 340.0474763 349.3215904 566.1114621 134.019965 45.35265934 80.23570861 318.9936396 148.2901135 112.6212686 83.88601097 85.2534936 85.73118353 96.56333368 246.7405841 86.19404834 90.72005971 80.20471596 202.9249774 123.9264193 58.46813956 65.79088434 43.92100106 42.21672838 25.71251058 90.77179055 115.0457396 104.4243214 113.0474215 104.5567762 455.0761049 277.1322568 166.4714763 414.8121234 281.636042 542.0884785 135.4383779 138.6649362 128.939714 254.9233083 232.5861757 427.15575 641.1342794 139.6715973 464.2849572 242.560137 240.4568981 231.8519655 567.0509475 596.5549264 604.8577313 135.5846901 79.7067149 alpha-Linolenic acid 199.6198717 170.0391089 161.0936649 308.0501254 119.0264131 115.9216326 89.92956822 47.1123852 225.1748128 50.18975563 65.9201614 134.3561044 184.5930763 99.72088784 76.20447422 91.42768273 237.709719 426.3951969 102.2817431 86.97029215 163.5739616 76.75951882 138.0185469 5.408542519 70.08446458 31.55963725 120.4982674 233.6611963 281.6971662 116.0980959 297.1935217 169.7949096 497.4024677 112.2007221 103.9662509 36.41284423 22.37106333 7.071082064 20.59545314 58.58766087 23.30100912 23.30421174 60.96843893 67.22840302 137.4697091 305.1177775 252.4755745 139.8497545 31.13231529 120.1337531 375.5726018 246.5172011 127.6861805 124.5201166 286.1057081 603.9492332 40.88765718 86.34368246 41.35336736 158.1187356 202.9126438 141.5019324 412.3396142 462.59138 59.5370663 156.2419005 Linoelaidic acid 565.7597836 756.4136694 380.3420905 473.8815219 623.6468999 712.1482976 255.9527978 275.5746295 504.8956281 263.9238455 462.8442273 678.8333443 417.8850957 204.4795494 643.6332805 377.2621236 663.0060007 585.6458669 72.15419569 628.6416729 459.3903569 352.4886472 94.05175923 138.6693259 81.29225415 148.5835968 495.4841089 646.1628065 506.9081782 744.4350722 597.7924986 724.5845433 1121.000653 486.4163863 582.8617505 331.4794703 521.7391729 95.96971418 122.9805915 59.16117323 126.8746556 129.2744746 71.08604406 617.5923277 287.0803642 299.0595514 776.7460678 142.4064283 600.2476976 556.4707572 479.2367012 214.590388 271.9080934 271.0366692 533.6413209 693.8150936 303.5752657 224.1442581 485.6153179 376.5464535 250.3049901 562.2725874 751.9572291 798.4749002 455.4051323 581.7081787 Oleic acid 61.60890454 97.95859922 86.67239779 70.92186599 66.37500949 84.70721163 40.83279113 21.50201513 52.6308375 28.32620616 32.19545721 97.4046157 104.4933165 96.87211899 248.4743818 26.578889 196.408973 102.5902085 27.63948589 128.1434717 123.0910975 54.38087288 62.97094653 7.317667344 31.52582712 44.57133521 60.28712776 97.79005505 115.4441115 140.1787406 90.58443525 72.9589923 126.3257297 56.11223627 87.14518978 54.03894945 102.1782417 15.24224982 74.21592783 55.14406378 64.74056481 116.8411375 45.43811798 301.985815 85.09316621 142.3885386 425.7052071 126.965552 88.29455883 114.594659 200.7283075 116.3938378 90.66453359 43.31914769 173.9645215 537.9328866 117.4077543 70.75670698 156.0009728 125.2091087 165.8007419 381.2172272 178.6986215 136.5869095 62.69113549 110.7662583 Guanosine 63.73339074 25.58940978 20.41218036 11.91752902 94.31368791 2.644303503 54.43712867 2.846686417 195.642539 113.4946409 5.033452248 13.65045327 272.8620639 371.1509304 11.64650462 60.12759003 63.0329901 76.62237174 234.3196868 36.55342557 33.93799629 84.3301905 62.82928632 46.0305375 195.733393 94.62588303 170.8647521 20.80582202 207.7429634 14.61619405 307.7589683 145.5691216 86.02968994 251.2541297 34.8737034 50.43187523 29.82749125 17.74039728 117.8279885 57.51705313 128.1162852 52.60561621 115.4893902 374.5722421 480.6702817 156.7834348 522.8723121 34.02154343 64.9356031 156.50057 158.4294421 334.5394503 277.7166882 123.4786838 132.2530391 2104.34436 70.25561458 67.69533326 435.8437034 33.68193829 15.66351631 243.7618964 87.24252671 24.55442958 83.18457643 36.93516345 Xanthosine 39.6641825 34.85461986 17.60889337 13.39904863 31.78689358 32.12801704 14.16348988 1.86979361 15.8875642 34.58569841 0.89111667 16.85225369 85.65294073 50.5085433 52.58098578 32.95384546 50.71214681 30.51108963 19.33684141 19.36969694 2.183976555 7.710837704 8.476737642 11.04571901 34.55735359 1.886388612 87.86496444 96.48758023 66.70563786 15.83361274 78.95648144 50.33038056 57.51098472 118.228013 3.85280023 5.903683277 2.786144337 4.038153523 48.91025252 6.283666467 68.65097583 36.41345773 38.50812637 114.8439232 119.2003749 23.61988399 107.4687975 82.25447643 137.6515357 30.64196672 99.31588297 64.83423925 44.53489755 14.8458748 52.92431431 81.7288316 27.49101209 34.8513941 64.99144163 15.4266702 145.8371853 664.0583352 49.14500058 18.7930325 8.735424386 8.458529269 Stearic acid 752.7015439 5233.333783 846.1582249 442.8696605 1477.125802 483.5209648 784.3496697 425.3950351 732.7071348 335.2189743 927.6954669 590.2714854 220.5139987 1041.035033 654.8229614 1136.740889 2423.229961 1268.955975 1372.547648 245.3536369 864.4873935 513.8438748 1049.41588 81.76840787 647.6195433 456.4454244 796.7579657 2582.500412 1491.614918 3262.69676 1273.823966 1330.891706 1933.251195 2033.078354 1212.846202 835.9873208 629.5547732 257.4771751 625.4663134 1236.307403 1017.64237 1089.642204 1847.591917 283.3489169 674.1928364 638.4137191 945.4335015 1950.491822 1592.682977 1178.53801 477.4998525 2137.505797 1141.588683 315.6249118 811.1788332 493.5261698 780.83468 494.3280579 961.7355829 456.9554533 958.341317 518.7718204 935.5502748 3894.629129 1483.086238 1294.000823 Luteolin 0.270697969 0.35299018 1.783398466 12.15297477 0.163431307 1.044117471 1.391656365 0.450324154 14.08263886 1.061409657 0.197302009 1.394075395 13.81138069 31.18994133 1.400213251 2.477699174 3.166993504 1.377748394 18.27540295 19.08519204 0.437686817 3.9798921 0.683189717 0.536381273 3.083048245 0.585025986 0.162316726 0.989837989 4.556813069 0.497259542 15.71932952 2.400486549 0.74388684 1.092118601 0.531410146 0.184079772 0.448189274 0.105403326 0.690283379 0.180738751 0.750934137 0.504794688 0.688404703 1.522132325 1.7667722 3.580481675 6.023031684 9.332481535 19.52683961 3.557191091 36.21920244 0.516496197 0.550543734 1.324967846 5.88189054 4.072519187 0.498080324 3.037886456 5.74478866 4.376125483 40.10901794 1.404855702 20.32511168 73.03005195 1.914694823 1.151327334 Hexadecanedioic acid 7.353258245 6.936397479 5.66751164 5.312817076 6.199934289 37.78602382 5.823552148 7.704858408 3.921287401 1.40142673 5.016837996 6.396048271 8.947517995 7.572953231 70.78659084 6.768902131 14.21940557 11.09712012 9.68920871 5.789886711 9.598004168 4.890960436 8.267218063 2.872280633 3.809998672 5.441646416 5.339013516 7.447610684 6.73885665 7.79398565 6.079800684 11.46639561 10.7285357 5.493080903 6.363197953 7.202205576 3.167924801 1.372808948 8.610890109 7.458197077 8.560477644 9.875814374 11.50869915 10.60447256 100.8225294 6.521092283 30.9470928 9.073129408 7.261661273 11.86593544 6.714997082 22.88574785 10.67726515 3.481007415 7.337181149 20.67383906 7.472100939 7.13307605 9.277144938 11.08528097 11.11359425 11.85717783 7.514144168 6.957309173 5.791316832 6.613962082 Triclosan 1.229762471 2.672122635 6.033290207 0.888428531 44.21461818 2.087568429 1.142205974 0.70896809 1.345905521 1.662768526 1.241683079 1.105820763 191.2415362 1.731973656 2.858866937 1.345971238 3.66815986 2.70574353 1.908017668 1.464348349 1.201789516 568.5221379 3.233905321 2.024911353 1.072256368 1.151723674 0.845705949 2.542761945 1.919101178 2.867200142 1.730231408 1.93295146 2.734965121 1.983922218 1.297281111 190.9900854 1.424470504 0.510518146 3.823390846 2.526993324 3.118163304 3.53789567 2.001164581 2.013760676 2.342929843 2.42308245 3.57454298 3.318667922 3.546454673 3.153418422 3.835938362 2.336389514 1.415104374 4.050724967 252.3567411 3.319081059 3.254299881 5.038073645 2.844665075 19.33221592 1.719001921 1.143223893 2.966371462 3.386676412 186.8731215 2.396545218 (S)-10,16-Dihydroxyhexadecanoic acid 14.32647731 9.508256534 4.548333477 7.140099403 7.51103537 33.12122993 7.973466923 14.1851483 4.876953801 4.087272872 9.957654096 7.55099347 4.881259158 8.296358345 52.01174975 8.551526014 10.8482197 13.50695161 10.52836828 8.771841013 7.465430308 6.995775002 11.60348885 2.980968352 6.829072581 8.648862971 8.410165092 10.17243798 9.129848214 9.653865109 10.37602614 9.557771612 40.70085463 12.73236305 10.32001823 9.214134864 9.364454491 4.816512272 20.85143473 14.55448222 12.94463533 16.55473809 15.7149154 11.63643786 9.566869741 13.54474694 9.85905405 10.80200693 13.23607397 10.5961894 24.13437793 13.22043078 10.83278508 4.416326122 12.30506082 8.264758809 9.984378209 6.347384689 9.884025861 14.15807137 15.38943198 8.235759699 8.915705458 10.57504376 9.883351852 12.35834849 Aspartame 4.967824348 1.552477893 5474.284969 107.7921982 162.3377383 2.103838258 2.608569598 3.543064514 1.011195749 1.323429572 3.248137078 2.509908792 1.440850445 1.591242788 7.462601719 4.504803263 4.781315945 2.680583248 1.247172711 109.452928 16.81711735 5.717190198 1.16027623 0.716051508 1.971225505 6.764265413 0.793593324 1.129558618 1.573348067 1.070915108 1.797678718 6745.498277 1.510835414 1.448194298 0.919744469 1.082570035 1.231888132 6620.035888 1.269952124 5.091480382 1.155846001 5.197844285 1.086595141 221.3191803 5.987648537 2.148451177 4.451427834 1.086404286 1.351501397 16.27626411 107.1217562 18.57553199 17.39922105 294.3000649 31.85595551 43.91847815 1.002738239 217.4961258 58.50987313 3.449390049 1.764997854 19.74085622 188.6755978 178.7731103 567.9361074 5.26941799 Myrsinone 945.980946 2785.981439 1284.456358 2183.588208 3232.15251 1352.908378 5018.020208 2511.478236 2852.776514 2895.721138 3965.891871 1450.679408 2179.430885 3253.392545 2937.569458 1827.625928 712.0812592 4454.711882 2521.752518 704.2259496 4093.012402 4236.622246 9020.277303 1453.533429 3180.321524 2782.786263 3474.274085 5496.788591 1889.26585 4058.037389 594.6458954 2035.418286 9889.973997 1993.056454 3786.253624 6587.614019 3977.891904 743.9201069 4657.161237 2974.57096 3929.522528 1264.092712 7068.304631 1402.302 4255.581859 2062.644168 3314.415202 2442.678879 2447.83499 4449.06779 4077.775034 2604.981492 2798.909204 2187.644362 1562.39028 2883.876043 4638.887457 762.4548765 2008.245233 5370.013893 1502.969084 929.4503439 3527.423659 2902.476582 3747.687419 2905.821837 15(16)-EpODE 350.1882337 68.28686594 178.8046756 147.7219325 96.41533385 237.8743966 43.65505021 77.12267759 295.9782675 14.19943299 36.86399225 95.66357171 182.5845466 256.1584162 498.1414919 96.59574039 216.4934238 138.836438 133.2885613 181.0905609 134.4995609 119.8253878 66.08757554 55.89073285 103.6891553 224.7324015 133.8799899 90.39665793 115.4013793 117.9184786 497.7887919 120.1741039 298.9972953 73.60576145 60.41490629 34.66131481 81.39925331 18.8830476 93.31486823 45.36528665 139.9617741 152.0593581 56.4085427 171.5002063 268.0471034 299.4905652 1346.307502 82.43834848 168.5038198 103.9768762 169.9350669 173.7739775 201.2180009 109.896948 394.8082469 484.8553522 53.79300019 548.6826637 237.7182458 634.0120384 557.6504644 291.0007355 386.342895 874.3521387 194.4149992 164.0425355 Dimorphecolic acid 25.10077714 111.170711 17.83804371 71.47438208 24.93261223 5357.852697 21.12370544 18.77496996 24.32340917 6.092378163 20.76362547 10.85401907 919.8759331 125.7754001 10965.36617 21.05304743 859.2147242 1358.134317 45.10598563 112.7139441 4835.459013 19.44075902 41.68089268 227.8945462 50.31469812 35.28301689 33.30829544 34.69308313 27.43016423 29.49861813 53.94496432 35.488229 34.37746764 33.64812576 42.71590011 13.66385808 36.34875473 10.76506294 48.18691454 22.85713419 22.77745146 51.02017525 34.20292405 87.30322304 223.6191344 64.41171537 140.5114591 37.57873243 117.0680744 46.34004867 180.0110007 36.75344184 48.69981427 51.47153967 104.7422473 142.7248667 23.08047358 134.1452387 41.41428717 129.737724 78.72667901 185.7730108 57.94778786 246.6172022 40.59469627 27.6295255 Ricinoleic acid 281.1894172 933.4838587 121.4370668 174.300814 75.8161784 54183.82878 1486.571556 194.0459846 159.6777167 11.51420389 242.2656637 64.03726347 33511.00477 1061.159274 82729.19707 111.8387117 17680.30818 88266.69045 264.4188297 521.3486266 12996.45621 312.2873511 426.5329206 301.8060165 609.3878543 208.2883066 137.0804808 89.64707345 96.1088727 142.5401874 1130.038545 198.0112562 127.2368475 188.5989045 103.0155428 51.92013318 51.89969551 32.99127061 404.6607448 147.1362141 136.962925 281.6418569 176.3978692 357.9220829 594.8008176 309.4634225 440.3974112 93.74828568 194.105121 232.9164504 301.747786 181.9101358 268.8976481 94.59302095 1046.224406 224.0492834 137.8571894 80.15358024 124.6815164 752.9194919 537.2098587 392.8909 246.7119012 562.9400248 235.7149726 238.677987 Retinoic acid 1357.56335 2792.763526 1546.408311 1894.878815 1924.481289 2460.479579 1347.211182 2177.119003 2066.371494 997.7013239 2057.980495 2009.075741 1028.413909 2190.752752 2007.686129 983.719279 2007.837712 1474.030293 2913.096616 2406.624587 1928.651401 1473.085903 2549.484933 722.0205202 1267.695877 2163.994013 1780.017617 2740.016207 2110.695905 3173.017615 2386.245329 2521.168166 3542.55588 1933.449803 3029.276434 2589.431338 2777.494071 987.6476165 3169.007238 2945.411021 2881.557156 3006.416896 4063.720993 1428.514766 1243.742824 1603.222882 1823.81792 3607.806126 2357.802592 2309.577375 1957.846776 3540.651998 1684.03256 1176.378331 1016.113248 1333.681889 2580.203839 1489.164331 2109.238074 1608.487501 2582.135525 1731.007948 1731.821765 2614.222192 1928.977329 1912.198169 2-Hydroxystearic acid 253.0528635 440.4050771 38.79804476 228.1617805 39.00565827 441.603322 436.9444808 257.096903 151.5621658 36.90523558 200.9470144 209.7480196 60.20006686 26.14209717 814.0575049 287.2252499 387.3321081 328.88591 64.85986307 266.1355251 143.5556088 120.7285978 27.49764383 73.84372762 35.35180627 47.48903745 149.0633297 342.6251189 136.16855 252.6494586 303.379035 154.6166792 438.8342595 131.955522 41.67655538 39.53096612 197.8338928 52.47742387 119.0347666 49.32213769 111.3472244 46.27171483 56.81644414 128.583368 100.9940463 179.4670105 294.0212161 51.49661935 199.505139 234.2592482 205.5989936 35.56205515 97.95190072 57.45862788 404.848684 324.2868828 153.4796334 28.96695872 129.8478384 473.0284384 137.6488976 877.2142506 441.3128457 361.1034626 157.27263 151.6852175 Eicosapentaenoic acid 9.314898079 20.51282187 2.659309788 10.25102112 1.575353211 13.18168984 25.22434194 9.356948986 16.4346823 5.831675441 11.44299101 4.090454242 56.08796225 16.69718711 35.48844748 12.79907497 94.95240422 24.8197921 3.078085166 1.315135622 35.05887813 22.67784211 9.595478619 6.987896569 16.87100871 25.86626671 16.88984986 24.47816847 11.62843536 1.299972584 3.009147377 20.20514921 6.608494025 2.36315527 1.448643415 6.980924675 1.800779993 0.595687035 2.55801845 4.998489352 1.4265322 3.817482983 1.888092311 131.3415448 51.31929771 16.35892545 78.5241188 9.512790842 25.69239542 8.99160775 10.38521596 16.91719718 23.27198896 61.4670389 78.66348794 167.6488826 12.24906086 4.832089057 34.3338514 10.57759315 5.768887558 380.3649566 60.62775672 10.72523225 11.06896758 4.553857908 Arachidonic acid 360.0763393 60.14842671 27.3725344 33.89419332 27.83420357 258.9928524 197.77088 42.90136733 27.11205165 93.62023942 40.21873498 63.64495568 718.914515 168.5305058 693.2595063 469.2587377 1034.921518 342.9259115 55.09742939 154.342666 371.1758141 283.9911956 184.0074136 147.3997624 279.9499715 244.3414757 163.8728333 114.6337712 117.669166 51.80805828 48.58173833 124.6439268 139.9963718 27.44195427 18.12524363 12.53833926 50.71963476 4.023736456 43.11582009 90.79420166 36.4217264 69.04202703 43.34446906 1067.935446 293.4818964 538.2979723 1219.40975 145.3437557 289.6357372 178.1376441 135.2313822 386.5177831 370.9433644 172.5006502 841.4377271 1586.426988 319.9670145 164.0912998 377.5017964 218.93931 161.3473643 2683.575371 788.3197703 239.1572993 196.8288787 70.37392735 5,8,11-Eicosatrienoic acid 16.35020911 3.651979275 1.728743801 1.331562751 1.212734059 19.96911674 11.65884148 2.241287002 1.221202078 5.041789545 3.577813806 3.92405599 41.59915617 11.68660614 43.47118501 44.29040861 47.91689139 11.81058563 2.324905198 6.141900954 14.33787801 17.81256289 6.590947776 1.897223457 9.383581782 6.917022032 8.781013207 8.975732909 3.618306179 2.031708646 3.023595671 5.165448772 5.271191271 1.280365169 1.142005608 0.960576492 2.026389901 0.158318023 2.362591102 8.147835559 1.656013296 5.36616926 2.23992017 46.11960688 10.79843198 24.68880876 52.6562529 14.11133511 22.75950674 9.319138091 17.51402432 19.87449933 15.12893851 13.84527311 45.83946221 66.74581445 17.13040954 24.34303994 23.81504777 12.33676056 8.653839242 160.3744869 49.77051564 31.83082284 9.724287685 4.49386779 Eicosadienoic acid 1.40354217 0.612641926 0.278764896 0.320938284 0.444908059 0.932826054 0.345735307 0.386541426 0.516242323 0.191025989 0.381756122 0.372637839 0.18517238 0.351612886 8.619878667 4.376478243 1.035387894 1.231463565 1.9378546 0.220534085 0.577195637 0.246403639 0.464331472 0.103962893 0.22832327 0.300433062 0.336761066 0.435369141 0.33654808 0.439335471 0.37153663 0.4373898 0.568553464 0.358345851 0.513225236 0.376929198 11.48579301 0.151638466 0.44440902 0.390440716 0.396565008 0.370225306 0.551888748 0.240749326 0.276027751 0.304432922 1.20991255 0.498027565 0.301159547 0.744391957 0.328836723 0.424175578 0.28295551 0.222410622 0.235232194 0.280623355 0.394083205 0.27553006 0.305415742 0.299720232 0.362768312 138.9136705 0.27911883 0.386660508 0.298023821 0.285548862 N-Acetylneuraminic acid 5693.787891 1443.73584 5913.819384 1929.540105 9022.240671 13769.84021 616.2142877 526.4183235 2414.098989 4468.531687 3058.488362 3898.344082 3653.044805 2173.046046 14227.72711 4201.714207 4122.001786 6601.670578 3054.737792 1924.393907 2849.67738 1723.309569 6621.403489 1842.2174 5252.130456 11359.52224 4304.933008 7576.611738 1953.64904 6159.461004 7188.069126 5188.641698 9700.847849 1662.549742 490.2274947 1091.89867 492.7586953 113.833337 1363.349046 11664.87772 1313.581403 9984.093336 2224.517804 682.505535 1276.557975 8486.302362 8410.372007 5765.134664 7033.252636 5963.095124 8306.704964 15473.44318 12293.90071 3596.413542 3782.086751 4202.444591 9148.685202 12503.76998 4215.201926 4449.676491 3702.293485 17236.19428 15632.60611 8233.702398 6379.406594 5859.184587 gamma-Glutamyltyrosine 22.80332059 26.28460935 2.753337683 12.81406873 0.520343245 21.53285096 2.444784957 3.143604355 10.34712384 0.824956718 1.286465449 2.873453154 1.095886789 0.549023798 21.47481608 15.27218934 6.648164646 6.732852454 14.85146801 16.92499456 15.34966707 0.25020925 0.488860072 1.699847471 0.635569372 0.585489355 20.84014074 3.896462515 81.11871108 0.46949278 9.493287094 3.118461897 4.636957147 1.399136035 0.391572653 0.791030259 2.485152468 0.391732442 0.49115177 6.684095734 0.676233997 6.17885795 0.399116799 0.9164652 0.522406911 4.461654755 12.70312825 2.660498715 6.345210678 1.455584249 1.052246048 6.218434812 5.893718138 8.253214812 17.58978486 4.220331181 0.575930545 22.4298227 3.028205358 11.35270398 16.00322486 8.685617888 14.05524734 5.687366386 5.817392351 7.042329206 11-Eicosenoic acid 10.21921737 86.07451514 9.600379818 13.80581067 17.07239737 13.89039673 9.151259031 12.89174328 6.826385469 5.437708915 32.17697161 9.726106438 5.737482646 117.7046009 27.36765381 31.48682987 227.1108685 69.40372918 47.95973682 7.124432787 17.20264709 18.49837923 64.01656642 3.761927147 12.04255447 19.4301224 8.42150211 21.07302786 18.72247568 25.30290217 21.84211456 16.96883396 27.40067902 23.12176336 42.42938296 12.11015582 8.093523721 3.413044569 23.83657835 40.47682047 16.49714753 19.1742483 62.70354729 6.588751407 77.13964302 31.86989125 63.96289667 390.9159387 18.59178768 43.86817968 21.08948526 75.8141995 17.94915799 8.936205285 38.6134413 68.66530718 219.9425527 13.46008248 92.33506391 27.90573792 63.0588128 23.24963188 29.51496379 231.4254535 102.3716458 30.13094725 Phenylalanylphenylalanine 128.8732833 41.66242558 60.92934874 96.00037631 79.02478425 172.1528918 33.04314459 48.03363795 49.35941856 74.59040593 18.46562985 156.9321497 170.515915 169.2959556 422.8843927 133.0397115 615.8911812 289.5721947 44.79530948 148.7147867 446.5065761 192.4006628 34.7080996 17.4354225 173.0590482 148.5175636 9.67337281 22.27943784 7.181117851 34.67077375 106.6460663 31.32617664 18.75353155 258.389146 2.484861834 3.234392997 5.974430771 0.871579952 74.20709144 315.3108927 86.21241937 162.3941419 119.1048789 301.1680829 396.9806483 165.7224219 520.0985068 88.23225429 202.9803011 267.1591798 195.7144471 229.7631414 298.8256217 135.357327 251.7006612 808.9820973 388.289171 46.10805027 459.9487438 125.5221367 56.57135335 835.8706232 16.69915671 147.500467 238.8338094 264.1798322 12-HETE 2169.236748 487.4089896 27.80213378 212.8367117 5.06451425 100.5972536 44.18787651 65.47208471 43.07379713 146.3764935 35.99112038 29.20885877 728.0565547 1112.140636 275.3071949 997.4837953 410.3589861 288.9755756 106.4138366 470.5052393 89.77061235 402.1640855 97.18007729 36.83072523 297.7833961 95.41980958 212.4993799 98.20725371 83.81698507 84.08407654 132.5937795 22.91429452 590.8839015 217.7111788 17.76190024 16.0440956 32.56032569 119.5810647 163.6326601 37.01389742 218.1691024 53.5333582 131.432215 1979.471157 1019.085459 313.3694697 915.0488493 95.65138242 238.4753879 66.34554337 60.454772 36.73385877 68.13223211 127.9548315 111.1687576 1122.638412 217.9817572 87.58188863 233.9680369 301.2409371 156.0158032 670.2229537 1493.800235 327.6024828 113.6800397 93.28622602 Uridine 5'-monophosphate 183.4689332 162.2142905 12.46552833 74.13577001 6.247433361 5.116515283 3.788847158 5.251976801 11.15938858 3.307721066 3.813463907 5.301707523 2.696102732 13.60280666 6.610067127 27.94830529 27.36568471 2.973777984 15.37183015 8.736219838 4.083953483 3.150766479 3.461606311 2.631693193 3.642835298 4.158487697 255.1348345 383.2284103 213.1289784 5.458919913 10.51591249 296.6664196 241.1551067 6.566446702 6.433249588 10.46858574 6.037487615 9.187704543 75.64807631 4.765214539 59.19626944 7.529178193 102.7624629 4.171414699 4.688557571 3.56990073 5.125335174 655.2860268 233.3481801 6.00003062 3.508971395 5.614149297 4.299723174 13.59977467 3.444000612 4.958637376 6.284124718 186.9440516 2.951517413 4.418511836 88.34100287 143.0917975 37.47479383 61.58751225 4.781498912 3.596614961 4-Dodecylbenzenesulfonic Acid 628.090671 453.7604827 446.6174418 670.8917982 431.8402421 438.6730815 809.3227181 369.6907152 668.9561257 204.1022982 360.3335555 583.0245668 691.4154905 113.5223487 1516.077119 183.7049316 1245.348672 1342.577952 90.35013391 738.2366434 813.5228949 743.7237446 288.2943924 13.75431007 165.8889499 759.2565749 288.7571073 396.0336018 304.0216411 1150.370393 410.2626233 351.4499532 747.1815832 570.126045 840.2676535 387.430782 1372.055522 374.8502045 1949.338937 1007.774026 1306.260256 961.7829224 307.0211261 3499.122905 5752.302468 2658.718971 1150.345964 413.0379544 1370.232167 1928.980913 2178.027535 394.8920521 2221.592635 461.2465195 1318.320126 1739.934263 1695.1285 467.8874161 980.4132517 2036.098719 799.3001383 315.8346275 337.1403505 1077.239323 1372.906595 679.0868598 Docosahexaenoic acid 110.1455051 11.771748 16.85467456 33.56186819 5.923288741 126.2400383 55.4174361 8.144679359 5.17600344 40.86839259 8.387262743 17.00029585 193.4317295 52.22120941 481.7945511 180.6870628 496.8661875 109.9206044 15.83761334 88.85433831 117.6045826 160.8237713 53.05507046 106.9642035 104.8349513 106.1344272 42.50374811 56.11278048 39.75547333 12.08703222 24.05052745 30.10676542 58.92826639 16.2193715 9.103004593 9.59433498 6.478643443 1.47209308 23.2717666 17.35769517 16.04994354 26.4547022 20.15235235 641.3553611 118.8777311 151.102233 831.716376 56.95388769 162.1777116 124.0554977 107.8042505 209.336686 173.4787156 92.30770524 417.4640774 623.2117557 114.2310187 26.19209455 118.6017355 118.9497365 66.98873709 969.9541119 407.7781832 60.29767735 59.14203904 15.98664463 9,12,13-TriHOME 324.3568952 210.7228355 252.080018 876.7362257 320.8293718 426.3687978 130.4127141 209.2549284 1011.21701 76.32497191 116.8092054 210.8418589 306.983544 439.0822732 665.5149812 138.5298006 408.6111949 388.513215 1207.797887 1226.062798 195.5172017 220.4994183 124.3069191 228.2847219 175.318711 435.5963706 155.4985622 158.8453996 325.1392651 344.4247581 2525.680012 1149.591122 546.062635 274.2241874 252.4743592 157.5651432 388.3499031 124.8634328 337.3659814 195.8593559 360.4322311 605.5378279 185.5470853 990.8825024 379.3648691 304.2890203 419.9836017 111.9051649 276.5236447 157.1425724 359.3304 103.8444313 366.2430518 174.6583982 535.3363846 840.2139602 173.1085547 422.4784196 922.8811349 305.924835 2320.939017 569.6372178 185.6527346 651.0447814 226.0667867 380.1568328 Docosapentaenoic acid (22n-3) 51.15998384 19.19687076 5.20678065 5.871955468 6.447769687 78.41121333 15.67189258 4.454261824 4.340647245 11.42338081 11.25079876 13.84891783 111.3946511 7.201603368 185.0455909 64.04450756 114.7550521 28.69913783 1.752008735 20.81914626 41.17046175 34.22817815 3.162998865 8.15132115 7.312239296 5.638781415 24.74468861 30.8271258 16.66679894 5.257551228 6.713115018 23.16820593 24.0032609 3.652047116 2.948320303 3.357521195 7.440074122 0.548848772 1.121696569 2.386231094 0.807340048 2.250367437 1.222888195 156.8226218 37.6463479 40.31423405 96.87857319 5.559649012 63.61911913 26.62011874 23.15783733 9.558889391 37.88561214 36.74343382 106.512774 226.4352418 22.60575764 4.057838705 61.32934292 31.90986009 4.7464907 369.1744457 176.2427733 36.68437655 29.46310794 6.24402425 15-Keto-13,14-dihydroprostaglandin A2 145.4892851 10.7460803 4.95629937 1.729003878 2.898558388 5.745940445 5.074042067 3.546916282 6.326086937 4.063505635 7.81238187 4.12436415 8.853109003 11.20718798 5.575606781 108.5940528 59.36853096 19.63740342 4.486582191 1.089294253 4.884289869 7.925042598 11.08254368 4.712791637 6.553593294 7.509058095 10.06799252 4.906258382 5.311312748 1.463650264 7.865024337 19.41688405 13.35915409 1.391750628 1.907830329 2.854513291 2.960147523 1.560635328 5.209144682 5.729513612 4.166956429 3.558685512 14.75225455 8.505366314 12.91640346 14.23432755 124.2393411 3.857012032 7.479277581 4.971053757 3.681112338 9.915231933 12.39763213 3.496676278 6.708511554 24.43841268 2.845710916 8.489177774 10.97338798 14.86114955 8.723115068 24.04798629 5.949463021 10.09540846 7.751191424 5.059600833 Topiramate 0.413251452 0.718213709 0.341912022 0.393833575 0.71542855 0.981910896 0.499263235 0.991191426 0.51356162 0.619418334 0.517366675 0.612743651 0.276069258 0.463038847 0.468146981 0.238852237 0.443193153 0.481310942 0.553938489 0.407800306 0.449650414 0.585225686 1.140261357 0.209097309 0.338142229 0.596395864 0.522046665 0.670208374 0.444864208 0.813465994 0.918412209 0.702118597 0.78068488 0.614734114 0.711233135 0.884290413 0.601596442 0.231959952 0.711299665 0.577094522 0.671132394 0.601947025 1.261287213 0.498622734 0.601328331 0.500057646 0.423625566 0.636229551 0.488096995 0.525757827 0.460461777 0.68158172 0.401148621 0.517025813 0.372635638 0.437537745 0.602771351 0.363210802 0.51736486 1498.095092 0.709614763 0.391557796 0.452378167 0.580130696 0.781511446 0.425030041 Maltose 1761.58773 454.8800037 803.3994437 103610.0192 5537.423175 98.14661494 112.2836606 118.721617 2208.464674 582.5064273 76.47806399 677.4317686 5267.56499 12487.91242 185.9506484 1470.196033 3814.739631 3757.438018 5270.192867 118289.1153 829.1644492 712.3595969 592.768234 37.62990507 443.1745192 263.1791537 3079.086343 1706.064026 6117.827641 327.5869717 9415.889759 2570.87577 7349.917691 2595.178111 1122.539319 1424.071621 22745.6548 1163.374898 3798.107968 100.6080294 3423.514359 1618.378216 3086.340261 8117.57529 1777.429423 537.2161703 1353.388018 2405.859805 2448.95 878.8397208 1244.678022 567.4367972 1232.097782 1569.982195 111.4512798 394.4296743 2180.246438 458.2506767 653.1983655 602.24664 1300.836539 31.88236002 362.36776 728.8014891 1487.561381 147.1363932 Lactitol 217.1173561 28.86916888 1152.042173 55.3954892 19.80384493 33.06203624 35.33448805 31.18074528 16.72025956 10.48520109 20.47584849 39.37465414 88.23166719 21.42078998 11.25148834 233.2018891 141.884594 223.1565692 18.39953344 28.21330205 45.62645163 20.24704511 41.67823583 12.71180053 41.86849897 45.97385093 13.15873763 73.29192758 21.78586571 19.28349235 26.14563429 17.63530516 21.11620467 20.81509073 95.1386888 227.2254774 30.8835778 2950.314443 21.33475786 51.74117226 21.4762641 90.16585548 19.92840749 13.22303818 10.39514706 142.1617364 44.06368305 76.31891909 131.7486545 45.90700469 17.89483824 28.3776036 18.24865471 2404.198642 10.64052406 76.47909337 26.46144484 5610.743702 124.6680188 21.52687313 23.33430923 56.45710974 1874.280738 1992.744828 2582.457606 33.45665455 3'-AMP 9.292724737 166.8851168 0.828133986 83.67136642 1.328264418 0.877494072 1.091346683 1.093955508 4.735602856 11.80138684 0.922017173 1.068600557 0.746191735 2.347733104 1.914725784 2.276829846 8.633884852 1.436768199 5.560598507 11.90321212 1.045058602 1.623199008 1.079659932 2.977990776 2.301377858 0.886130663 5.12034095 52.52575425 39.59103755 1.046736745 3.290629252 37.70620759 21.19184057 3.947654951 1.125884899 5.118442589 1.646360667 3.002819806 3.099551247 0.780322316 3.506351212 7.708963659 2.254331453 3.237718996 3.334532547 0.640352237 7.585612704 142.3850579 236.0135996 1.625225917 0.861622899 1.022466916 1.644784864 7.48839278 6.308751535 10.43626567 1.046457757 27.11487638 2.933725365 1.254196186 2.81372249 12.41973588 12.54001338 4.515319263 1.585059007 1.150975226 Coutaric acid 1.028225449 0.451328791 2.063006001 0.237473454 7.614885017 0.938325165 14.43416247 1.34062263 6.235130235 0.966211336 0.359408676 0.785375459 12.22350767 10.61513978 12.92242297 2.669732117 1.154398015 1.965083832 7.766357545 0.244320424 18.10847255 18.78926855 4.113356017 2.558808428 21.2935783 48.51466503 0.736629326 0.31544517 3.443087408 0.337169184 11.81291732 2.756342404 0.402757956 1.736914867 0.290875226 1.053049831 0.918554891 0.130246539 0.387327063 2.674159063 0.377963109 0.34670733 0.493270659 2.12516374 0.601598466 30.89352172 4.106907646 0.470609773 4.122114661 1.749269572 24.91148854 13.86441972 10.14936153 1.433006154 9.193940168 42.96459744 6.161962267 0.68323097 46.50362043 6.423331607 5.427275597 304.8615335 1.69627779 1.58619582 5.347246975 2.173471378 Estrone sulfate 408.407799 1.458351679 0.665299726 0.755073639 5.506382783 1.56026026 225.8360429 13.13311136 1.83525695 308.6752636 1.460447642 1.436014868 340.3834713 128.3342744 2.038967911 224.5491817 308.5402396 417.8316315 2.049283703 0.765236552 138.6796113 463.8724468 265.746034 121.724808 472.7278355 1.052341543 659.2182171 1.598256294 139.957368 1.285849608 1.138110168 131.3605938 1.472751455 379.4921108 1.204309681 166.7502894 1.21186802 115.4281163 452.4221284 1.820176145 432.0191699 2.566907063 164.9534721 401.9347656 356.764331 262.3328335 1.463519464 1.414086835 1.860878302 1.221181496 1.445750906 2.315829616 445.5818165 323.6732457 523.7997712 1.888268893 1.816286215 385.8967556 2.250179886 306.1348901 1.097945476 209.7337592 509.4185396 329.5226158 310.5414139 282.7210399 Prostaglandin E2 1.15871904 0.735567059 0.598146846 1.032231045 0.729410558 0.629021909 1.396787837 1.063490184 1.356774143 0.922274064 0.799970739 0.965052156 1.907400535 0.297607277 5.755340605 1.282553622 1.306079886 3.753808247 0.336705574 0.774800289 0.95929536 0.461283594 0.424218305 0.637921888 0.199351279 1.153540066 0.818707379 0.779040871 0.4170431 2.595589411 0.585541804 0.731981788 0.813817731 0.628361004 0.514798336 0.865131136 0.913284074 1.196533087 0.797927072 1.149103118 1.269892205 1.08945881 0.445524608 2.429095331 6.434462979 6.345198286 337.0469861 0.427752313 5.316658926 2.389503768 6.497989508 0.383830786 1.959642406 1.632097866 1.212773484 2.721455138 1.914641773 0.475029533 1.523721793 3.765114809 0.364622343 0.297050604 0.401315167 2.788265397 4.197421443 1.253486752 Chlorogenic acid 0.768122018 46.00067962 0.493648056 2131.539269 0.90175269 0.998968821 0.555759734 0.689469041 2.059588711 0.433373245 3098.300482 1.78101932 1447.156104 196.2650841 1.009367629 7.499762056 1.092393877 1.242054642 0.638835597 1832.770072 0.748618862 96.39813731 13.81402237 0.240895068 178.9604192 0.934039304 1.212756794 0.983197182 3586.405479 7.044750115 1.823921852 3.059528639 495.9644736 20.98105177 0.785489731 0.567557703 0.649116206 0.883800742 7.481048804 0.809993238 9.732256215 0.724900061 3.423774935 46.28305183 15.26935597 1.024036728 0.958229471 1.316220838 1.088220393 0.675476226 13.1488899 0.713530764 1.386879489 0.327516699 0.531605103 0.821947863 0.697590861 0.616346336 1.021552575 0.589284258 21.51990183 1.140848352 3.296843078 46.00599762 0.61078374 0.598167311 MG(18:1(9Z)/0:0/0:0) 55.477395 14.69811772 0.937709693 4.070915835 84.89029538 2.39607724 0.74925054 1.632256471 1.610706101 6.151656676 66.71694882 2.097893299 1.788139431 3.687758364 4.49493827 2.510902018 28.79125768 3.302428943 121.6859543 22.9953861 780.6616551 5.400471917 20.136516 0.555735303 1.963401177 0.717561228 3.084210199 1.878297686 2.186284468 1.905869716 6.325128052 1.635411998 3.65323014 0.559159327 115.4805161 6.911802388 2.319659609 2.369107144 3.175173412 12.49637291 2.325390171 8.111826357 183.0627764 1.685365826 1818.200876 54.26545024 26.58351051 37.79589116 8.2538538 12.27732451 8.028721869 8.969176935 82.13092725 5.596727791 4.67001011 29.98830238 8.552183918 1.97519489 8.931208156 3.196596519 4.207734652 9.250063515 76.21321515 7.44537353 2.229150574 2.783731317 Guanosine monophosphate 24.39029133 302.6226973 15.06312954 47.49178335 7.549290775 6.182708865 4.578377591 6.346398228 6.373817896 3.996993115 4.407686425 6.406491975 3.257924064 6.283657004 4.249859369 3.138988139 4.800971195 3.593462051 7.01396262 10.55669745 4.934978986 3.807331898 4.182945392 1.694838358 4.401939376 5.025044846 39.41110649 89.94035734 44.07090115 6.596464717 6.457402408 48.35013218 25.90802158 7.934780997 7.7738279 9.239927791 7.295595954 11.10226378 8.132879814 5.758203103 8.186822458 9.098129134 6.652295389 5.040665612 3.962664222 4.313806501 6.193366669 197.8391478 202.9029464 7.250333568 4.240180543 6.784041229 5.122961473 3.061990235 3.004788006 5.991931923 7.593627978 40.99546578 3.566562761 5.339253533 7.232471179 28.75579157 8.294671275 23.06497315 5.010208525 4.346087517 N-Linoleoyl GABA 32.15781447 90.4234177 99.19321731 95.74566366 138.4049736 249.5252833 1313.227939 1345.262588 1093.719532 3.736169523 1008.748714 800.26822 26.99078962 4.432140145 37.28566633 5.318710747 13.58973806 39.71844593 3.447576451 28.29516926 24.09874223 9.78260906 5.403716788 33.69568118 5.31859294 1.870099602 19.97386453 320.5257882 36.01131856 13.87832671 128.46855 16.15457876 69.15665972 20.35685586 14.14049594 18.96213936 17.90203238 5.88133217 5.962595651 3.715368556 6.371159571 2.809783001 5.562277705 59.28879502 84.38977184 9.357060483 24.18180112 2.800750226 31.08821854 116.1139428 25.43394392 1.873524462 30.95711691 4.379265276 5.886802502 73.49929861 32.48848811 6.262092174 51.37247649 131.18703 2.952596161 2.115447732 40.33611127 24.45068977 48.38982605 83.47045787 Testosterone sulfate 25.44690202 35.49667904 22.01666834 10.29032097 20.90747681 58.6176104 39.73402611 12.16701795 4.690353921 20.12141718 4.42280707 2.053305455 60.75744065 37.71242165 100.6569882 18.66743866 48.37347991 253.3255114 7.937941993 15.97362295 63.03843188 40.15996312 5.098224684 0.622931187 52.93329289 26.6036624 43.52785721 24.37576498 15.85285865 17.01701807 45.48688003 4.630346912 18.71486751 1.027801396 4.522228384 7.914888284 1.038529888 4.167032857 0.273367796 8.07050156 1.875627889 17.09393138 1.015477837 10.63854723 4.095424519 5.498186575 45.87228828 24.30245067 67.18482474 49.91810058 28.04342235 65.62280695 57.26463718 8.193298455 164.8008378 37.44186888 40.71034916 4.177289472 43.60525871 34.31693581 58.01879941 158.4313114 28.07271274 13.79249504 34.74311211 10.67096776 Androsterone sulfate 24.49997375 20.87045918 1.938379895 2.256213374 3.365222784 12.13576088 24.12550442 3.018791468 0.379586396 5.480754873 3.882730765 1.105073372 9.59256188 3.592725116 21.64866597 14.30792869 18.16000944 27.44349266 1.368260454 3.707106026 19.99336259 12.30858297 1.819579442 0.477266832 10.64099331 8.356637182 14.31428353 3.836150587 1.645178466 1.855884711 1.683056886 1.186565966 2.069859943 0.554982337 1.859660402 2.247954227 1.26665943 0.48626737 1.2551662 5.007690097 0.245163338 4.844089655 0.286213105 1.425769471 0.706279951 0.809201645 20.56162543 4.352947107 13.29232829 23.19850656 5.885565035 30.9890564 37.06726713 0.998606177 25.6207772 3.493623737 6.981676706 0.205956211 3.57497025 2.623564994 9.020633024 69.50221439 7.146271641 2.343804125 4.186092611 4.332020233 LysoPA(0:0/16:0) 3.125397498 0.564430824 1.544712468 0.270558572 0.392450274 5.117049941 20.06907285 1.46336204 0.294415822 0.556626019 0.527546069 2.405099465 1.566704534 0.74392946 16.19099448 4.417657868 1.079249188 1.271158648 0.430975852 0.323555257 32.63975955 12.47870755 0.346136774 0.307811402 1.169283045 1.883886603 0.280397079 0.440210305 0.424731411 0.356490195 1.651772174 0.34888995 0.394004623 0.262026913 0.290127155 0.267013927 0.313657559 0.128975996 0.376172277 1.404721409 0.339616941 0.420057929 0.390368265 0.573225544 0.483240853 4.610383655 7.196753777 0.401679662 1.71088207 1.561560413 9.238272158 2.039547592 1.692912473 0.808888287 6.174576311 14.68465008 0.887140293 1.228340009 3.176129851 10.20794402 2.89154069 103.0563904 0.930160019 6.137570566 8.940930918 0.917314108 Calcitriol 8.193243558 9.267524166 4.45128171 5.185080292 8.720623461 12.36386819 25.64671729 16.24629281 13.261386 54.02376888 395.1176858 11.42069631 191.995295 515.4429942 17.35196908 57.88400923 237.9204998 128.4170433 7.679858327 12.9591982 12.05560919 12.46870382 9.827860379 13.97383494 5.092855041 17.08780213 488.7639199 552.1669899 9.842381338 11.07917372 15.17901023 10.42384565 12.80222119 13.49258374 16.25946067 9.721762486 9.03849736 7.497772671 265.8091912 73.35815474 35.24297179 417.7027849 11.38809334 9.927673374 36.45782083 11.06398168 490.8112307 688.4690927 2554.660082 37.39808567 29.44515319 14.1238363 19.89843322 1295.370341 111.7162719 17.19279173 19.33712032 1223.162195 14.13222746 63.72616876 12.98587615 8.328559841 293.7357524 225.0508437 273.9329387 74.26179815 LysoPE(0:0/14:0) 32604.35206 57139.10096 27119.57455 29238.5538 43488.99722 40403.50354 32919.03253 42600.67242 42796.39109 24552.76056 43257.97768 42277.35165 26180.99744 43431.14612 43771.13316 20409.59751 42737.45305 35555.829 61603.55519 38779.44036 47870.21249 37078.45589 65884.10442 17636.44362 31883.0539 52648.60814 30882.24976 54072.03447 39449.1924 56757.92748 53940.29461 57317.05406 58172.56477 51055.22758 51253.60696 46863.32857 53125.91156 21720.19996 74316.25458 60052.32562 74830.9564 66611.25617 71410.44384 34102.55438 33198.70935 40540.99798 43932.44707 68552.89097 52175.79373 49447.44496 51752.05735 66916.04738 40137.7339 28270.51163 33496.97262 44155.63804 50051.98253 35468.2038 48627.05781 40706.56028 59102.75455 41347.92943 43197.1347 51821.79868 48110.05177 43500.26073 Cysteineglutathione disulfide 1.70518104 3.31423653 4.536362935 49.60780729 6.386834725 1.861964426 1.296653905 1.91126058 2.578376669 1.203721403 1.28395742 1.929358217 6.497357366 54.20611373 1.255487931 0.945327424 1.135764123 2.38268379 8.786771179 165.7998353 1.310622603 1.14660365 1.259722184 0.510411989 1.325673698 1.513326107 1.309366419 3.316958167 9.776928132 1.986569788 7.791316265 2.024567206 2.247992214 2.389612751 1.979093987 2.430727151 50.0123669 3.343521531 2.449271545 1.734121655 2.465516735 2.73996288 2.003383571 3.431686841 1.193383026 1.005296479 1.865174095 3.205942003 2.795241685 2.066924747 0.997238924 2.043059718 1.517914094 0.759859764 0.90491215 0.825102615 2.201275712 0.990945343 1.074094402 1.60795217 2.178107418 1.170310727 1.353708659 1.617184429 1.50885805 1.167598066 "Lithocholic acid glycine conjugate " 0.131077363 0.245266411 0.098365616 0.111511355 0.154617681 0.221720803 0.387788129 0.191683183 0.16866656 1.521236611 11.01008248 0.159907512 5.047480487 17.19132342 0.624989049 1.743679147 6.680628342 4.001893406 0.174324921 0.147843868 0.196558984 0.101604756 0.194048512 0.208046682 0.098160568 0.407556213 16.19697741 17.92322175 0.132213884 0.19167094 0.160132598 0.237642347 0.250216641 0.391739788 0.503809623 0.160318185 0.174386663 0.068086516 2.082173293 1.872350673 0.869852781 12.50809372 0.218175273 0.133055734 0.950772434 0.175630206 13.41218941 20.9071091 67.39083615 0.852612899 0.617675913 0.243200225 0.558211826 33.5719842 1.472641105 0.210097848 0.255497799 65.58065373 0.172526328 1.278065526 0.171182726 0.13092796 7.694221658 6.126275119 7.045985998 1.421886472 LysoPA(18:2(9Z,12Z)/0:0) 0.122009862 0.605423601 0.801503162 0.128810573 0.558651438 0.610584806 0.151912566 0.527598112 1.0958561 0.128687813 0.48264596 0.193040586 43.94797985 0.191500221 0.231916376 0.23203438 1.033229146 3.563253416 0.221608708 0.169823946 0.630304656 0.348957008 0.230460037 0.058154464 0.549153572 0.202750843 0.943512035 1.659575547 0.331564631 0.571126929 0.171326621 0.439300872 0.232712101 0.382631151 0.462826316 0.630371728 0.429705902 0.231640455 0.861108555 0.213309071 0.662198741 0.526067595 0.69301688 0.287491108 0.588728791 0.421251065 0.378936998 1.05198885 0.598518966 0.876064522 0.475498303 0.231783099 0.473936427 0.301278151 0.459538667 0.394833865 0.727538643 0.175346788 0.629033188 0.544164479 0.183863627 0.158454812 0.131038188 0.830209261 0.601715134 0.46330681 LysoPE(0:0/16:0) 269.9470865 33.39260787 8.830543402 25.4186088 6.971894143 63.65282243 22.59767615 4.012222097 7.396703542 79.39714127 27.12638859 4.339098803 386.1710197 46.18907278 1001.424337 701.6729751 263.8717581 239.5122643 15.32484393 252.64218 107.4445776 222.0337996 59.00451393 477.9463739 114.4796991 45.79624748 36.08895563 16.71918907 32.90569923 15.8606072 54.52632944 69.52930873 19.02629483 24.78234218 7.684478143 9.914836843 20.02746267 3.106942244 25.85891348 33.15485896 23.12770908 55.08681758 21.59497208 600.0071864 617.2687204 161.9492865 609.6964447 39.71781868 193.0182023 61.87838727 107.4201872 105.8818441 312.9147323 266.4194166 516.4185043 2367.701127 116.4365641 484.8346963 404.154889 240.9879671 61.45484309 2074.804567 695.6874236 90.65231548 86.83648016 34.11679989 Glycocholic acid 8.29858467 0.811657425 0.628027846 1.128718025 1.541260976 4.987757638 5.773350167 0.531055838 3.655107986 1.477279354 16.12540064 1.421998455 9.624657573 11.15786586 11.14697815 5.723527583 3.516889472 2.87222461 6.129524051 3.138504038 4.764748981 2.361716764 2.636178638 0.492871497 4.826029903 6.779645013 0.923692234 2.469377498 4.524113676 1.71482458 2.988934859 2.248378648 6.080029857 0.965606111 1.811503656 0.988981658 1.984504048 0.147993393 2.633533247 2.272146455 0.915362304 1.974370017 0.556241312 4.250280402 3.450638515 7.234624695 5.128506599 3.430572122 5.499553544 6.136391131 5.550207453 7.55865428 6.612664536 1.819136314 6.238435847 42.18730222 7.735276699 2.240957505 51.45479608 2.901193362 7.552617308 14.19701152 2.968296274 4.856227792 2.434157357 4.10534479 LysoPC(14:0/0:0) 21.95130342 1.353662396 0.342239996 0.430350882 0.17427072 3.880806462 0.870035688 0.262663845 0.272213258 2.11317049 0.285921318 0.2483295 59.61569772 4.038728162 92.54661827 13.36820475 18.27384776 7.59174676 0.395221068 6.919306167 5.910596637 11.79681098 3.135023779 11.42468121 5.716267385 2.299874426 3.106894199 1.511190039 1.895652907 0.686538861 2.336471089 3.456780769 0.650119158 0.695574178 0.182299179 0.250094029 0.241397776 0.072241601 0.672637848 2.080925829 0.647837735 2.097311575 1.558326222 64.68285553 23.65037913 13.87462093 35.77449227 2.428454806 14.51405858 3.739026803 8.416389822 8.848972837 24.34162633 35.26970724 38.39467597 163.9718561 9.079436258 70.86947164 30.15298116 13.88030675 3.312307863 124.9246101 78.76548113 10.71468411 8.287307331 1.65988153 LysoPE(18:2(9Z,12Z)/0:0) 12.57031337 29.67037378 3.665536837 44.68817418 6.28822628 9.958636734 13.56821606 5.357156808 4.413611343 14.13599281 20.79487465 4.701846542 15.0011409 7.32319473 50.44668303 58.25276223 97.9842133 497.2616553 13.77041598 110.7365059 50.40736657 48.07436854 4.96209175 68.48338587 4.908853165 14.52279426 2.861086028 6.845101923 6.226191934 24.8060608 20.22726724 16.02026143 3.884716336 3.366569512 4.122636601 4.106361272 73.09472143 1.520763168 6.625265514 11.96337893 4.382513448 13.3981115 4.958983435 31.88798119 154.2577641 31.42918067 197.0840721 11.68179884 42.45654442 50.37397077 26.64114428 19.46145195 132.8955788 150.0982723 75.13694451 361.2229518 34.46737284 264.484929 102.1228891 80.94034308 14.53607802 52.50401726 122.1929474 44.58488627 66.02783569 17.58314684 LysoPE(0:0/18:1(11Z)) 72.25177785 57.17093282 10.48428375 31.1303588 15.33678109 38.54184207 21.73585348 8.384233171 8.205043008 61.60929059 45.20013258 10.38429531 88.24682072 25.32867761 271.7184641 225.1116296 366.5471503 877.9611195 38.46065308 122.5787362 132.8125191 214.9059543 14.96049736 58.4648648 33.44046323 74.82063262 9.319263755 11.28703056 18.16454178 31.4019194 40.35739075 29.68454801 10.21401863 7.705756473 5.4188981 7.426275451 103.839715 1.96026307 11.92422776 32.64942519 9.834332302 34.61175908 10.15837986 178.9987426 530.6383659 121.1624815 734.5640876 35.5339179 140.8816788 146.6607005 59.82752093 43.04975567 525.6612849 336.4665459 376.0321625 1053.835836 107.8087301 557.4399348 479.5290418 208.8545787 37.01099776 243.0384586 410.5690632 128.0689697 140.801839 36.96036064 LysoPC(15:0/0:0) 356.6710655 40.79710417 14.79825409 23.20337924 8.260033567 105.4781134 9.28967655 7.736725791 4.347547663 71.70267881 10.42835296 4.866765617 581.1322787 90.55769625 1587.960667 818.1888758 493.8954808 132.0408319 27.27745505 329.6913938 130.0421627 252.3024594 76.68787933 200.0088484 55.31024602 40.65497041 28.87299705 38.35603122 31.59146208 14.75548373 30.32252746 86.94291314 31.66614515 3.607544974 6.304550591 4.396470417 18.70643178 1.187772427 11.14875753 40.96854236 5.896894452 60.55825781 23.72084619 643.5982893 424.5484858 502.2958015 543.8682434 72.53447972 394.2762523 78.90481565 122.1381158 86.70636583 344.2172744 175.0944554 668.2948863 1914.078682 196.0748251 211.7862904 632.0843827 186.0998897 132.4100117 1794.00431 843.6867933 99.41175747 126.8317983 19.64788677 LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0) 13.35243058 21.32604475 5.623864405 13.94750228 9.592821428 18.41355802 24.44046128 5.031036188 7.329492454 12.40305606 70.72916847 12.41861407 30.84542304 21.72372046 81.53946634 77.54886649 179.8037704 908.3077903 20.70754128 57.89372941 82.87053679 60.39463347 4.681845759 92.14280467 6.454437821 38.47937059 3.676336171 5.412485233 7.410729119 44.86053737 40.3257709 18.58783436 4.791630607 3.599650119 6.107447772 5.517630752 86.95379771 1.235550672 5.228292378 22.92575824 4.916020933 17.28527148 4.702625592 81.13228845 280.7978767 49.96291643 333.9374435 12.65496471 34.30840918 139.368776 48.08981416 42.28322918 617.6584301 148.5270471 382.6522043 625.541954 67.31278063 70.86689887 599.8341271 161.3977497 20.66595685 63.68708359 103.4545551 39.9102674 77.67170832 30.57630829 LysoPE(0:0/20:3(5Z,8Z,11Z)) 1.283342182 6.703208353 1.686015317 1.103214978 25.93285691 2.260994993 2.441397866 0.30295341 0.31321615 1.803678523 9.330721806 0.272921665 3.224027579 4.311632102 3.017707713 1.729831679 4.847811785 97.06772234 1.230048692 1.442990261 1.473105292 8.976541736 0.257969623 12.96909981 0.411086838 1.46953226 0.205020373 0.402418646 0.56764464 1.292213891 7.815047517 3.294612528 0.71679221 0.203433373 0.534745621 0.191970148 2.028572665 0.094173178 0.304408522 2.009428033 0.880601144 1.615520824 0.357153386 4.518528819 11.73233153 1.192075841 8.923918993 2.828701194 2.170002838 3.311922176 3.692126824 1.804311346 7.528205756 3.209520103 79.12607027 463.4266725 4.284790725 7.036964755 178.4334112 10.93016807 3.071241254 3.440140765 4.638847493 4.299136347 4.300264203 1.973904649 "LysoPE(0:0/20:2(11Z,14Z)) " 0.852521775 0.722002691 0.636560984 0.13370134 5.799560038 0.206386545 0.177348764 0.2119062 0.187335362 2.608085948 0.186659698 0.181044962 1.698848665 0.671609612 2.770504922 2.3121601 2.98810214 7.306860773 0.185866075 0.815826318 0.753488102 1.241958149 0.227189739 2.012813365 0.109896398 0.425704262 0.143586305 0.205279385 0.145532969 0.218260394 0.847444244 0.924797938 0.258908352 0.162801745 0.190766693 0.177248547 0.273715671 0.082524498 0.245052626 0.196777981 0.221377125 0.209463881 0.265282597 1.591855554 2.355873885 0.904296449 1.770877335 0.34036239 1.285787303 0.986566845 0.646281108 0.285273766 2.023770132 0.925251363 19.87850997 99.71533807 1.567676959 1.739306175 36.37723418 2.987071671 0.594063883 1.532545441 2.901370491 0.59843993 1.488365505 0.316762693 LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 17.82266431 3.571403603 1.156910445 4.294480765 3.996225545 3.212766364 4.317852436 0.712152282 0.875494488 9.911280416 6.185859164 0.54042959 65.19918148 8.802190029 36.04521261 37.01341344 40.63391238 75.53850304 4.881794515 40.11231317 10.56205371 31.02071218 9.104219801 44.96810565 11.34012882 5.220990424 3.937613309 3.100110709 3.514264589 4.109032374 7.424542642 6.943294219 4.148827449 1.74842881 1.981923541 2.351931704 2.675311443 0.775378204 5.883511969 3.733573925 3.430738637 5.093751112 6.10135259 173.4307728 115.8709737 26.14876827 14.77601255 9.503611127 14.17166549 7.601481534 6.743279677 4.907328589 26.92955903 45.86649103 66.1631025 130.8862161 10.48366915 26.64509375 119.4236747 12.41113251 6.853932616 79.65718452 79.99586384 9.004199259 8.506777605 4.584833786 LysoPE(22:4(7Z,10Z,13Z,16Z)/0:0) 1.419009977 5.155682709 2.930355098 1.808218588 18.75855453 0.198894255 4.049812332 0.230943313 0.272234696 0.096894605 0.234346536 1.3328542 0.288492466 0.193232262 27.01356088 4.147106895 0.578700858 137.5317028 0.191361537 0.121927475 0.159320074 11.89370386 0.217783672 1.919403818 0.693966264 6.687402631 0.144202372 0.241356716 1.234273747 5.051072473 0.974166085 0.184663806 0.252582441 0.17330585 1.267912081 0.479541899 0.199309434 0.223263999 1.44750284 0.198456377 0.220336598 0.220832755 1.461129732 0.738505392 51.27875387 0.231370325 48.70860061 0.213378198 0.22200864 0.40459029 0.189064636 0.224663784 87.07680558 22.52228416 93.01443364 950.1187624 0.339634068 0.363129697 529.1805603 15.86769136 0.187702223 0.540273346 8.552400233 0.229947712 0.462485716 2.290599528 Deoxycholic acid 3-glucuronide 3.621183558 0.29672058 0.185971207 0.156309515 0.490530547 0.841001975 0.244413303 17.48935434 0.967924469 3.174455939 0.261109652 6.634945116 0.684955948 0.88947718 0.910489958 2.418121451 6.671409558 17.7519917 0.547069902 0.228589171 137.7758137 6.004599845 0.254287673 3.210247187 0.699304973 1.082442613 0.169204716 0.220393307 0.204105965 0.236142264 0.215618439 0.220174118 0.293224842 0.18879797 0.597670807 3.224646727 22.76418374 0.096340498 0.284531169 0.710661129 0.265286768 0.255127688 0.302358541 0.142180967 0.521018382 10.94695557 9.204757905 0.287868921 1.221142763 0.889925793 0.190981188 0.247243763 0.238208251 0.107309124 2.73409051 3.458324248 0.799668988 0.149792591 1.242417383 0.701211117 0.236005617 6.122541296 0.214735277 0.217529607 9.901334666 0.547233891 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z RT [min] Molecular Weight HMDB ID Formula Monoisotopic_Mass Delta(ppm) Methyl acetate 73.02818 0.844 74.03565 HMDB0031523 C3H6O2 74.03677944 15 Pyruvic acid 87.00751 0.834 88.01492 HMDB0000243 C3H4O3 88.01604399 13 L-Lactic acid 89.02314 0.845 90.03041 HMDB0000190 C3H6O3 90.03169406 14 Sulfate 96.9589 14.995 97.9662 HMDB0001448 H2O4S 97.96737924 12 Phosphate 96.96821 1.045 97.97538 HMDB0001429 H3O4P 97.9768951 15 2-Ketobutyric acid 101.02318 0.856 102.03048 HMDB0000005 C4H6O3 102.0316941 12 3-Hydroxybutyric acid 103.03892 1.532 104.04616 HMDB0000011 C4H8O3 104.0473441 11 L-Serine 104.03414 0.777 105.04145 HMDB0000187 C3H7NO3 105.0425931 11 Glyceric acid 105.01816 0.846 106.02538 HMDB0000139 C3H6O4 106.0266087 12 p-Cresol 107.04908 3.946 108.05636 HMDB0001858 C7H8O 108.0575149 11 Pyrocatechol 109.02846 3.833 110.03573 HMDB0000957 C6H6O2 110.0367794 10 Uracil 111.01881 0.855 112.02608 HMDB0000300 C4H4N2O2 112.0272774 11 Cadmium 112.89491 0.777 113.90227 HMDB0003638 Cd 113.9033581 10 L-Proline 114.0549 0.824 115.06233 HMDB0000162 C5H9NO2 115.0633285 9 Fumaric acid 115.00256 0.834 116.00996 HMDB0000134 C4H4O4 116.0109586 9 Methylacetoacetic acid 115.03888 1.988 116.04621 HMDB0000310 C5H8O3 116.0473441 10 5-Aminopentanoic acid 116.0706 0.938 117.07788 HMDB0003355 C5H11NO2 117.0789786 9 Succinic acid 117.01819 1.464 118.02546 HMDB0000254 C4H6O4 118.0266087 10 2-Hydroxyvaleric acid 117.0545 3.016 118.06181 HMDB0001863 C5H10O3 118.0629942 10 Acetophenone 119.04908 4.762 120.05662 HMDB0033910 C8H8O 120.0575149 7 Benzoic acid 121.02843 5.452 122.03569 HMDB0001870 C7H6O2 122.0367794 9 Nicotinic acid 122.02357 1.254 123.03087 HMDB0001488 C6H5NO2 123.0320284 9 Taurine 124.00631 0.809 125.01358 HMDB0000251 C2H7NO3S 125.0146638 9 Thymine 125.03453 1.622 126.04184 HMDB0000262 C5H6N2O2 126.0429274 9 Dihydrothymine 127.0503 0.816 128.05788 HMDB0000079 C5H8N2O2 128.0585775 5 Pyroglutamic acid 128.03424 0.829 129.0416 HMDB0000267 C5H7NO3 129.0425931 8 Tellurium 128.89949 0.759 129.90677 HMDB0001854 Te 129.9062228 4 Citraconic acid 129.0183 0.83 130.02558 HMDB0000634 C5H6O4 130.0266087 8 Ketoleucine 129.05461 3.479 130.06195 HMDB0000695 C6H10O3 130.0629942 8 L-Leucine 130.08629 1.4 131.09358 HMDB0000687 C6H13NO2 131.0946287 8 Glutaric acid 131.03391 1.931 132.04118 HMDB0000661 C5H8O4 132.0422587 8 6-Hydroxyhexanoic acid 131.07025 4.337 132.07757 HMDB0012843 C6H12O3 132.0786443 8 Ornithine 131.08154 0.786 132.08882 HMDB0000214 C5H12N2O2 132.0898776 8 L-Aspartic acid 132.02919 0.833 133.03648 HMDB0000191 C4H7NO4 133.0375077 8 L-Malic acid 133.01318 0.896 134.0205 HMDB0000156 C4H6O5 134.0215233 8 Adenine 134.04616 0.842 135.05346 HMDB0000034 C5H5N5 135.0544952 8 Threonic acid 135.02882 0.858 136.03619 HMDB0000943 C4H8O5 136.0371734 7 2-Methylbenzoic acid 135.04416 5.571 136.05145 HMDB0002340 C8H8O2 136.0524295 7 Salicylic acid 137.02336 5.148 138.03064 HMDB0001895 C7H6O3 138.0316941 8 cis,cis-Muconic acid 141.01836 6.75 142.02564 HMDB0006331 C6H6O4 142.0266087 7 Oxoglutaric acid 145.01335 0.832 146.02093 HMDB0000208 C5H6O5 146.0215233 4 Adipic acid 145.0497 0.876 146.05697 HMDB0000448 C6H10O4 146.0579088 6 D-Glutamine 145.06091 0.796 146.06822 HMDB0003423 C5H10N2O3 146.0691422 6 L-Lysine 145.09735 0.711 146.10462 HMDB0000182 C6H14N2O2 146.1055277 6 L-Glutamic acid 146.04491 0.821 147.05221 HMDB0000148 C5H9NO4 147.0531578 6 D-a-Hydroxyglutaric acid 147.02896 0.831 148.03621 HMDB0000606 C5H8O5 148.0371734 7 Cinnamic acid 147.04417 2.304 148.05145 HMDB0000567 C9H8O2 148.0524295 7 Mevalonic acid 147.06531 0.877 148.07257 HMDB0000227 C6H12O4 148.0735589 7 L-Xylulose 149.04465 0.82 150.0519 HMDB0000751 C5H10O5 150.0528234 6 Hydrocinnamic acid 149.05984 6.359 150.06718 HMDB0000764 C9H10O2 150.0680796 6 Xanthine 151.02525 1.319 152.0325 HMDB0000292 C5H4N4O2 152.0334254 6 Arabitol 151.0602 0.84 152.06774 HMDB0001851 C5H12O5 152.0684735 5 Gentisic acid 153.01836 3.103 154.02569 HMDB0000152 C7H6O4 154.0266087 6 L-Histidine 154.06142 0.768 155.06865 HMDB0000177 C6H9N3O2 155.0694765 5 Orotic acid 155.00905 0.819 156.01664 HMDB0000226 C5H4N2O4 156.0171066 3 Allantoin 157.03592 0.843 158.04319 HMDB0000462 C4H6N4O3 158.0439901 5 Pelargonic acid 157.12244 13.281 158.12971 HMDB0000847 C9H18O2 158.1306798 6 3-Dehydrocarnitine 158.08151 3.425 159.08875 HMDB0012154 C7H13NO3 159.0895433 5 Pimelic acid 159.06549 1.331 160.07277 HMDB0000857 C7H12O4 160.0735589 5 Aminoadipic acid 160.06076 0.827 161.06806 HMDB0000510 C6H11NO4 161.0688078 5 Fucose 163.06038 1.024 164.06797 HMDB0000174 C6H12O5 164.0684735 3 L-Phenylalanine 164.07077 2.307 165.07814 HMDB0000159 C9H11NO2 165.0789786 5 Terephthalic acid 165.0184 3.904 166.02575 HMDB0002428 C8H6O4 166.0266087 5 Arabinonic acid 165.04005 11.173 166.04736 HMDB0000539 C5H10O6 166.0477381 2 3-Phenyllactic acid 165.05489 4.76 166.06217 HMDB0000748 C9H10O3 166.0629942 5 Urate radical 166.01384 5.766 167.02112 HMDB0060260 C5H3N4O3 167.020515 4 Uric acid 167.02016 1.256 168.02749 HMDB0000289 C5H4N4O3 168.02834 5 Dehydracetic acid 167.03419 6.078 168.04147 HMDB0033129 C8H8O4 168.0422587 4 Glycerol 3-phosphate 171.00578 0.931 172.01296 HMDB0000126 C3H9O6P 172.0136745 4 Glycylproline 171.07683 0.828 172.08422 HMDB0000721 C7H12N2O3 172.0847923 3 "9-Oxo-nonanoic acid " 171.10208 5.947 172.10926 HMDB0094711 C9H16O3 172.1099444 4 N-Acetylleucine 172.09724 4.438 173.1045 HMDB0011756 C8H15NO3 173.1051934 4 cis-Aconitic acid 173.00848 0.832 174.01602 HMDB0000072 C6H6O6 174.0164379 2 Suberic acid 173.08127 4.627 174.08853 HMDB0000893 C8H14O4 174.0892089 4 L-Theanine 173.09229 0.82 174.0996 HMDB0034365 C7H14N2O3 174.1004423 5 L-Arginine 173.10373 0.772 174.11103 HMDB0000517 C6H14N4O2 174.1116757 4 N-Acetyl-L-aspartic acid 174.04015 0.864 175.04742 HMDB0000812 C6H9NO5 175.0480724 4 Indoleacetic acid 174.05537 5.588 175.06267 HMDB0000197 C10H9NO2 175.0633285 4 Citrulline 174.08763 0.796 175.09499 HMDB0000904 C6H13N3O3 175.0956913 4 Ascorbic acid 175.02417 1.429 176.03145 HMDB0000044 C6H8O6 176.032088 4 3-Isopropylmalic acid 175.06049 0.854 176.06786 HMDB0012156 C7H12O5 176.0684735 3 Pyrophosphate 176.93538 0.901 177.94263 HMDB0000250 H4O7P2 177.9432255 3 Aesculetin 177.01877 4.024 178.02605 HMDB0030819 C9H6O4 178.0266087 3 Hippuric acid 178.05026 3.984 179.05763 HMDB0000714 C9H9NO3 179.0582432 3 Theophylline 215.03247 0.806 180.06309 HMDB0001889 C7H8N4O2 180.0647255 9 L-Tyrosine 180.06584 1.264 181.07316 HMDB0000158 C9H11NO3 181.0738932 4 9-Methyluric acid 181.03607 1.863 182.04338 HMDB0001973 C6H6N4O3 182.0439901 3 Hydroxyphenyllactic acid 181.04997 3.353 182.05732 HMDB0000755 C9H10O4 182.0579088 3 Mannitol 181.07111 0.811 182.07868 HMDB0000765 C6H14O6 182.0790382 2 Saccharin 181.99098 3.141 182.99836 HMDB0029723 C7H5NO3S 182.9990137 4 p-Cresol sulfate 187.00642 4.615 188.01377 HMDB0011635 C7H8O4S 188.0143294 3 Azelaic acid 187.09692 5.335 188.10429 HMDB0000784 C9H16O4 188.104859 3 Glycylleucine 187.10828 1.662 188.11551 HMDB0000759 C8H16N2O3 188.1160924 3 N-Acetyl-L-glutamic acid 188.05586 1.291 189.06315 HMDB0001138 C7H11NO5 189.0637225 3 5-Hydroxyindoleacetic acid 190.05045 4.372 191.05773 HMDB0000763 C10H9NO3 191.0582432 3 N-Acetyl-L-methionine 190.05382 3.48 191.06109 HMDB0011745 C7H13NO3S 191.061614 3 Citric acid 191.01912 0.847 192.0264 HMDB0000094 C6H8O7 192.0270026 3 Quinic acid 191.05556 0.825 192.06287 HMDB0003072 C7H12O6 192.0633881 3 Gluconic acid 195.052 3.067 196.05924 HMDB0000625 C6H12O7 196.0583027 5 DL-o-Chlorophenylalanine 198.03236 3.227 199.03964 IS C9H10ClNO2 199.040006 / Dodecanoic acid 199.16924 7.671 200.17654 HMDB0000638 C12H24O2 200.17763 5 L-Tryptophan 203.082 3.004 204.08921 HMDB0000929 C11H12N2O2 204.0898776 3 Panthenol 204.12369 2.783 205.13106 HMDB0004231 C9H19NO4 205.1314081 2 N-Acetyl-L-phenylalanine 206.0818 4.748 207.08915 HMDB0000512 C11H13NO3 207.0895433 2 Undecanedioic acid 215.12857 6.639 216.13586 HMDB0000888 C11H20O4 216.1361591 1 3-Hydroxysebacic acid 217.10788 4.805 218.11519 HMDB0000350 C10H18O5 218.1154237 1 Propionylcarnitine 217.13318 0.802 218.14046 HMDB0000824 C10H20NO4 218.1386845 7 Pantothenic acid 218.10316 0.863 219.11087 HMDB0000210 C9H17NO5 219.1106727 1 Monoisobutyl phthalic acid 221.08171 7.436 222.08903 HMDB0002056 C12H14O4 222.0892089 1 Glycyl-Phenylalanine 221.09288 3.012 222.09998 HMDB0028848 C11H14N2O3 222.1004423 2 carnosine 225.09915 0.764 226.10643 HMDB0000033 C9H14N4O3 226.1065903 1 Myristoleic acid 225.18585 11.579 226.19311 HMDB0002000 C14H26O2 226.1932801 1 Myristic acid 227.2014 12.345 228.20878 HMDB0000806 C14H28O2 228.2089301 1 Xylulose 5-phosphate 229.01166 0.908 230.01907 HMDB0000868 C5H11O8P 230.0191538 0 Dodecanedioic acid 229.14444 7.247 230.15174 HMDB0000623 C12H22O4 230.1518092 0 Thymidine 241.08296 2.452 242.09041 HMDB0000273 C15H14O3 242.0902716 1 3-Oxotetradecanoic acid 241.181 8.637 242.18827 HMDB0010730 C14H26O3 242.1881947 0 Cytidine 242.07828 0.826 243.08557 HMDB0000089 C9H13N3O5 243.0855205 0 N-Undecanoylglycine 242.17632 6.798 243.18347 HMDB0013286 C13H25NO3 243.1834437 0 Uridine 243.06223 1.262 244.06985 HMDB0000296 C9H12N2O6 244.0695361 1 Biotin 243.08084 4.108 244.08814 HMDB0000030 C10H16N2O3S 244.0881631 0 Isovalerylcarnitine 244.15549 5.124 245.1628 HMDB0000688 C12H23NO4 245.1627082 0 Deoxyinosine 251.07866 1.704 252.08597 HMDB0000071 C10H12N4O4 252.0858549 0 Daidzein 253.05075 5.859 254.05815 HMDB0003312 C15H10O4 254.0579088 1 Palmitoleic acid 253.21744 12.582 254.2247 HMDB0003229 C16H30O2 254.2245802 0 Palmitic acid 255.23305 13.373 256.24039 HMDB0000220 C16H32O2 256.2402303 1 Glycerophosphocholine 256.0939 0.827 257.10123 HMDB0000086 C8H20NO6P 257.1028244 6 Glucose 6-phosphate 259.02249 0.898 260.02988 HMDB0001401 C6H13O9P 260.0297185 1 gamma-Glutamylleucine 259.13019 3.202 260.13746 HMDB0011171 C11H20N2O5 260.1372218 1 N-Phenylacetylglutamine 263.10403 3.953 264.11128 HMDB0006344 C13H16N2O4 264.111007 1 Threonylphenylalanine 265.11954 3.209 266.12684 HMDB0029068 C13H18N2O4 266.1266571 1 Adenosine 266.08975 1.687 267.09707 HMDB0000050 C10H13N5O4 267.0967539 1 Inosine 267.07379 1.51 268.08107 HMDB0000195 C10H12N4O5 268.0807695 1 3-Oxohexadecanoic acid 269.21259 9.667 270.2199 HMDB0010733 "C16H30O3 " 270.2194948 1 Heptadecanoic acid 269.24875 13.93 270.25603 HMDB0002259 C17H34O2 270.2558803 1 Naringenin 271.06155 6.647 272.0689 HMDB0002670 C15H12O5 272.0684735 2 16-Hydroxy hexadecanoic acid 271.22824 12.238 272.23549 HMDB0006294 C16H32O3 272.2351449 1 alpha-Linolenic acid 277.21744 12.227 278.22477 HMDB0001388 C18H30O2 278.2245802 1 Linoelaidic acid 279.23309 12.829 280.24041 HMDB0006270 C18H32O2 280.2402303 1 Oleic acid 281.24881 13.531 282.25612 HMDB0000207 C18H34O2 282.2558803 1 Guanosine 282.08466 1.515 283.09196 HMDB0000133 C10H13N5O5 283.0916686 1 Xanthosine 283.06879 1.919 284.07604 HMDB0000299 C10H12N4O6 284.0756841 1 Stearic acid 283.26465 10.303 284.27194 HMDB0000827 C18H36O2 284.2715304 1 Luteolin 285.04086 6.043 286.04814 HMDB0005800 C15H10O6 286.0477381 1 Hexadecanedioic acid 285.20755 9.91 286.21483 HMDB0000672 C16H30O4 286.2144094 1 Triclosan 286.94424 10.503 287.95156 HMDB0061385 C12H7Cl3O2 287.9511626 1 (S)-10,16-Dihydroxyhexadecanoic acid 287.22314 8.768 288.23042 HMDB0037798 C16H32O4 288.2300595 1 Aspartame 293.11459 4.187 294.122 HMDB0001894 C14H18N2O5 294.1215717 1 Myrsinone 293.17609 8.374 294.18347 HMDB0040646 C17H26O4 294.1831093 1 15(16)-EpODE 293.21259 10.641 294.22001 HMDB0010206 C18H30O3 294.2194948 2 Dimorphecolic acid 295.22815 11.04 296.23537 HMDB0004670 C18H32O3 296.2351449 1 Ricinoleic acid 297.24371 10.735 298.251 HMDB0034297 C18H34O3 298.250795 1 Retinoic acid 299.20178 11.555 300.20913 HMDB0001852 C20H28O2 300.2089301 1 2-Hydroxystearic acid 299.25928 11.449 300.26669 HMDB0062549 C18H36O3 300.266445 1 Eicosapentaenoic acid 301.21762 12.12 302.22486 HMDB0001999 C20H30O2 302.2245802 1 Arachidonic acid 303.23312 12.691 304.24048 HMDB0001043 C20H32O2 304.2402303 1 5,8,11-Eicosatrienoic acid 305.24896 13.098 306.25626 HMDB0010378 C20H34O2 306.2558803 1 Eicosadienoic acid 307.26462 12.161 308.27189 HMDB0005060 C20H36O2 308.2715304 1 N-Acetylneuraminic acid 308.09897 0.884 309.10633 HMDB0000230 C11H19NO9 309.1059812 1 gamma-Glutamyltyrosine 309.10971 2.641 310.11699 HMDB0011741 C14H18N2O6 310.1164863 2 11-Eicosenoic acid 309.28 11.192 310.28728 HMDB0034296 C20H38O2 310.2871805 0 Phenylalanylphenylalanine 311.14063 4.515 312.1479 HMDB0013302 C18H20N2O3 312.1473925 2 12-HETE 319.22794 10.751 320.23534 HMDB0006111 C20H32O3 320.2351449 1 Uridine 5'-monophosphate 323.02899 0.84 324.03626 HMDB0000288 C9H13N2O9P 324.0358665 1 4-Dodecylbenzenesulfonic Acid 325.18433 13.62 326.19179 HMDB0059915 C18H30O3S 326.1915655 1 Docosahexaenoic acid 327.23322 12.515 328.24058 HMDB0002183 C22H32O2 328.2402303 1 9,12,13-TriHOME 329.23376 6.918 330.24112 HMDB0004708 C18H34O5 330.2406242 1 Docosapentaenoic acid (22n-3) 329.24881 12.83 330.25655 HMDB0001976 C22H34O2 330.2558803 2 15-Keto-13,14-dihydroprostaglandin A2 333.20758 8.911 334.2149 HMDB0001244 C20H30O4 334.2144094 1 Topiramate 338.09186 6.297 339.09914 HMDB0005034 C12H21NO8S 339.0987873 1 Maltose 341.10907 0.815 342.11595 HMDB0000163 C12H22O11 342.1162115 1 Lactitol 343.125 0.806 344.13239 HMDB0040937 C12H24O11 344.1318616 2 3'-AMP 346.056 1.365 347.06328 HMDB0003540 C10H14N5O7P 347.0630843 1 Coutaric acid 348.1933 4.026 349.20058 HMDB0029225 C18H27N3O4 349.2001564 1 Estrone sulfate 349.1095 11.304 350.11681 HMDB0001425 C18H22O5S 350.1187945 6 Prostaglandin E2 351.22128 13.892 352.22856 HMDB0001220 C20H32O5 352.2249741 10 Chlorogenic acid 353.08832 3.649 354.09542 HMDB0003164 C16H18O9 354.0950822 1 MG(18:1(9Z)/0:0/0:0) 355.28568 12.077 356.29292 HMDB0011567 C21H40O4 356.2926598 1 Guanosine monophosphate 362.05124 0.85 363.05844 HMDB0001397 C10H14N5O8P 363.057999 1 N-Linoleoyl GABA 364.28635 11.064 365.29358 HMDB0062334 C22H39NO3 365.2929941 2 Testosterone sulfate 367.15891 7.049 368.16616 HMDB0002833 C19H28O5S 368.1657447 1 Androsterone sulfate 369.17459 7.537 370.18187 HMDB0002759 C19H30O5S 370.1813948 1 LysoPA(0:0/16:0) 409.2348 4.312 410.24208 HMDB0007849 C19H39O7P 410.2433401 3 Calcitriol 415.31747 8.752 416.32521 HMDB0001903 C27H44O3 416.3290453 9 LysoPE(0:0/14:0) 424.24728 7.871 425.25422 HMDB0011470 C19H40NO7P 425.2542392 0 Cysteineglutathione disulfide 425.07065 0.822 426.07792 HMDB0000656 C13H22N4O8S2 426.0879051 23 "Lithocholic acid glycine conjugate " 432.30795 8.757 433.31523 HMDB0000698 C26H43NO4 433.3192089 9 LysoPA(18:2(9Z,12Z)/0:0) 433.23489 8.779 434.24217 HMDB0007856 C21H39O7P 434.2433406 3 LysoPE(0:0/16:0) 452.27829 10.088 453.28587 HMDB0011473 C21H44NO7P 453.2855393 1 Glycocholic acid 464.30225 7.068 465.30952 HMDB0000138 C26H43NO6 465.3090381 1 LysoPC(14:0/0:0) 466.29428 10.719 467.30152 HMDB0010379 C22H46NO7P 467.3011893 1 LysoPE(18:2(9Z,12Z)/0:0) 476.27875 9.674 477.28607 HMDB0011507 C23H44NO7P 477.2855393 1 LysoPE(0:0/18:1(11Z)) 478.29425 10.436 479.30164 HMDB0011475 C23H46NO7P 479.3011893 1 LysoPC(15:0/0:0) 480.30975 11.365 481.31706 HMDB0010381 C23H48NO7P 481.3168394 0 LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0) 500.27869 9.71 501.28613 HMDB0011517 C25H44NO7P 501.2855393 1 LysoPE(0:0/20:3(5Z,8Z,11Z)) 502.29474 9.964 503.302 HMDB0011485 C25H46NO7P 503.3011893 2 "LysoPE(0:0/20:2(11Z,14Z)) " 504.31049 10.555 505.31776 HMDB0011483 C25H48NO7P 505.3168394 2 LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 526.29449 10.129 527.3018 HMDB0011524 C27H46NO7P 527.3011893 1 LysoPE(22:4(7Z,10Z,13Z,16Z)/0:0) 528.31 10.465 529.31731 HMDB0011523 C27H48NO7P 529.3168394 1 Deoxycholic acid 3-glucuronide 567.31531 5.015 568.32258 HMDB0002596 C30H48O10 568.3247478 4 METABOLITES_END #END