#METABOLOMICS WORKBENCH RCulpHill_20190809_082957 DATATRACK_ID:1794 STUDY_ID:ST001240 ANALYSIS_ID:AN002060 PROJECT_ID:PR000830 VERSION 1 CREATED_ON August 19, 2019, 3:51 pm #PROJECT PR:PROJECT_TITLE Trisomy 21 activates the kynurenine pathway via increased dosage of interferon PR:PROJECT_TITLE receptors PR:PROJECT_SUMMARY Trisomy 21 (T21) causes Down syndrome (DS), affecting immune and neurological PR:PROJECT_SUMMARY function by unknown mechanisms. We report here a large metabolomics study of PR:PROJECT_SUMMARY plasma and cerebrospinal fluid showing that people with DS produce elevated PR:PROJECT_SUMMARY levels of kynurenine and quinolinic acid, two tryptophan catabolites with potent PR:PROJECT_SUMMARY immunosuppressive and neurotoxic properties, respectively. We demonstrate that PR:PROJECT_SUMMARY immune cells of people with DS overexpress IDO1, the rate-limiting enzyme in the PR:PROJECT_SUMMARY kynurenine pathway (KP) and a known interferon (IFN)-stimulated gene. PR:PROJECT_SUMMARY Furthermore, we show positive correlations among levels of IFN-inducible PR:PROJECT_SUMMARY cytokines and KP dysregulation. Using metabolic tracing assays, we determine PR:PROJECT_SUMMARY that IFN stimulation causes IDO1 overexpression and kynurenine overproduction in PR:PROJECT_SUMMARY cells with T21, dependent on overexpression of IFN receptors encoded on PR:PROJECT_SUMMARY chromosome 21. Finally, we show a mouse model of DS carrying triplication of the PR:PROJECT_SUMMARY IFN receptors exhibits KP dysregulation. Altogether, these results reveal a PR:PROJECT_SUMMARY mechanism by which T21 could drive immunosuppression and neurotoxicity in DS. PR:INSTITUTE University of Colorado Denver PR:LABORATORY Linda Crnic Institute, Costello Lab, D'Alessandro Lab PR:LAST_NAME Culp-Hill PR:FIRST_NAME Rachel PR:ADDRESS 12801 E 17th Ave L18-9403D, Aurora, Colorado, 80045, USA PR:EMAIL rachel.hill@cuanschutz.edu PR:PHONE 303-724-5798 #STUDY ST:STUDY_TITLE Global Metabolic Analysis Trisomy 21 - Cohort 2 ST:STUDY_SUMMARY A global metabolic analysis comparing the plasma of individuals with and without ST:STUDY_SUMMARY trisomy 21. Cohort 2. ST:INSTITUTE University of Colorado Denver ST:LAST_NAME Culp-Hill ST:FIRST_NAME Rachel ST:ADDRESS 12801 E 17th Ave L18-9403D, Aurora, Colorado, 80045, USA ST:EMAIL rachel.hill@cuanschutz.edu ST:PHONE 303-724-5798 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 0.5 - 76.5 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_1 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_3 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_6 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_7 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_9 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_10 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_13 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_16 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_17 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_19 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_20 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_22 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_25 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_28 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_29 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_31 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_33 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_34 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_35 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_37 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_38 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_39 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_40 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_41 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_42 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_43 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_44 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_46 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_47 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_48 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_49 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_51 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_55 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_56 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_57 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_58 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_59 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_60 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_61 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_62 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_63 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_64 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_67 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_68 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_70 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_71 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_72 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_74 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_75 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_78 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_79 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_80 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_81 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_82 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_83 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_84 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_86 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_87 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_88 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_89 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_91 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_93 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_95 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_96 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_97 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_D21_99 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_2 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_4 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_5 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_8 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_11 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_12 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_14 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_15 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_18 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_21 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_23 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_24 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_26 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_30 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_32 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_36 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_45 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_50 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_52 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_53 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_54 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_65 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_66 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_69 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_73 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_77 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_85 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_90 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_92 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_94 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4pos_T21_93 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_1 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_3 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_6 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_7 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_9 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_10 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_13 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_16 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_17 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_19 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_20 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_22 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_25 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_28 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_29 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_31 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_33 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_34 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_35 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_37 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_38 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_39 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_40 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_41 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_42 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_43 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_44 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_46 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_47 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_48 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_49 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_51 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_55 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_56 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_57 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_58 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_59 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_60 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_61 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_62 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_63 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_64 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_67 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_68 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_70 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_71 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_72 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_74 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_75 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_78 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_79 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_80 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_81 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_82 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_83 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_84 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_86 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_87 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_88 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_89 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_91 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_93 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_95 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_96 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_97 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_D21_99 Cohort:D21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_2 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_4 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_5 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_8 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_11 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_12 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_14 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_15 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_18 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_21 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_23 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_24 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_26 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_30 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_32 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_36 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_45 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_50 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_52 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_53 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_54 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_65 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_66 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_69 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_73 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_77 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_85 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_90 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_92 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_94 Cohort:T21 SUBJECT_SAMPLE_FACTORS - HTP_4neg_T21_93 Cohort:T21 #COLLECTION CO:COLLECTION_SUMMARY All human subjects in this study were consented according to Colorado Multiple CO:COLLECTION_SUMMARY Institutional Review Board (COMIRB)-approved protocols. Written informed consent CO:COLLECTION_SUMMARY was obtained from parents or guardians of participants under the age of 18, and CO:COLLECTION_SUMMARY assent was obtained from participants over the age of 7 who were cognitively CO:COLLECTION_SUMMARY able to assent. Deidentified plasma samples for Cohort 1 were obtained from the CO:COLLECTION_SUMMARY Translational Nexus Clinical Data Registry and Biobank (University of Colorado CO:COLLECTION_SUMMARY Anschutz Medical Campus, COMIRB 08-1276). Additional plasma and WBC samples were CO:COLLECTION_SUMMARY obtained through the Crnic’s Institute Human Trisome Project (University of CO:COLLECTION_SUMMARY Colorado Anschutz Medical Campus, COMIRB 15-2170, www.trisome.org). Plasma was CO:COLLECTION_SUMMARY collected in Vacutainer tubes (EDTA–purple capped or Lithium heparin–light CO:COLLECTION_SUMMARY green capped) and stored at -80°C. Participant medical history was collected by CO:COLLECTION_SUMMARY the respective biobanks. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For plasma analyses, a volume of 20μL of was extracted in 480μL of ice-cold SP:SAMPLEPREP_SUMMARY methanol:acetonitrile:water (5:3:2). Subsequently, these solutions were vortexed SP:SAMPLEPREP_SUMMARY for 30 minutes at 4°C. Insoluble proteins were pelleted by centrifugation (10 SP:SAMPLEPREP_SUMMARY minutes at 4°C and 12,000 g) and supernatants were collected and stored at SP:SAMPLEPREP_SUMMARY -80°C until analysis. SP:SAMPLEPREP_PROTOCOL_ID 3MMneg_method.pdf;3MMpos_method.pdf;4MMneg_method.pdf;4MMpos_method.pdf;5MMpos_method.pdf SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY UHPLC-MS metabolomics analyses were performed using a Vanquish UHPLC system CH:CHROMATOGRAPHY_SUMMARY coupled online to a Q Exactive mass spectrometer (Thermo Fisher, Bremen, CH:CHROMATOGRAPHY_SUMMARY Germany). Samples were resolved over a Kinetex C18 column (2.1x150 mm, 1.7μm; CH:CHROMATOGRAPHY_SUMMARY Phenomenex, Torrance, CA, USA) at 45°C using a 4 minute gradient at CH:CHROMATOGRAPHY_SUMMARY 450μL/minute from 0-100% B (A: 95% water/5% acetonitrile, 5mM NH4OAc; B: 95% CH:CHROMATOGRAPHY_SUMMARY acetonitrile/5% water, 5mM NH4OAc) for negative mode. To monitor possible CH:CHROMATOGRAPHY_SUMMARY technical variability, aliquots of each of the individual samples were combined CH:CHROMATOGRAPHY_SUMMARY to make technical replicates, which were run after every 15 samples. CH:CHROMATOGRAPHY_SUMMARY Additionally, in each experiment, several lysis solution aliquots were run as CH:CHROMATOGRAPHY_SUMMARY blanks for artifact identification. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um) CH:FLOW_GRADIENT 5-95% B CH:FLOW_RATE 450uL/min CH:COLUMN_TEMPERATURE 45 CH:METHODS_FILENAME 4MMpos_method.pdf CH:SOLVENT_A water/0.1% formic acid CH:SOLVENT_B acetonitrile/0.1% formic acid CH:INJECTION_TEMPERATURE 4 CH:ANALYTICAL_TIME 4min CH:CAPILLARY_VOLTAGE 4kV CH:WASHING_BUFFER 10% methanol #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME D'Alessandro Laboratory AN:OPERATOR_NAME Rachel Culp-Hill #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The Q Exactive mass spectrometer (Thermo Fisher Scientific, San Jose, CA, USA) MS:MS_COMMENTS was operated in positive ion mode using electrospray ionization, scanning in MS:MS_COMMENTS Full MS mode (1μscan) from 65 to 975 m/z at 70,000 resolution, with 4 kV spray MS:MS_COMMENTS voltage, 45 sheath gas, 15 auxiliary gas. MS analysis and data elaboration were MS:MS_COMMENTS performed as described74,75. Calibration was performed prior to analysis using MS:MS_COMMENTS the PierceTM Positive Ion Calibration Solution (Thermo Fisher Scientific). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS relative abundance MS_METABOLITE_DATA_START Samples HTP_4pos_D21_1 HTP_4pos_T21_2 HTP_4pos_D21_3 HTP_4pos_T21_4 HTP_4pos_T21_5 HTP_4pos_D21_6 HTP_4pos_D21_7 HTP_4pos_T21_8 HTP_4pos_D21_9 HTP_4pos_D21_10 HTP_4pos_T21_11 HTP_4pos_T21_12 HTP_4pos_D21_13 HTP_4pos_T21_14 HTP_4pos_T21_15 HTP_4pos_D21_16 HTP_4pos_D21_17 HTP_4pos_T21_18 HTP_4pos_D21_19 HTP_4pos_D21_20 HTP_4pos_T21_21 HTP_4pos_D21_22 HTP_4pos_T21_23 HTP_4pos_T21_24 HTP_4pos_D21_25 HTP_4pos_T21_26 HTP_4pos_D21_28 HTP_4pos_D21_29 HTP_4pos_T21_30 HTP_4pos_D21_31 HTP_4pos_T21_32 HTP_4pos_D21_33 HTP_4pos_D21_34 HTP_4pos_D21_35 HTP_4pos_T21_36 HTP_4pos_D21_37 HTP_4pos_D21_38 HTP_4pos_D21_39 HTP_4pos_D21_40 HTP_4pos_D21_41 HTP_4pos_D21_42 HTP_4pos_D21_43 HTP_4pos_D21_44 HTP_4pos_T21_45 HTP_4pos_D21_46 HTP_4pos_D21_47 HTP_4pos_D21_48 HTP_4pos_D21_49 HTP_4pos_T21_50 HTP_4pos_D21_51 HTP_4pos_T21_52 HTP_4pos_T21_53 HTP_4pos_T21_54 HTP_4pos_D21_55 HTP_4pos_D21_56 HTP_4pos_D21_57 HTP_4pos_D21_58 HTP_4pos_D21_59 HTP_4pos_D21_60 HTP_4pos_D21_61 HTP_4pos_D21_62 HTP_4pos_D21_63 HTP_4pos_D21_64 HTP_4pos_T21_65 HTP_4pos_T21_66 HTP_4pos_D21_67 HTP_4pos_D21_68 HTP_4pos_T21_69 HTP_4pos_D21_70 HTP_4pos_D21_71 HTP_4pos_D21_72 HTP_4pos_T21_73 HTP_4pos_D21_74 HTP_4pos_D21_75 HTP_4pos_T21_77 HTP_4pos_D21_78 HTP_4pos_D21_79 HTP_4pos_D21_80 HTP_4pos_D21_81 HTP_4pos_D21_82 HTP_4pos_D21_83 HTP_4pos_D21_84 HTP_4pos_T21_85 HTP_4pos_D21_86 HTP_4pos_D21_87 HTP_4pos_D21_88 HTP_4pos_D21_89 HTP_4pos_T21_90 HTP_4pos_D21_91 HTP_4pos_T21_92 HTP_4pos_D21_93 HTP_4pos_T21_94 HTP_4pos_D21_95 HTP_4pos_D21_96 HTP_4pos_D21_97 HTP_4pos_D21_99 Factors Cohort:D21 Cohort:T21 Cohort:D21 Cohort:T21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:T21 Cohort:D21 Cohort:T21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:T21 Cohort:T21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 5-Phosphoribosylamine 73437.51 66986.38 1256.524 1043.404 27665.79 2577.272 3474.322 8313.023 3833.701 2884.528 2739.049 13887.41 14550.32 23841.06 15517.74 9043.137 17027.23 12311.79 15471.07 14744.24 3271.896 20454.97 15651.96 7988.593 24018.55 15670.65 15101.08 14753.15 9112.845 16984.01 16863.68 23214.02 9545.819 20126.66 10046.87 26229.15 18961.87 15041.65 12938.71 20078.38 9726.848 19883.94 14348.88 18295.02 13769.5 15028.04 15876.72 38146.73 26692.53 19542.67 25439.78 28901.01 15549.66 9733.575 18651.61 30351.7 21760.12 15925.52 21053.72 23212.2 36100.06 23966.59 28904.42 25303.23 12357.92 31344.81 18761.3 15151.28 17822.96 30652.9 15017.85 38520.21 21994.97 12028.45 25987.85 31079.06 24288.88 37769.96 33323.96 33736.27 30936.54 33412.94 14931.62 37856.93 23125.81 33315.78 46621.36 41407.96 13618.94 17360.05 33882.21 22329.87 39332.14 36864.06 39024.87 33256.89 1-3-Bisphosphoglycerate 29936.2 78930.41 73550.27 61585.53 53307.55 33572.97 32320.38 38270.3 26086.01 4117.673 36080.07 45380.22 35403.42 48869.62 49037.03 73686.97 49790.93 25925.79 49396.14 48305.49 67784.19 63557.63 47566.18 71078.8 40703.3 62422.02 58609.67 45518.49 62603.82 40373.4 52270.27 57256.93 59722.25 42837.64 24898.31 64025.55 49047.6 36641.39 44502.84 54246.14 74999.88 64322.06 43771.46 51058.98 73656.98 47719.11 54193.96 48570.64 51833.3 31563.69 47172.25 40088.06 405.9171 52896.48 42989.16 38593.83 32557.35 50283.91 63820.32 48514.06 52530.18 68349.8 62935.14 31536.22 58171.62 76899.33 47730.75 72223.13 47279.82 48188.54 21128.78 48271.13 27934.17 46857.05 51642.03 40271.57 53738.72 34911.18 29426.3 59965.12 54124.77 44536.39 31689.86 16530.71 46161.47 78050.12 42073.75 43418.64 41852.67 42315.12 53303.23 64431.92 58804.05 55198.94 32556.29 17227.32 gamma-L-Glutamyl-L-cysteine 39519.49 68849.95 41921.64 48705.14 62676.04 68004.08 79675.97 96704.24 144810.1 159874 49928.78 42515.65 45828.33 36694.91 53158.39 35783.5 26734.21 34386.2 33724.95 53433.87 33776.51 41462.11 33546.17 21541.66 20378.68 21582.26 25005.13 16386.87 16375.79 35653.47 24409.66 17199.77 34952.84 15934.39 31759.38 37580.12 47841.69 18914.04 31977.4 13620.11 19280.86 44341.56 19096.84 18211.67 34768.36 19358.87 27623.26 38913.73 30346.3 25021.76 19446.21 31927.07 1233 22613.94 17343.64 22431.04 36226.27 18802.48 25335.38 34269.16 43194.79 14466.65 30849.7 30077.37 22917.59 38139.78 33577.41 34351.52 38434.19 39102.72 12953.33 31810.11 68598.27 13083.04 35846.73 20072.05 14455.75 20187.4 19384.05 30518.18 38329.44 28802.03 13979.14 72923.2 30458.61 34223.5 39666.03 18751.5 43414.66 25499.53 35088.57 26939.4 11029.9 40473.67 49135.2 40758.24 L-Homocysteine 8102.643 4738.412 35611.52 2741.126 4788.271 16507.2 7979.316 7321.823 2594.222 10995.47 29453.08 4967.818 78020.2 33974.63 11691.41 17247.63 108558.2 5915.625 34091.9 102270.3 20768.13 69461.65 6883.691 3683.999 20143.55 45683.28 47835.21 68914.74 3319.031 30816.31 106186.8 78239.13 29963.05 57466.37 111605.9 27453.45 188495.6 34502.5 16339.36 27339.49 12767.36 124076.7 49694.97 12958.7 85646.16 12106.04 19269.89 9459.397 9594.702 30675.78 19483.19 6061.078 3565.405 51573.78 2936.984 56661.56 63098.11 97030.69 56978.26 39807.71 34522.82 57918.69 41328.81 55574.21 15422.46 72009.82 41132.83 33975.93 27555.9 116471.7 31884.21 5914.099 25975.02 24021.06 27238.13 69612.81 82176.55 48758.72 19421.02 36333.47 39289.5 10578.8 15337.42 40609.1 21665.21 21863.43 40172.73 30101.07 27579.13 18967.94 27421.88 46823.62 23067.16 61012.02 56336.45 28430.69 beta-L-Arabinose 1-phosphate 82792.2 73237.59 93827.4 89691.82 117208.6 77394.1 73035.93 71516.27 30694.02 13979.72 84271.88 57905.76 69616.65 91672.93 81138.99 91839.95 56780.48 42838.63 77171.79 88349.84 95224.72 76521.09 66701.58 117311.1 78904.51 80675.63 76029.39 72751.54 88365.71 66550.48 77937.09 89126.65 68809.58 83892.98 71177.66 83829.48 113900.7 64341.13 69790.97 72568.84 82154.25 105720.8 66175.26 76935.87 59612.68 65303.83 82688.34 44533.59 55750.23 77902.73 67934.61 60695.86 340.7745 69326.74 65320.78 81955.91 76374.27 77304.58 98338.21 51907.3 65773.41 75693.94 93909.71 50868.86 89520.91 94722.28 81804 76414.8 68478.88 68642.09 434272.2 65964.12 46946.39 64860.83 91177.2 74134.05 70804.57 45418.19 47117.57 46744.6 46285.36 87013.12 63818.9 33290.39 62963 81795.44 49990.98 74000.02 38593.89 50889.96 49728.84 98027.96 62358.2 64605.43 56951.93 26335.68 5-Guanidino-2-oxopentanoate 258230.6 668460.3 280338.6 375874.3 614389.4 388596.8 600346.7 1186637 1441031 1908815 276484 785510 807517.8 780747.5 776870.1 549591.4 887977.8 772454.3 523282.1 877382.9 436632.3 905949.8 737454.8 391608.2 433596 461317 778208.6 736535.7 556376.3 1063676 798042.4 902110.8 791202.8 256794.3 524248 297547.8 820455.4 787991.2 822623.9 849990.7 685154.7 896007.8 768562.4 893496.4 959778.8 786558.5 774125.1 782688.9 396174.4 797049.9 153341.9 593275.2 10044.91 173147.6 723642.8 795303.5 754477.8 850878 770488.8 1071926 1165362 416582 814197.5 1128505 815917.8 954022.2 464192.7 866306.6 840084.6 935632.4 665324.4 1156044 2017778 1030052 837276.2 826901.3 289759.5 965218.2 427013.3 380159.7 1235514 864741.7 309234.3 1749508 942994.9 1077295 688563.2 1065506 1330938 727293 930442.3 764936.6 1221709 328815.6 1574027 896582.2 Indole-3-acetate 22199.7 15640.84 45967.59 30085.08 22992.28 30000.51 14067.14 17840.35 13464.41 11285.45 29781.75 22078.73 46379.92 24739 34668.95 54050.61 33320.43 31802.82 36725.44 38537.56 65737.84 49366.45 45170.71 110126.9 33099.85 44647.48 39920.54 30666 43149.43 31511.56 62280.75 55033.56 82586.96 50835.76 35685.21 60310.09 59407.71 74939.2 53747.06 43392.87 25489.98 117771.6 51478.52 59585.61 43630.68 92534.72 91260.62 38512.53 41243.96 66019.23 69233.24 34397 4809.116 103239.6 47264.53 54301.69 51966.2 142542.2 99890.71 43781.89 41302.81 65882.2 94458.79 46911.88 124868.4 82244.12 116760.3 66197.7 63345.25 90148.77 59576.27 238608.3 45838.22 66860.02 126307.1 173284 60329.32 62840.14 25202.7 69681.18 73374.97 69839.54 142215.1 23346.84 72045.67 45923.36 37548.39 60478.25 39529.84 46330.31 52275.32 52573.34 54541.98 66001.26 34793.89 74912.47 N-Methylethanolamine phosphate 7214508 8962085 13375770 12634340 10006260 6256582 9037651 4573328 2367507 2459823 10639040 8181072 7931324 8312940 10583700 12164080 7279054 4422754 12598720 9615735 8966350 8940815 6492968 10165300 5487386 9819532 11029340 6017862 7399318 4265402 8604949 8461131 8917179 6333012 10528660 9945063 10000960 8522208 5226540 6487992 11771720 9232732 8677928 5997908 5867330 10805980 6627236 7804532 5056290 7389558 4428294 3000359 1476.372 14010260 6945828 6425982 7724370 9990278 12017460 7648016 5895942 9063069 9206451 2754360 10872550 5589028 11433800 13136840 9151663 10169520 11357940 5661634 5531128 11468790 10320450 12137050 7910708 3015197 5274774 7985470 5591098 8394881 12990660 3221736 7781044 7372402 7536368 7208014 3841184 5328066 7058342 13144240 7019808 5290344 5077286 2665470 Sphingosine 1-phosphate 174999.3 130599.7 116038.6 107215 83758.09 96005.12 75826.84 43289.64 44979.55 38625.58 66304.65 51018.96 44953.79 35992.14 33610.25 48175.53 50648.04 46843.14 48577.25 45115.74 46647.81 39027.7 32333.48 61010.82 48699.82 52051.38 42563.79 47168.77 44340.04 35832.01 45742.13 55682.72 57363.5 40700.69 55896.92 40251.42 50390.31 64476.8 48859.61 50169.58 54255.48 42576.61 42397.11 56590.04 49726.8 48044.68 41927.93 40448.84 36544.42 54192.3 46716.89 35833.6 13406.64 43298.66 42958.03 44259.5 52812.52 43309.75 42541.02 33745.14 46422.7 58052.73 73940.6 20569.49 42504.54 41723.82 41258.31 43285.49 47072.17 48694.14 56103.89 31900.48 24212.2 56717.48 46789.06 44813.25 40311.36 35579.77 34455.64 47512.22 29958.95 65108.78 73662.04 26859.7 83127.1 70762.71 87772.45 77689.34 65570.87 71955.12 102048.8 142912.8 73320.8 73372.51 45548.61 30673.9 Hydroxybutyrylcarnitine 3964253 251367.6 2307290 310172.6 184239.9 474824.6 1653802 2114252 2972705 738088.3 226530.9 200796.6 2090292 3832279 4248882 2198308 4980501 2463381 2317984 4490876 21544210 1383989 574957.1 553485.2 2038362 1590009 5223078 814475.1 3588789 697618.1 13384920 2851507 88677.34 2130751 276801.5 4384994 1981284 1725803 109492.6 4310104 929461.5 3872518 1258837 1552739 921088.3 406770.5 1593017 986358.2 4389176 1145017 270048.3 1117151 110271.9 1399228 7091.93 7308042 287824.3 41085.11 2048069 8185074 2509911 7330892 765201 849342.9 380168.3 1306664 14016700 14596260 1059914 4511774 1126815 2564902 3588747 1577628 1566291 2756853 500856.2 1150331 2969615 1921498 1853829 2011291 12923.06 3225461 2694353 314253.5 3259182 458804.3 2155104 3047773 665731.3 2469769 1364347 3795531 751538.9 788876.1 Tiglylcarnitine 51704.56 108391.2 67214.22 53822.96 61429.12 23276.74 106873.5 49046.52 64029.94 38133.92 58441.16 62569.86 40716.3 39413.66 47481.28 36166.23 71787.88 36794.49 23724.49 67537.99 92225.84 55359.03 46483.2 46874.77 48849.11 85472.85 96618.56 31215.83 46640.46 79589.52 46772.74 23068.12 43883.46 33109.71 45924.75 57256.39 71179.96 51197.66 25985 48307.44 61773.97 54210.59 66671.15 54494.64 59816.47 53590.23 55244.42 44955.72 39680.34 49438.18 22896.76 33994.7 56478.71 114306 63438.86 44641.49 50018.46 25068.38 20391.25 52923.16 36431.48 69248.19 50909.44 90912.32 87533.29 70596.63 31950.81 73430.28 45772.29 50351.24 57920.82 68291.62 72698.34 97885.93 59023.01 49960.38 36808.27 34002.56 26287.63 49400.56 32844.21 46829.72 68020.87 43554.02 75240.04 57050.14 38349.7 39658.45 37249.32 34571.64 31205.65 30519.48 54178.38 39474.41 44720.83 43386.98 hexanoyl-L-carnitine 361604 110055.9 227406.7 292144.4 291124.2 146955.4 166215 106157.2 256981 201059.7 179295.3 129242.2 156614.3 100980.7 78994.52 250948 182650.4 85887.27 566530 142239.7 201426.3 213554.1 176086.7 113408.8 316571.9 134496.6 96555.97 165488.4 58487.39 665995.3 183590.4 180226.4 97351.04 177854 265322.1 252679.8 342341.9 283666.8 107343.3 91714.54 178570.6 266316.2 289526 241162.1 219115.4 131098.9 478596.7 228859.9 113656 1375791 45488.04 327467.7 143140.8 208903.5 122369 402486.5 224255.6 141088 99333.16 234221.8 156021.6 195059.3 101338.7 236460 164051.5 353725.6 244883.9 173236 190708.4 134570.7 223038.9 178721 355189 427957.3 280804.8 275455.1 190160.6 235937.2 333297.3 275454.3 155422 202646.2 162471.7 216582.1 422373.4 196938.6 300701.4 128735.8 280466.2 81864.2 134678.4 149095.9 177411 92301.99 230324.8 240041.5 octenoyl-l-carnitine 513680 377796.2 772125.2 213034.2 276314.3 352945.3 630026.5 368707.8 448304.1 686663.4 509142.4 420600.6 436536.4 1053283 975266.8 1255298 514366.7 272362.1 240813.4 451094.5 1152967 570193.6 556190.4 794212.4 245539.1 1030555 609199.4 286434.7 560408.6 533705.6 756861.9 442255.4 327465.5 766247.5 228350.8 453105.5 453344.9 330295.2 455181.1 258472.9 514460.3 833773.6 577676.5 864552.5 707059.8 500759.7 1451477 898150.2 758173.8 933105.2 414764 400464.8 632474.9 520547.3 320836.8 448478.4 649268.4 655652.8 433976.8 860179.8 553679.1 761990.5 582799.8 692930.8 168559 164753.6 465370.5 600908.8 448468.5 560366.2 680477.9 251099.2 1240379 924973.7 1146019 652853.2 864457.9 289177.3 783512 914384.5 345955.1 476046.4 2150616 488763.3 784536.8 841040.3 725755.2 637363.3 272797.9 385542 391788.3 1991271 649244.2 324017.5 855925.1 813538.9 O-Decanoyl-L-carnitine 164781.7 239568.6 186998.5 374497 439986.1 242973.5 675910.4 185361.2 189391 87624.19 125425.4 52702.66 145429.7 132283.3 73620.77 110516.7 173774.5 48193.77 506209.9 378942.5 213001.1 347396.1 195606.2 147275 244341 167376 161323.5 413623.1 73080.4 1022832 437730.2 315191.5 145462.2 265895 170235.4 186168.2 318809.9 64246.56 225594.8 115226.6 155323.6 324673.9 392987.1 403649.9 341224.5 141450.5 163608.6 215828.9 99382.12 250994.1 62581.11 62982.64 228240.3 238968.8 85090.45 114409.1 471943.6 409556.4 67012.15 178231.5 89048.27 376325.2 104745.8 261365.2 347713.3 112382.9 251626.6 109567.9 259440.5 388115.2 157506.2 123985.9 204653.3 253548.5 343440.8 477144.1 259512.5 60573.45 235070.5 169874.9 193677.6 110190.1 91084.35 175998.8 314398.5 448891 212831.7 254628 183424.3 85355.5 102206 301806.7 265384.9 376538 292448.7 206208.5 O-Decenoyl-L-carnitine 178853.3 193682.5 218149.4 166174.3 216170.2 122407.1 348843 143233.8 173667.9 126312.6 135453.1 78226.48 164198.4 186333.3 136859.6 195976.3 118419.9 59682.61 299179.6 237859.9 182741 187999 137829.9 130214 138137.3 228639.4 151683.2 216622.9 94772.52 670454.7 284365.5 219496.7 104869.8 193066.4 82713.59 182906.2 267424.5 86376.96 161140.8 66406.3 144147.1 240086 234802.8 243032.8 230322.6 129666 325600 229477 83492.73 337592.8 80795.63 77734.62 211522.5 146830 74412.15 139430.7 310275 293231.9 85951.91 232288.5 94192.53 219024.2 105777.5 302659.8 138897.4 123365.5 131925.6 99162.84 193798.9 290973.9 183634.2 85205.64 191815.9 253307.6 255381.3 350925.7 205214.9 60335.26 142501.6 176293.3 120850.6 133077.1 165215.6 137212.2 308731 259588.6 195609.9 164459.8 109542.1 112297.1 94277.09 219704.5 165348.2 160513.4 167926.5 192113.3 O-dodecenoyl-carnitine 8085.31 15364.46 19277.36 7502.189 10311.1 11820.58 17594.22 12933.36 11030.99 11163.08 9344.679 4388.88 10607.75 7034.652 4872.136 8078.672 11431.9 4162.171 11174.75 13494.06 6869.499 13986.38 15270.49 13432.35 19716.9 11005.17 12657.77 23733.9 4724.61 39955.67 21170.77 6132.268 9604.984 11477.61 8779.346 11917.59 12169.6 4134.473 6121.767 5233.353 7623.86 13450.78 19166.62 16182.83 10165.67 4659.02 6866.186 6847.669 5870.767 22762.23 5538.9 2699.001 11166.15 16458.02 3296.442 7359.438 21817.98 27018.66 4782.23 9730.082 10920.7 12516.73 10505.1 41201.16 18311.15 6616.93 2761.753 6582.064 12277.14 23997.22 7257.855 6625.447 9764.854 13890.64 18330.29 28785.48 18109.08 4851.544 12949.3 10331.77 4902.004 5040.062 2347.117 15542.09 24617.35 24495.87 11536.66 16754.3 8162.768 14478.86 12063.1 15095.98 13911.85 22825.93 20663.35 14290.53 Hexadecenoyl-carnitine 533368.6 399020.6 509524.1 582360.5 529063.4 428384.2 404654.1 296193.2 244546.5 124793.9 728864.2 461121.9 662608.8 286197.4 325925 316365.4 820166.1 821372.7 465972 693683.9 529483.2 461688.7 609692.8 744308.5 703084.8 476286.3 569551.9 514074.2 206959.7 1030757 777516.8 181881.2 346835 551264.1 469295.7 580525.4 447378.2 398640.3 69242.98 463852 162697.4 299854.5 468313.4 532079.8 311439.8 263373.3 275498.2 300227.2 646288.1 928090.3 344893.2 235084.1 333247.9 773225.5 233323.7 623522.2 564736.8 312029.2 458178 467423.4 512866.1 321311.5 452491.1 1026789 694638.7 606405.7 165644.1 674743.9 269797.7 656699.8 628444.9 556862.1 704530.6 603217.5 1254445 669837.3 745488.7 391982.4 750907.3 397024.3 420122.8 482286.7 430220.7 695638.7 1116581 761871.7 581573.6 784461.7 460583.2 1058230 796477.4 507338 613876.1 858912 561049.4 651008.4 Octadecanoyl-L-carnitine 0 478024.3 493796.7 518134 438666.4 788052.7 927109.8 730430.1 1284136 658334.2 914707.7 797023.4 1229970 955426.8 1001562 936962.2 1166191 910257.8 1209070 600677.5 682079.9 555466.6 985486.3 743161.2 387331.7 195659.1 211590.3 246283 232436.1 249566.6 1395211 596299.3 1509615 1114773 787332.5 764649.1 679870.6 730539.8 1410044 1081556 714491.5 1311866 1043463 1415453 1275649 1234415 131921.8 1062498 1118696 1404261 1470442 2468979 598787.1 726205.2 1080622 1375097 1054348 1564960 1342026 708434.6 1034994 4241.391 1010172 1062443 684662.1 580911.9 1402320 1173801 1203989 1606954 1169406 1268226 1039938 829901.7 232606.6 1009.203 738737.3 258220.1 345105.8 503206.5 750030 844653.8 812342.7 501552.1 245152.9 171535 198096.4 236907.1 241023.2 295027.6 914.1892 200742.3 196986 178735.2 239833 455896.8 Linoleoyl-CoA 133929.9 62692.93 55017.53 96495.78 65657.7 44824.58 51549.66 50587.97 76708.52 56080.94 136316.5 74858.35 80236.03 46730.21 42735.45 41161.93 63580.95 135512.4 34084.64 58113.99 121524.7 48787.84 29987.25 21437.89 34132.02 97541.82 139335.6 19084.99 20023.53 62880.33 69134.54 26161.1 42298.43 33615.69 24492.48 47856.05 40105.52 31087.48 19031.06 55096.53 115528.2 34007.14 262491.2 27091.82 33631.44 30418.87 69900.09 63362.84 33697.14 74195.41 31710.73 41747.41 51582.43 159926.9 35245.42 79899.75 69020.85 30486.86 17881.58 24494.13 55881.49 17775.96 27724.23 46426.8 6940.971 25364.17 32603.42 39654.2 24742.61 59520.37 26266.46 24415.5 76929.18 129439.1 117818.3 11514.37 55399.12 36963.18 89037.71 45043.88 46121.88 86124.22 232485.2 43527.86 84824.61 38808.28 75940.52 30994.08 34618.46 90079.2 35661.05 67414.2 125066.4 18654.48 25202.31 117222.7 Acetylcarnitine 85797130 70604100 78328530 96278590 104376000 55417240 62294080 54278360 51538500 32622980 71832070 70823390 55313170 59475880 47381960 57704410 97141600 50498860 70806050 82054940 77686320 55044620 56718500 57888770 72695560 92597610 63890940 68838330 50503530 101548900 126047900 60061210 43304600 66895960 56453480 92153570 90040990 51985900 27939300 67762980 39674320 53318410 68194420 58434150 45472500 48160430 70079850 63779950 73528380 140534200 55533480 61841230 48303130 66046330 39885940 69612340 68219460 38162860 56884590 69772680 53592400 50262820 64749390 155012500 60042780 104512000 110283600 100934200 37563600 73396970 66730610 58066460 75026360 105692400 80447160 65727370 56928540 46832880 66293660 82599860 64114500 72005610 127395700 59633940 75377560 76476300 56996300 43113500 49860520 84631370 55904960 71753830 54054860 54940640 41347670 56207080 Propionylcarnitine 14333420 14213730 15706020 10852760 11101160 3233774 18464200 4438878 10174680 7626518 11544930 10333580 6773574 7613440 6312180 5246390 19133720 9935536 4214053 14651930 12014500 7964660 7286394 8082986 10834070 16301480 8607267 9710879 7412014 20548270 9575466 4750066 13376870 15272940 7221678 12565700 9313317 9707174 4102495 10855410 13804360 10568700 15617130 7550494 5893528 9148768 10771210 9237391 9544510 11345690 7560910 7511974 7138870 10400800 8778801 13151720 14254100 4584784 7590552 11660100 5768512 12853490 9560493 10775490 5710494 13311370 8987742 7779204 11692760 15583020 10898080 8731655 9995614 17077100 9440160 7284064 6891394 7213418 8650359 12216740 4740021 9461976 9260014 7610034 18716770 9350557 6427618 4329256 9058005 12396410 10585750 7059360 7563650 4799452 4672522 6933410 Butyrylcarnitine 283671 257828.7 484725.2 334430.5 267275.6 119564.2 141045.5 79913.59 179197.6 95027.38 175380.3 133587 244605.1 151206 150276.2 285602.1 279700.8 89884.6 80042.98 234255.9 363167 169362.6 200201.2 185174.1 252384 849593 831165.6 166950.1 108288.8 291224.5 332735.7 86675.6 96004.84 161659.8 215520.5 206919.2 325294.4 235754.8 58249.17 194477.3 254610.1 428863 342149.5 176097.8 165551.4 121298.4 184680.5 122684.5 171386.4 295290.8 59479.62 226712.6 369064.2 267349.3 320027.7 213802 620879.7 94315.97 103130.2 200400.1 201883.9 317787 130990 297489.8 169404.6 497040.9 148384.2 194073.3 473518.8 156461.9 408796.8 248030.9 236614 386952.6 254194 185370.2 118665 200939 198317.2 93868.81 143538.5 181061 703651.8 236949.8 270429.3 314150.6 246322 142500 207572.1 225635.1 114344 115420.5 214118.4 119396.3 152730 113093.9 Isovalerylcarnitine 94781.32 198082.3 296892.6 325085.7 265217.8 121034.6 95195.7 66725.71 121884.9 84576.12 102474.8 95038.19 112015.3 123871.5 101552 125085.1 163699.7 86201 60823.69 131956.1 96439.24 188704.2 165795.1 67071.73 156456.9 324604.4 179051.3 100956.1 82909.16 208105.1 59208.01 60668.79 84048.84 71179.79 151610.4 168568.8 78932.17 104846.4 41673.91 86679.76 125068.9 154908.5 99925.4 74182.24 119453.9 142098.9 121368.9 105518.6 86382.49 214939.3 45723.84 54182.35 106866.9 111503.9 188295.8 111641.8 287162.4 58636.46 5825.417 100198.6 104400.6 163554.3 66982.12 55225.68 147968.4 256571.5 109344.1 306818.4 140924.3 55020.55 124673.2 184661 97390.79 180347.9 117152.9 97588.5 81435.89 113982.2 136583 51628.64 80611.4 58816.39 271941.5 125331.3 198294.1 122991.2 116509 65130.14 98040.54 111592.6 62621.08 46677.73 83808.85 48396.38 56860.38 84499.33 Octanoylcarnitine 325183.8 260029.2 275437.6 451417.2 452150.6 216753.8 589844.4 172101.7 273420.8 167122 214992 136746 174236.3 163686.2 131709.7 252326.3 228707.7 112612.9 819709.2 335788.5 372245.3 314439.9 218569.4 168546.7 293037.5 264612.8 217955.9 354007.5 120311.5 1107881 369586 313303.3 154461.3 295258.8 235358.6 318417.8 367651.6 188744.7 273738.2 131623.3 190467.1 376478.3 568641.6 504315.8 382536 219062.1 455256.4 321872.8 138757.9 919776.8 108228.5 204162.3 326596.8 280358.6 167483.6 327687.8 548690.8 501732.5 104711.8 349840 161008.8 386952.2 148773 433536.4 368073.2 325151.6 304515.5 247913.3 312266.5 415827.8 254122.6 203468.6 410015.1 437584.3 474856.4 417031.5 349999.6 133934.6 301842 280798.2 254947.9 243797.6 185244.2 260576.2 477624.2 406886.5 318456.7 284607.2 298604.9 128754.4 144365.1 324719.9 316125.3 329632.4 375341.6 303103.3 Myristoylcarnitine 44404.92 54238.96 32767.81 57133.64 50268.68 45989.39 58978.89 31292.3 58944.68 41959.12 120729.9 149880.7 38557.54 253160.1 292330.7 237066.8 190543.5 45314.38 176696.4 55832.3 114744 80642.19 47402.39 35335.87 64513.58 60415.99 56732.76 67854.37 18118.26 92158.91 134107.7 122656.4 189515.5 389969.2 33184.48 268995.3 186299.1 218379.1 124810.4 566615.8 156119.2 394680 428026 357126.3 379571.6 276410 440867.6 395086.3 647084.3 908420.6 315989.2 261163 344881.5 453601.5 240674.4 582685.9 554816.2 180144.2 296520.3 331005.5 472311.2 284379.5 276447 270808.2 675921.2 541073.3 909589.2 514885 286556.1 246723.4 305605.7 152437.1 217299.6 456813.2 262516.2 52264.78 26516.97 30182.61 105077.4 89806.1 105687.9 48074.43 15238.37 31085.91 48788.55 52738.95 24039.12 35706.15 48395.82 26805.42 26406.78 55193.94 31326.21 28141.21 25874.85 46496.81 Palmitoylcarnitine 2488199 3592774 1630388 1147754 2543285 1555314 1223357 1617607 400451.3 756132.7 503467.8 1835836 1718296 2541757 490940.8 573693.2 2513160 2572102 1501521 1549468 3259524 1266328 1213557 1219105 1397533 2834731 2907587 4252050 3728571 1016686 873726.8 2643964 754134.6 569688.6 1206202 1505053 1185608 1559433 977759 342409.6 1161124 675312.3 1089678 1142033 816866.8 93219.65 877767.9 953321.4 1052460 1396900 2241622 691246.8 914698.6 920463.3 2084067 715573.3 1722612 1802707 694775.3 1545941 5085.015 1441401 1031760 1117230 1069020 1646927 1343536 1266433 1497544 926281 2040717 1523810 1304030 2816119 3459.471 4294946 1565498 2069821 2021258 2301384 1102122 2898368 2490732 1084492 2970995 3481766 2989028 1548539 1690790 4897.986 2708480 2089667 2598888 3961945 2682741 1479643 Glycocholate 139956.7 599458 206038 148239.7 327366.6 229918.5 163858.3 74848.06 151898.7 592999.4 679017.9 413493.1 247761.6 134637.6 116049.1 554460.2 104148 750242.8 173829.7 389719.1 44029.56 671601.6 138014.4 864159.3 430309.9 417636.5 227549.1 75188.49 192825.9 79332.84 126833.2 99851.04 201426.3 157527.5 607278.2 241493.7 655006.5 216760.6 116373.2 618981.7 187856.8 372736.6 318783.5 902620.5 159555.4 512902.2 146286.7 63248.23 557507.9 144506 215604.5 153464.1 7656.413 779134.4 356238 266322.9 454339.8 1951186 1958871 626143 144246.1 311751.4 706002.7 237435.4 769640 461913.1 471838.8 236220.3 681025.9 250986.5 488394.8 67979.83 294389.7 127951.1 166376.6 53651.57 365563.4 831675.2 26065.84 116137.7 235872.1 701627.7 575722.9 116770.5 526339.1 275812.7 278963.2 143407.7 252062.1 270177.2 324827.8 437966.9 137607.4 180031 29759.18 114673.3 Taurocholate 632.4989 16765.87 15887.77 16473.66 20175.53 24181.41 31448.73 26056.98 18113.08 12020.35 1453.407 25889.24 24029.16 27077.5 15340.59 1036.318 30713.67 18002.05 27479.93 22102.85 2610.15 21739.06 14709.84 19116.35 53651.53 30677.59 35411.11 19747.7 38522.22 73324.79 21716.81 25662.81 25461.79 21445.33 23780.15 40997.94 31819.43 20683.29 31012.16 25480.4 26254.86 20902.99 27648.52 20657.76 691.3611 17715.06 27249.67 28461.88 19030.76 19212.76 40007.02 31215.97 33910.72 269280.6 63520.06 15835.04 51924.84 34236.28 19484.77 965.709 37034 35053.77 68592.46 90856.73 22537.13 58699.11 97155.95 25080.66 67146.65 61937.53 63214.74 98696.65 95585.41 40702.59 254092.5 72901.62 37812.01 80604.99 52497.86 33595.77 67633.74 68384.85 50850.25 143111.4 76249.27 125689.5 106040.1 107963.3 806.9313 78458.2 117262.7 111577.1 75777.38 123108.5 151887.5 197601.5 Taurochenodeoxycholate 2863.708 1664.536 6048.066 2271.121 4824.684 1313.031 2323.284 5124.473 1432.221 991.1234 1009.606 1724.849 1732.167 1327.963 1822.366 976.1765 872.0391 5037.759 3516.552 4372.804 537.878 9645.308 4241.022 11541.28 4550.659 9181.819 3419.152 1659.037 906.7781 648 801.2 1576.095 1092.016 1062.495 2051.295 6821.402 2426.016 5052.559 5634.763 5172.706 2620.971 16121.38 3048.728 2715.299 4637.993 1716.624 1009.287 4180.539 1310.805 1497.712 4052.687 2256.021 1242.384 894.7329 2365.986 4822.5 2261.7 5040.452 7893.616 4011.885 1160.204 5001.968 2567.844 3656.101 6120.234 12675.62 8043.613 2151.28 8525.411 7135.289 20342.09 3208.241 3025.616 1120.335 993.2432 10392.32 2706.343 994.598 5887.337 2024.35 871.5349 828.4738 1162.78 5781.048 6887.679 1829.683 1360.559 3377.5 1098.816 1163.87 12959.96 2178.462 829.866 21859.62 1330.366 599.386 Glycodeoxycholate 409644 588698.8 560001.2 493574.5 486826.6 1076905 932438.3 247941.4 180321.2 412108.4 1472334 873426.2 1059946 173364 274435.5 1418527 270956.5 570689.9 305587.2 667453.6 152447.8 843567.5 150776.7 938137.3 466118 899460.7 400907.4 328282.2 623308.1 129493.2 262687.8 184980.3 379452.5 430930.6 811095.4 609546.8 517439.9 349697.9 183751.3 591898 346171.6 496243.7 439941.4 950643 209979.7 743041.6 193132.1 226465.3 268004.7 230423.1 461789.5 206953.4 1369 1352753 206485.5 430621.6 476635.7 2631453 1718821 531298.7 130727.4 496424.3 793665.5 250384.7 661306.6 650390.8 1225982 410912.5 754061.1 132999 751249.9 102560.2 384289.4 362076.8 358517 189531 602761.2 818009.7 59419.41 136472.3 302583.6 669827.4 832717.2 128208 589540.9 179003.5 363949.4 127185.6 310046 276095.9 443038 2424495 293272.3 324802.1 54968.61 193314.4 Pentobarbital 14829.71 10983.79 16185.63 3410.747 7039.576 4704.216 7060.234 10565.84 7102.5 6104.215 5271.751 4974.128 15011.54 7250.3 10674.54 10729.59 5459.177 4351.3 9077.648 48702.17 9383.692 14912.07 13075.97 30926.19 14141.85 7925.465 12059.95 7219.15 6346.111 8002.337 3514.856 6462.875 8346.535 3349.584 8200.575 15107.26 7746.23 17084.41 21643.94 15045.95 6319.66 8640.009 3961.959 2849.934 9662.012 5068.11 29565.33 5822.738 4299.487 11281.81 4087.369 7720.916 1723.569 20478.48 3926.082 10960.99 3862.728 11915.38 9331.653 5042.328 3721.163 5401.288 2698.488 9415.276 2117.13 3966.106 3751.135 43659.93 8188.556 10796.73 32936.38 2171.096 2987.203 26022.57 3921.682 3139.12 3593.463 8431.434 2752.855 3013.654 16718.08 4753.656 2697.989 3580.682 4778.076 24580.64 9409.843 3120.535 7079.227 9553.699 11931.89 7491.849 6559.844 11028.59 7214.306 5079.886 Methylenediurea 50069.08 30887.67 33838.58 101208.6 103086.4 66901.66 87788.35 88077.31 74366.16 45773.86 80371.4 57637.7 8616.835 58313.51 18317.59 91169.44 151045.3 111432.3 102116.2 135840.9 88410.95 82018.63 108058.4 76347.93 55858.93 57438.77 41333.93 63042.16 39008.79 121686.1 39009.56 52479.07 149226.7 70153.38 27414.86 47398.22 6198.204 58602.56 89265.84 51469.52 38936.14 9006.313 94250.97 80423.34 95234.19 28678.34 63836.56 39707.1 126600.8 111204.8 151236.4 96519.94 530.8311 20576.38 146379.6 119156.5 29535.29 50135.06 23908.6 44079.02 73403.01 56195.54 72089.7 345680.6 33897.03 28979.62 85267.91 95043.05 34943.46 22381.46 1557.993 126803.1 61995.73 25405.83 39352.6 7161.474 48149.96 97676.35 41780.04 16750.94 129247.7 79919.59 185515.5 131890 54725.86 64952.23 133861.1 37720.87 138429.1 110751.1 126132.5 114612.3 96466.43 34356.95 49444.72 28035.23 N6-Methyl-L-lysine 111970.7 242511.7 305011.1 39863.59 42199.76 72459.39 234018.5 358585.3 67882.4 302867.6 61206.38 55075.88 85885.05 64536.03 52810.41 61956.53 423384.5 162316.6 227508.5 86344.55 339739.2 342516.6 43600.61 70547.29 89741.34 92790.41 104202.6 78656.55 71184.2 47452.14 55252.24 68405.32 135627.6 90444.16 350090.4 54002.45 432020.8 80905.84 63328.11 110698.4 40403.39 84345.15 577464.6 119366 142282.2 49152.06 45595.74 52687.84 74365.61 93985.95 168161.7 58045.53 2652.732 135107 238273.2 355727.1 284726.9 348329.3 135564 69136.35 62765.93 72424.16 51711.42 123088.9 91013.52 98051.59 315605.3 64513.33 113083.1 78865.69 382580.9 252779.9 98055.46 94268.38 147119.5 483989 106425.7 247300.3 276519.5 76892.06 49937.2 73315.46 71204.01 216676.6 80818.34 474235.2 372604 87637.65 63053.23 75190.43 119255.5 82956.78 86827 468384 282055.9 71388.38 2-Oxo-7-methylthioheptanoic acid 840467.8 624044.2 798756.6 1139004 692399.2 728016.6 1310619 856743 652904.5 533411.9 964155.1 745931.9 715672.3 1333937 960760 1328568 1396040 1051625 676879.8 1242967 1092241 800306.5 806377.2 1349741 756487.4 1296694 954395.4 816283.7 1003649 668553.7 887439.8 1053246 1092058 1020054 1137174 781087.9 836458.7 761117.6 257398.9 1318876 815105.5 762708.8 812742.5 596911.5 816203.1 732072.3 910923.3 547614.6 772790.6 1296908 1156367 628006.6 578 834365.3 712945.8 425964.9 945448 808351.2 1000024 639787.3 663924.8 926127.3 1437296 801754.3 1104908 822283.8 924831.9 1045700 958208.3 724842 1469552 1062890 216918.1 850221.4 396678 561316.3 554077.4 750602.2 712587.8 607424.2 615545.3 1065069 1039604 594097.3 603669.8 213744.8 476079.2 575094.2 673223.8 977182.2 954074.4 813840.3 688707.6 639949.3 620072 442254.5 L-Homocitrulline 19239.47 2910.615 26223.88 7482.583 10089.88 4589.565 14571.78 5632.425 3334.604 11321.17 5280.157 5688.164 6626.83 5980.796 15562.38 3556 15426.45 5959.484 1215.159 5657.99 7752.783 5678.904 8433.021 5414.451 4633.041 7721.173 20576.55 13438.85 4886.824 1056.755 5156.393 24947.09 17607.81 5081.591 4567.541 13701.37 10119.58 9826.803 4991.264 4215.789 6149.698 2859 2007.018 12045.96 2830.788 4589.72 1623.254 3379.053 1922.942 48591 47281.49 49581.29 3932.701 10528.55 2799 950.6252 4934.202 2890 1285.685 11895.61 4121.257 10938.99 28577.13 139419.5 13623.58 13899.73 11553.59 28971.85 4379.66 4094.986 203064 5719.443 797.739 5717.809 6588.529 1301.547 4723.931 7612.875 5083.784 9745.555 7052.553 806.1841 14132.56 2890 3995 1800.844 12814.8 7953.212 10738.62 21254.77 1516.183 3142.733 3612.045 17011.53 13207.87 18295.61 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID HMDB ID PubChem ID quantitated m/z retention times 5-Phosphoribosylamine C03090 230.043 3.786656 1-3-Bisphosphoglycerate C00236 266.9691 0.678444 gamma-L-Glutamyl-L-cysteine C00669 251.0701 0.6824774 L-Homocysteine C00155 136.0427 0.7070203 beta-L-Arabinose 1-phosphate C03906 231.0288 0.6562731 5-Guanidino-2-oxopentanoate C03771 174.0852 0.6927844 Indole-3-acetate C00954 176.0704 1.887462 N-Methylethanolamine phosphate C01210 156.0421 0.6706091 Sphingosine 1-phosphate C06124 380.2552 3.771472 Hydroxybutyrylcarnitine HMDB13127 248.147 1.749753 Tiglylcarnitine HMDB02366 244.1542 1.746989 hexanoyl-L-carnitine HMDB00756 260.1855 1.804009 octenoyl-l-carnitine 70679121 286.201 1.84919 O-Decanoyl-L-carnitine HMDB00651 316.2477 2.018722 O-Decenoyl-L-carnitine 314.232 1.95477 O-dodecenoyl-carnitine HMDB13326 342.2637 2.128054 Hexadecenoyl-carnitine HMDB06317 398.3261 3.794127 Octadecanoyl-L-carnitine HMDB00848 428.3725 1.937443 Linoleoyl-CoA C02050 HMDB01064 424.3411 1.873156 Acetylcarnitine C02571 204.1228 0.6981296 Propionylcarnitine C03017 218.1385 0.6979925 Butyrylcarnitine C02862 232.1542 1.691353 Isovalerylcarnitine HMDB00688 246.1697 0.7253786 Octanoylcarnitine C02838 288.2166 1.891097 Myristoylcarnitine HMDB05066 372.3104 3.740146 Palmitoylcarnitine C02990 400.3412 2.116468 Glycocholate C01921 466.316 1.942693 Taurocholate C05122 516.3046 1.863863 Taurochenodeoxycholate C05465 500.3041 1.913076 Glycodeoxycholate C05464 450.3203 2.069458 Pentobarbital C07422 227.1386 1.748524 Methylenediurea C06381 133.0736 0.683515 N6-Methyl-L-lysine C02728 161.1284 0.648225 2-Oxo-7-methylthioheptanoic acid C17220 191.0762 0.625657 L-Homocitrulline C02427 190.1185 0.6961303 METABOLITES_END #END