#METABOLOMICS WORKBENCH RCulpHill_20190813_075052 DATATRACK_ID:1798 STUDY_ID:ST001242 ANALYSIS_ID:AN002064 PROJECT_ID:PR000831 VERSION 1 CREATED_ON August 19, 2019, 8:23 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: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 3, CSF ST:STUDY_SUMMARY global metabolic analysis of CSF from individuals with and without trisomy 21. 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 - SPIN_5pos_D21_51-L15-181 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_52-L15-195 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_53-L16-009 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_54-L16-033 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_55-L16-048 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_56-L16-056 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_57-L16-086 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_58-L16-087 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_59-L16-107 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_60-L16-145 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_61-L16-146 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_62-L16-153 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_63-L16-202 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_64-L16-208 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_65-L17-032 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_66-L17-090 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_67-L17-125 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_68-L17-131 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_69-L17-170 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_70-L17-207 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_71-L17-210 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_72-L17-235 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_73-L17-246 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_74-L17-274 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_75-L17-276 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_76-L17-292 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_77-L18-020 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_78-L18-021 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_79-L18-028 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_80-L18-044 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_81-L18-098 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_82-L18-130 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_83-L18-162 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_84-L18-170 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_85-L18-197 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_86-L18-205 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_87-L18-238 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_88-L18-302 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_89-L18-303 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_90-L18-314 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_91-L18-342 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_92-L19-006 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_93-L19-007 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_94-L19-014 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_95-L19-015 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_96-L19-016 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_97-L19-032 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_98-L19-065 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_99-L19-080 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_D21_100-L19-114 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_1-L15-158 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_2-L15-171 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_3-L15-188 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_4-L15-189 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_5-L16-010 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_6-L16-026 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_7-L16-038 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_8-L16-057 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_9-L16-058 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_10-L16-065 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_11-L16-076 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_12-L16-077 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_13-L16-116 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_14-L16-127 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_15-L16-128 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_16-L16-234 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_17-L16-241 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_18-L17-074 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_19-L17-095 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_20-L17-132 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_21-L17-145 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_22-L17-153 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_23-L17-160 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_24-L17-191 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_25-L17-192 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_26-L17-194 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_27-L17-201 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_28-L17-211 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_29-L17-226 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_30-L17-236 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_31-L17-245 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_32-L17-291 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_33-L17-293 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_34-L17-300 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_35-L18-007 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_36-L18-022 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_37-L18-029 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_38-L18-030 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_39-L18-042 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_40-L18-051 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_41-L18-059 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_42-L18-061 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_43-L18-062 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_44-L18-087 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_45-L18-100 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_46-L18-113 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_47-L18-133 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_48-L18-152 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_49-L18-171 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5pos_T21_50-L18-275 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_51-L15-181 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_52-L15-195 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_53-L16-009 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_54-L16-033 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_55-L16-048 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_56-L16-056 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_57-L16-086 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_58-L16-087 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_59-L16-107 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_60-L16-145 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_61-L16-146 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_62-L16-153 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_63-L16-202 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_64-L16-208 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_65-L17-032 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_66-L17-090 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_67-L17-125 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_68-L17-131 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_69-L17-170 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_70-L17-207 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_71-L17-210 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_72-L17-235 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_73-L17-246 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_74-L17-274 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_75-L17-276 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_76-L17-292 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_77-L18-020 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_78-L18-021 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_79-L18-028 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_80-L18-044 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_81-L18-098 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_82-L18-130 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_83-L18-162 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_84-L18-170 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_85-L18-197 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_86-L18-205 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_87-L18-238 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_88-L18-302 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_89-L18-303 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_90-L18-314 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_91-L18-342 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_92-L19-006 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_93-L19-007 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_94-L19-014 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_95-L19-015 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_96-L19-016 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_97-L19-032 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_98-L19-065 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_99-L19-080 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_D21_100-L19-114 Cohort:D21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_1-L15-158 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_2-L15-171 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_3-L15-188 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_4-L15-189 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_5-L16-010 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_6-L16-026 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_7-L16-038 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_8-L16-057 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_9-L16-058 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_10-L16-065 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_11-L16-076 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_12-L16-077 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_13-L16-116 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_14-L16-127 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_15-L16-128 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_16-L16-234 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_17-L16-241 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_18-L17-074 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_19-L17-095 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_20-L17-132 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_21-L17-145 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_22-L17-153 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_23-L17-160 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_24-L17-191 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_25-L17-192 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_26-L17-194 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_27-L17-201 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_28-L17-211 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_29-L17-226 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_30-L17-236 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_31-L17-245 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_32-L17-291 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_33-L17-293 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_34-L17-300 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_35-L18-007 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_36-L18-022 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_37-L18-029 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_38-L18-030 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_39-L18-042 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_40-L18-051 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_41-L18-059 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_42-L18-061 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_43-L18-062 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_44-L18-087 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_45-L18-100 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_46-L18-113 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_47-L18-133 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_48-L18-152 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_49-L18-171 Cohort:T21 SUBJECT_SAMPLE_FACTORS - SPIN_5neg_T21_50-L18-275 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 Cerebrospinal fluid #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For CSF analyses, a volume of 20μL of was extracted in 180μL 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. For quantitative analysis of kynurenine pathway (KP) SP:SAMPLEPREP_SUMMARY metabolites, supernatants were spun in a Speedvac until dry and resuspended in SP:SAMPLEPREP_SUMMARY 0.1% formic acid in water as previously described (PMID: 30213797, 30143553). #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). 20uL of supernatant was injected for each sample. Samples were CH:CHROMATOGRAPHY_SUMMARY resolved over a Kinetex C18 column (2.1x150 mm, 1.7μm; Phenomenex, Torrance, CH:CHROMATOGRAPHY_SUMMARY CA, USA) at 45°C using a 5-minute gradient at 450μL/minute from 0-100% B (A: CH:CHROMATOGRAPHY_SUMMARY 95% water/5% acetonitrile, 1mM NH4OAc; B: 95% acetonitrile/5% water, 1mM NH4OAc) CH:CHROMATOGRAPHY_SUMMARY for negative mode. To monitor possible technical variability, aliquots of each CH:CHROMATOGRAPHY_SUMMARY of the individual samples were combined to make technical replicates, which were CH:CHROMATOGRAPHY_SUMMARY run after every 15 samples. Additionally, in each experiment, several lysis CH:CHROMATOGRAPHY_SUMMARY solution aliquots were run as 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 0-100% B CH:FLOW_RATE 450uL/min CH:COLUMN_TEMPERATURE 45 CH:METHODS_FILENAME 5MMneg_method.pdf CH:SOLVENT_A 95% water/5% acetonitrile, 1mM NH4OAc CH:SOLVENT_B 95% acetonitrile/5% water, 1mM NH4OAc #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME D'Alessandro Lab 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 NEGATIVE MS:MS_COMMENTS The Q Exactive mass spectrometer (Thermo Fisher Scientific, San Jose, CA, USA) MS:MS_COMMENTS was operated in negative 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 Negative Ion Calibration Solution (Thermo Fisher Scientific). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS relative abundance MS_METABOLITE_DATA_START Samples SPIN_5neg_T21_1-L15-158 SPIN_5neg_T21_2-L15-171 SPIN_5neg_T21_3-L15-188 SPIN_5neg_T21_4-L15-189 SPIN_5neg_T21_5-L16-010 SPIN_5neg_T21_6-L16-026 SPIN_5neg_T21_7-L16-038 SPIN_5neg_T21_8-L16-057 SPIN_5neg_T21_9-L16-058 SPIN_5neg_T21_10-L16-065 SPIN_5neg_T21_11-L16-076 SPIN_5neg_T21_12-L16-077 SPIN_5neg_T21_13-L16-116 SPIN_5neg_T21_14-L16-127 SPIN_5neg_T21_15-L16-128 SPIN_5neg_T21_16-L16-234 SPIN_5neg_T21_17-L16-241 SPIN_5neg_T21_18-L17-074 SPIN_5neg_T21_19-L17-095 SPIN_5neg_T21_20-L17-132 SPIN_5neg_T21_21-L17-145 SPIN_5neg_T21_22-L17-153 SPIN_5neg_T21_23-L17-160 SPIN_5neg_T21_24-L17-191 SPIN_5neg_T21_25-L17-192 SPIN_5neg_T21_26-L17-194 SPIN_5neg_T21_27-L17-201 SPIN_5neg_T21_28-L17-211 SPIN_5neg_T21_29-L17-226 SPIN_5neg_T21_30-L17-236 SPIN_5neg_T21_31-L17-245 SPIN_5neg_T21_32-L17-291 SPIN_5neg_T21_33-L17-293 SPIN_5neg_T21_34-L17-300 SPIN_5neg_T21_35-L18-007 SPIN_5neg_T21_36-L18-022 SPIN_5neg_T21_37-L18-029 SPIN_5neg_T21_38-L18-030 SPIN_5neg_T21_39-L18-042 SPIN_5neg_T21_40-L18-051 SPIN_5neg_T21_41-L18-059 SPIN_5neg_T21_42-L18-061 SPIN_5neg_T21_43-L18-062 SPIN_5neg_T21_44-L18-087 SPIN_5neg_T21_45-L18-100 SPIN_5neg_T21_46-L18-113 SPIN_5neg_T21_47-L18-133 SPIN_5neg_T21_48-L18-152 SPIN_5neg_T21_49-L18-171 SPIN_5neg_T21_50-L18-275 SPIN_5neg_D21_51-L15-181 SPIN_5neg_D21_52-L15-195 SPIN_5neg_D21_53-L16-009 SPIN_5neg_D21_54-L16-033 SPIN_5neg_D21_55-L16-048 SPIN_5neg_D21_56-L16-056 SPIN_5neg_D21_57-L16-086 SPIN_5neg_D21_58-L16-087 SPIN_5neg_D21_59-L16-107 SPIN_5neg_D21_60-L16-145 SPIN_5neg_D21_61-L16-146 SPIN_5neg_D21_62-L16-153 SPIN_5neg_D21_63-L16-202 SPIN_5neg_D21_64-L16-208 SPIN_5neg_D21_65-L17-032 SPIN_5neg_D21_66-L17-090 SPIN_5neg_D21_67-L17-125 SPIN_5neg_D21_68-L17-131 SPIN_5neg_D21_69-L17-170 SPIN_5neg_D21_70-L17-207 SPIN_5neg_D21_71-L17-210 SPIN_5neg_D21_72-L17-235 SPIN_5neg_D21_73-L17-246 SPIN_5neg_D21_74-L17-274 SPIN_5neg_D21_75-L17-276 SPIN_5neg_D21_76-L17-292 SPIN_5neg_D21_77-L18-020 SPIN_5neg_D21_78-L18-021 SPIN_5neg_D21_79-L18-028 SPIN_5neg_D21_80-L18-044 SPIN_5neg_D21_81-L18-098 SPIN_5neg_D21_82-L18-130 SPIN_5neg_D21_83-L18-162 SPIN_5neg_D21_84-L18-170 SPIN_5neg_D21_85-L18-197 SPIN_5neg_D21_86-L18-205 SPIN_5neg_D21_87-L18-238 SPIN_5neg_D21_88-L18-302 SPIN_5neg_D21_89-L18-303 SPIN_5neg_D21_90-L18-314 SPIN_5neg_D21_91-L18-342 SPIN_5neg_D21_92-L19-006 SPIN_5neg_D21_93-L19-007 SPIN_5neg_D21_94-L19-014 SPIN_5neg_D21_95-L19-015 SPIN_5neg_D21_96-L19-016 SPIN_5neg_D21_97-L19-032 SPIN_5neg_D21_98-L19-065 SPIN_5neg_D21_99-L19-080 SPIN_5neg_D21_100-L19-114 Factors Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 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:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Adenosine 194216.80 156920.80 86924.71 126504.90 218486.20 149704.00 150379.60 168668.50 108008.20 107087.00 202502.80 142474.50 150806.10 270067.90 184297.80 130499.40 210904.80 134531.80 181506.80 150000.20 204475.50 211147.90 117225.50 166673.20 154319.40 143934.70 136499.80 183931.70 104604.10 258222.70 106638.40 192782.50 162384.80 147187.00 185426.80 166404.80 113092.00 64886.48 117650.70 197314.40 129222.90 111130.70 165372.90 140236.30 163514.20 185653.30 87095.16 117845.40 234098.40 110127.70 176544.60 190344.60 125766.30 203174.30 132609.70 159489.00 239943.20 251390.10 145947.30 155988.80 186933.80 211988.10 145404.20 164091.50 93342.59 162861.50 180929.80 177851.80 130062.10 138317.80 187175.80 112061.40 186577.90 141133.20 186347.50 128083.40 244185.90 200530.00 171620.90 224019.20 162801.50 315355.60 199263.10 131238.10 289798.00 115186.80 127998.10 106292.10 218448.70 106331.20 121332.80 125497.00 148286.30 151655.00 157168.00 108703.30 198784.10 155847.20 170595.20 189995.40 Inosine 726310.20 898654.50 756729.40 634749.00 595348.00 1106826.00 707597.20 414431.40 594635.90 1024437.00 594241.20 779970.90 646766.80 824360.50 542908.20 647282.80 855131.60 897747.20 444668.10 737258.00 698671.20 652096.60 727042.90 711673.60 708990.20 1002818.00 586965.80 755812.60 628087.60 796598.80 719115.60 566926.10 790444.00 641854.50 538943.00 771931.00 690349.10 668102.20 529718.20 574456.80 852199.10 468783.30 700532.70 894267.30 689995.90 791060.60 1302046.00 530095.00 547879.30 513597.50 893291.20 381927.00 823821.50 622322.50 639350.50 602725.50 1121511.00 696953.00 584430.80 486043.40 519500.80 614272.90 991993.50 851947.80 620058.60 407838.00 604903.40 611666.90 661512.90 458526.70 780953.40 417287.10 637965.60 781982.20 958054.70 779152.40 564652.90 612410.20 678420.80 560401.30 670774.70 1154795.00 721478.50 524687.40 567460.70 393488.70 455379.90 696167.30 498394.00 926735.20 505132.70 595959.20 905932.20 612875.30 600352.40 759003.50 695449.80 906845.50 452268.30 759938.20 5-Hydroxyisourate 302536.50 162184.50 253860.80 252535.70 291786.10 91511.55 229600.90 91371.99 212338.30 400161.10 171380.80 204286.10 263593.40 287418.60 273063.80 226541.10 274029.30 115498.00 212372.30 214022.00 428198.80 172329.80 576054.80 587767.20 314164.50 184408.70 247985.60 650255.20 247583.10 238885.90 398819.00 333619.20 148777.30 604104.60 97117.21 354856.70 313510.40 198387.60 372920.50 299367.10 824342.80 303672.70 342559.80 298187.30 373829.30 204068.90 298947.30 401101.80 354894.30 291682.60 161483.00 39428.78 366110.20 223589.50 298251.80 333271.80 333510.40 138896.60 426781.80 209425.40 82051.73 131602.00 679092.90 198532.40 187843.10 236477.00 154394.60 359479.50 113498.40 119778.40 441981.30 176362.20 182123.70 493173.00 229576.50 222614.80 17810.61 195996.80 512446.30 212602.50 346860.20 239192.90 441338.30 327867.80 142602.30 224230.90 233607.80 429500.80 113547.60 184248.60 147480.90 127794.20 273708.00 141219.70 421769.10 120023.00 89311.41 225291.20 104019.90 358291.20 Urate 1787038.00 476623.00 2376849.00 1483993.00 831231.80 1178980.00 1633741.00 1345274.00 2197717.00 1536560.00 1749154.00 2201993.00 1220410.00 2201400.00 753897.70 914265.80 2601762.00 1643881.00 658016.80 2956712.00 1562502.00 1010309.00 1855022.00 2803825.00 1565310.00 1648288.00 1230851.00 4078260.00 1005551.00 2133380.00 1637475.00 1939973.00 977998.40 4235416.00 1632731.00 1689719.00 1110454.00 1533992.00 1840682.00 1427719.00 3885814.00 1496026.00 1445792.00 1485418.00 1335016.00 1124929.00 1327834.00 3193180.00 2595528.00 1345252.00 1038768.00 1522832.00 1484251.00 1119742.00 611099.70 1722628.00 1089938.00 2379010.00 1518024.00 1259292.00 444310.00 471503.90 2913917.00 1116124.00 635246.50 1138846.00 1850435.00 1426637.00 2053901.00 1318664.00 1923450.00 514597.30 894185.30 1754745.00 1343784.00 2088958.00 1382552.00 641241.60 2227400.00 1017793.00 1197565.00 2836995.00 2810098.00 1417124.00 1140979.00 1150107.00 955651.50 2347248.00 2292905.00 914234.00 562372.20 721324.80 1134218.00 933727.80 1349272.00 626629.60 1348598.00 2881312.00 3308070.00 1563495.00 D-Glucose 64125240.00 61757640.00 72028740.00 47259840.00 56646160.00 63695120.00 71786900.00 46060400.00 62188720.00 78968300.00 71700970.00 64461440.00 57136560.00 55254650.00 62247180.00 70306660.00 67251840.00 69445880.00 68965690.00 65453340.00 65832770.00 67442870.00 74688290.00 81338140.00 78042780.00 68579140.00 50824630.00 51619020.00 61482540.00 54177950.00 58341450.00 63484920.00 70140300.00 64054350.00 68584700.00 59733370.00 60080240.00 56403940.00 70811670.00 75329530.00 57760030.00 56384050.00 69211740.00 116708200.00 69210730.00 64500270.00 110563100.00 55616480.00 75375580.00 61707780.00 58588270.00 60351020.00 65958250.00 57504280.00 69490010.00 77329820.00 72969400.00 62022990.00 65652000.00 63026970.00 60660980.00 63092110.00 60715950.00 47623920.00 61485440.00 50138470.00 72902940.00 68222990.00 64833110.00 60874230.00 64332130.00 49460150.00 71747080.00 63059490.00 92485320.00 69490600.00 63349080.00 58352770.00 68113380.00 56968560.00 69283930.00 107026000.00 69034980.00 64571420.00 63896270.00 57222430.00 57607880.00 68071140.00 60516940.00 69339190.00 57879370.00 56353260.00 78641270.00 55759480.00 77573780.00 65095840.00 66652780.00 98426050.00 64323850.00 66422790.00 D-Glucose-phosphate 75726.76 63251.06 91266.40 35491.37 39161.95 101635.30 107288.30 50876.99 54660.11 24667.87 89493.29 72448.84 47124.20 131563.60 136407.00 46975.49 67032.04 68851.77 71495.02 79176.21 56497.76 91852.68 93220.66 81821.05 44440.34 104853.50 78002.41 46046.00 64879.59 123514.70 92331.16 61408.25 15328.32 51636.33 63981.47 52725.25 33383.82 73092.33 45736.39 65663.05 67151.30 67465.68 22663.42 37562.86 82809.09 78400.19 37524.64 105858.70 62917.46 52593.80 40288.52 33545.56 66727.63 98859.40 88636.66 71312.22 8290.43 27199.62 51067.58 52225.97 71494.10 116241.50 39399.05 92401.59 65163.47 48758.72 55772.96 76555.53 36196.32 77244.42 64983.11 55708.92 68766.58 73467.77 48322.39 46459.78 36943.31 50312.95 36180.06 49792.97 70397.45 47994.61 94536.18 58459.41 46961.75 63389.94 43037.00 24331.05 66791.96 60776.65 57314.64 42236.40 11415.62 66984.65 14971.58 30667.06 48105.21 91020.56 54162.10 41475.38 D-Glyceraldehyde 3-phosphate 91271020.00 73092010.00 98105720.00 103645100.00 81761640.00 82420250.00 88443500.00 100803300.00 88610050.00 80547100.00 89155320.00 105005500.00 94892260.00 122957400.00 82590010.00 77880260.00 111623500.00 69325060.00 116166200.00 109791800.00 67988340.00 89440090.00 117894500.00 76566430.00 86704310.00 108584100.00 94672800.00 95095270.00 64056130.00 123567000.00 125259100.00 94161640.00 89908230.00 76542570.00 118808400.00 70023350.00 84784270.00 108891200.00 73713670.00 95493220.00 87668340.00 83793910.00 85285450.00 84571050.00 83707960.00 75261060.00 133360300.00 113589100.00 91288250.00 96552260.00 101257300.00 145636700.00 92526980.00 113950800.00 107044300.00 155136100.00 74049040.00 83789260.00 83684950.00 143253600.00 84992740.00 101980800.00 75401860.00 104022400.00 74864090.00 117837800.00 89592620.00 100336100.00 94269000.00 91081540.00 104175900.00 74576660.00 93331220.00 74169140.00 65842860.00 113814100.00 119419600.00 101831100.00 77936810.00 74873820.00 78724400.00 102634500.00 76914840.00 161948600.00 102045300.00 90740300.00 95331320.00 166239600.00 108164300.00 77905090.00 97552790.00 82665300.00 101431600.00 102221300.00 88252000.00 91560620.00 104143000.00 75112740.00 103372600.00 84821690.00 Phospho-D-glycerate 156125.20 125862.90 177800.30 251105.60 139655.00 152503.30 187157.00 146439.20 139292.20 146444.60 179954.80 137973.40 210530.90 190023.20 165439.30 149677.40 191958.50 133946.80 237421.30 180343.50 102883.90 143902.70 223882.10 135245.20 179560.40 154006.90 176376.90 183922.90 135847.10 189062.00 245754.00 142131.30 139659.70 155140.40 178777.70 151457.30 183161.60 191890.00 153354.50 173149.80 160465.20 124744.10 170065.20 151893.10 164614.20 152194.90 233400.90 195711.60 155254.80 177557.00 185873.70 204034.80 160684.50 291248.40 228009.20 228679.60 135979.50 125007.90 155166.80 255138.80 162094.90 182393.80 111097.40 181700.90 154605.70 174080.90 156774.70 250645.70 134110.80 133157.60 169166.10 132384.50 166395.60 123026.80 159734.80 184383.90 192758.00 236972.40 158580.00 154062.00 91945.02 136981.60 130395.20 315489.80 205448.90 158678.30 192435.20 335536.10 155312.30 174594.00 182502.60 144525.00 219000.70 206417.00 195824.70 160781.90 197643.00 138575.10 184197.10 140332.80 Pyruvate 6354832.00 6894214.00 8600834.00 5017856.00 7035112.00 9277972.00 8178420.00 10111610.00 8124394.00 11617320.00 8465601.00 9231721.00 7699786.00 9254053.00 6751550.00 7723986.00 9437687.00 10112190.00 6164870.00 8174454.00 7254058.00 7549626.00 8191912.00 6394274.00 7327044.00 11340290.00 7488282.00 6761212.00 5013050.00 6808184.00 6878162.00 5510372.00 8003330.00 9696357.00 8358192.00 8216394.00 6809378.00 7185720.00 5907146.00 7779626.00 6975046.00 6283170.00 7280476.00 8626971.00 5125362.00 7484276.00 11044920.00 7762896.00 5250425.00 8563426.00 7875838.00 7035232.00 5933942.00 6221802.00 5139416.00 6103562.00 10250230.00 9746907.00 6681858.00 6221206.00 4773966.00 5971738.00 6084642.00 6302606.00 6254732.00 6736866.00 7542774.00 6452862.00 7548650.00 7561698.00 9086626.00 5527928.00 6242346.00 7818160.00 8047906.00 9011091.00 9586064.00 5240256.00 5888016.00 5905134.00 6722766.00 13092990.00 9159853.00 6053860.00 5049132.00 5864722.00 6173364.00 6400310.00 8374360.00 9142733.00 4226566.00 5904654.00 8231856.00 6644836.00 8029314.00 7472264.00 8383348.00 7975614.00 7345224.00 7473126.00 Lactate 71679930.00 57772400.00 66378780.00 49867300.00 64446280.00 79206050.00 65857790.00 86940250.00 76096900.00 92170750.00 74725140.00 79995320.00 69764030.00 90198490.00 68052550.00 78739890.00 92206860.00 79425850.00 60856560.00 72386120.00 69400730.00 70810010.00 75798010.00 67339690.00 73968120.00 87614460.00 64703530.00 70264100.00 50089190.00 59484480.00 62926480.00 62830500.00 78306780.00 89932000.00 81215700.00 71278530.00 76099900.00 71020440.00 69301140.00 78445440.00 58284390.00 59486600.00 73734600.00 75840190.00 64416300.00 85638600.00 89278690.00 75232220.00 63602120.00 68256440.00 74328360.00 75939740.00 59584850.00 63763790.00 61820680.00 55664600.00 87072280.00 63702000.00 64253760.00 70979620.00 61027960.00 54750430.00 63032020.00 60696140.00 66020290.00 69646150.00 64535390.00 66604130.00 66952990.00 73986440.00 86568900.00 70316160.00 55516190.00 70988620.00 72480870.00 89075180.00 88013900.00 49525490.00 64363440.00 64047740.00 75014940.00 118427600.00 79085580.00 63175950.00 47760950.00 55357290.00 63962060.00 68799980.00 79443100.00 70540570.00 48497920.00 55693520.00 77023190.00 65531460.00 69996570.00 58518010.00 66652780.00 85841700.00 69307770.00 68659800.00 Mannitol 4000298.00 2472844.00 3048461.00 3474521.00 4661084.00 4858530.00 3696879.00 2733531.00 2996882.00 3253668.00 4688002.00 3610539.00 3260646.00 4126406.00 3291803.00 4191314.00 4910444.00 3754406.00 5944814.00 4173905.00 4528446.00 4336880.00 5580454.00 5629186.00 5033922.00 4167263.00 2772603.00 4283034.00 2856543.00 4906880.00 3423388.00 5256394.00 7664808.00 3262773.00 4207180.00 3488877.00 3654274.00 3794401.00 4318960.00 6736086.00 3618419.00 4502849.00 5055032.00 10935680.00 4964941.00 3532045.00 5453335.00 2732007.00 6519012.00 2791903.00 4400590.00 2792676.00 4540802.00 6240368.00 4060619.00 6124342.00 4964100.00 3781966.00 3565880.00 4052920.00 4539265.00 5440148.00 5331814.00 3966022.00 3696949.00 4212790.00 5335122.00 4908664.00 3021221.00 2774582.00 5099790.00 3393056.00 5415228.00 4197184.00 6172648.00 3776286.00 5290496.00 4283580.00 4910558.00 4562444.00 5164812.00 12598420.00 4115207.00 4643726.00 5866994.00 3869593.00 3406721.00 5133036.00 3788473.00 4314718.00 4421984.00 3955466.00 5540316.00 3858296.00 4146416.00 4826924.00 4321744.00 5251794.00 3676212.00 5784054.00 D-Ribose 1742743.00 1596928.00 1930179.00 1516010.00 1945061.00 1737557.00 1770760.00 1354755.00 1444272.00 1873791.00 1818162.00 1612446.00 1390457.00 1368125.00 1593769.00 2349269.00 1662848.00 1811418.00 1866310.00 1765377.00 1934822.00 1913694.00 2233702.00 2516221.00 2198777.00 1725302.00 1736354.00 1743103.00 2033950.00 1600557.00 1592951.00 1932340.00 1995780.00 1688805.00 1767439.00 1724075.00 1751280.00 1544473.00 1811731.00 2210745.00 1954097.00 1865906.00 1989719.00 3057334.00 1944221.00 1756182.00 2919920.00 1569304.00 2046670.00 1722075.00 2033512.00 1632625.00 2006403.00 1592926.00 1919625.00 2058901.00 2146274.00 1638010.00 1759985.00 1637322.00 1756456.00 1675863.00 1974556.00 1536372.00 1726108.00 1574936.00 1812789.00 1988124.00 1482108.00 1428090.00 1907981.00 1407103.00 2056403.00 1759281.00 2417265.00 1833525.00 1526295.00 1736981.00 1904030.00 1936430.00 1723564.00 2774853.00 1701663.00 1864382.00 1802127.00 1555104.00 1943459.00 1751350.00 1432414.00 2041681.00 1597347.00 1663942.00 2238522.00 1580445.00 2011071.00 1570892.00 1607005.00 2417404.00 1605721.00 1951113.00 D-Rhamnose 4508072.00 2216742.00 1930136.00 4664342.00 3671728.00 3386482.00 3539266.00 1778765.00 1594362.00 3115416.00 3915625.00 2321000.00 2581000.00 399939.20 3443184.00 1595429.00 2701237.00 2371046.00 3317589.00 1183478.00 4502296.00 3536551.00 6282886.00 4685986.00 2911999.00 3531797.00 2410994.00 3981794.00 4406418.00 3213449.00 4929446.00 4854556.00 2864835.00 3644236.00 2086044.00 5693960.00 3044229.00 6530180.00 4620542.00 4290214.00 1821324.00 2637882.00 4122707.00 984055.50 3990582.00 2767274.00 2517766.00 2395145.00 4224128.00 3951287.00 4330968.00 1319435.00 2221851.00 1101127.00 2308202.00 2002218.00 4492398.00 1339839.00 2311779.00 3035510.00 3615895.00 4852822.00 3090230.00 2023326.00 1510932.00 3064450.00 2199671.00 2612405.00 3115338.00 1606158.00 2219812.00 2469826.00 1789736.00 3686343.00 179034.40 3620594.00 2468188.00 2157479.00 4317922.00 4626383.00 2890387.00 795615.00 3279478.00 1234783.00 2150339.00 2831679.00 2946060.00 4282132.00 2004922.00 3832285.00 3003157.00 3646374.00 3397482.00 3769080.00 1634651.00 2545465.00 2850546.00 1448150.00 1293987.00 2699926.00 D-Arabitol 3021769.00 2119208.00 1879957.00 2914419.00 6867062.00 3030915.00 3085030.00 1863058.00 1765957.00 1748779.00 3610695.00 2329209.00 1833098.00 2613859.00 2479662.00 5002126.00 3983138.00 2160991.00 6083128.00 2349325.00 5202282.00 4309132.00 4279154.00 5283322.00 4015162.00 2632407.00 3191344.00 3838248.00 2703924.00 4722302.00 3292081.00 5236908.00 5278588.00 2563374.00 3155972.00 2933379.00 3161868.00 3998623.00 2366401.00 4779338.00 2446222.00 3239101.00 4251496.00 3622284.00 3004455.00 3357537.00 2974336.00 2009169.00 4010934.00 1810300.00 3475940.00 2543068.00 5257506.00 5668674.00 3016636.00 3836460.00 4631362.00 3307596.00 2398353.00 2987441.00 4750476.00 7663438.00 3818781.00 3859719.00 2426828.00 4053550.00 2588617.00 4026500.00 1962598.00 2107438.00 3903684.00 2609539.00 3927766.00 3415513.00 2290457.00 1931008.00 3463533.00 3099005.00 3669103.00 5356512.00 3257401.00 4861194.00 4461454.00 4515684.00 4622576.00 3160236.00 3441847.00 3327033.00 2872864.00 2866567.00 2840603.00 3377051.00 3436364.00 3753552.00 2371126.00 2935681.00 3210903.00 2257729.00 2731631.00 5287684.00 Citrate 33038910.00 16776940.00 44824040.00 13247960.00 21962020.00 48779850.00 31370060.00 10177550.00 11258300.00 41810530.00 27996710.00 40532410.00 26521070.00 50564050.00 12959610.00 31008500.00 47969820.00 28833560.00 4803454.00 24488520.00 35039010.00 21607040.00 81872440.00 80914860.00 12985080.00 66114870.00 31374370.00 65992540.00 18433720.00 28941270.00 44428880.00 35354110.00 64849430.00 65310160.00 37169230.00 50030690.00 26088010.00 46360040.00 28426570.00 25007360.00 83515010.00 32812860.00 16455670.00 18964240.00 29463020.00 28432610.00 20999370.00 38061200.00 40239230.00 37116000.00 10578450.00 18822170.00 43899760.00 60423920.00 42603180.00 47408050.00 23834450.00 26675950.00 23371660.00 22236360.00 22320040.00 39756190.00 42958040.00 25127270.00 7437204.00 35028900.00 29331190.00 35776280.00 28216780.00 11987060.00 22196020.00 10890580.00 22693780.00 24339940.00 23754540.00 49544050.00 16226030.00 14114510.00 25230860.00 33251700.00 31510420.00 35691840.00 50949970.00 33440500.00 34469050.00 50241400.00 21887110.00 36336110.00 28501740.00 34070860.00 15639770.00 36605840.00 56783840.00 33409630.00 25090770.00 31676370.00 35015380.00 33611850.00 41722840.00 27075600.00 2-Oxoglutarate 1482013.00 1082140.00 1263150.00 1128080.00 816216.00 1376930.00 1785162.00 968083.00 1027115.00 248233.00 1425696.00 1042952.00 616676.40 1247192.00 1298990.00 1254115.00 1320982.00 1060567.00 1000734.00 1127940.00 963520.30 1233628.00 1640062.00 1198182.00 918206.20 1427614.00 1115955.00 913586.20 946471.80 1558181.00 1379183.00 1395709.00 1007532.00 1375680.00 1579140.00 772176.70 904953.80 1112448.00 1047656.00 1078118.00 1255982.00 982927.00 981814.70 863872.20 919969.70 1276278.00 1031174.00 1408834.00 1171404.00 1141654.00 846828.40 700845.30 1188779.00 1369834.00 1567693.00 1041226.00 237166.10 521184.80 996981.20 908742.30 1089167.00 1423680.00 638652.20 1342163.00 1177470.00 936068.80 1308851.00 983321.20 781130.00 1115799.00 982469.20 614990.20 904003.70 962155.80 761771.20 1121668.00 792553.70 874259.50 879830.70 1266735.00 1506894.00 1132398.00 1242110.00 1005571.00 951194.70 1149952.00 866510.00 831147.80 963632.20 1227256.00 892311.40 746401.30 601326.70 1194529.00 417431.70 953784.70 1151834.00 1429605.00 823222.30 757504.20 Succinate 701140.00 1313992.00 640467.80 1146790.00 1041016.00 410470.40 1175987.00 1007328.00 425295.00 432319.30 812067.80 821915.70 665975.00 756292.80 582632.60 1303488.00 572720.70 508387.50 1466520.00 352259.20 1321890.00 1190388.00 1068055.00 1370679.00 1459829.00 1769873.00 1267447.00 1165142.00 1167722.00 967319.80 1406894.00 1182755.00 1577226.00 642679.60 726367.30 1134339.00 1189172.00 1375119.00 1351301.00 1573040.00 1272615.00 1348811.00 1325511.00 1290637.00 1126042.00 983033.90 1530762.00 433093.20 1125457.00 1306946.00 1141506.00 856169.50 1157989.00 1619510.00 542549.20 1248594.00 498982.20 494183.20 1081866.00 1020508.00 939757.70 577125.90 891448.50 1208373.00 1426382.00 1052590.00 754728.70 1339818.00 615283.60 638138.90 699899.60 870318.60 1231247.00 1417519.00 1013884.00 741908.30 1415096.00 1209929.00 1190960.00 1352785.00 452717.90 485031.80 1200130.00 1278287.00 1192560.00 1007752.00 1235889.00 1263210.00 397663.40 1358240.00 1329715.00 1240436.00 790556.50 1379731.00 902576.30 1125502.00 733894.30 610976.30 1155546.00 1338584.00 Fumarate 266325.50 293088.00 231333.20 226228.30 390959.50 245027.10 281891.00 176153.40 199956.00 339582.30 229787.50 174018.10 230171.50 146394.30 226355.50 362621.00 238631.20 205956.60 216124.40 159520.60 278790.30 272828.50 567830.40 441822.80 215796.20 295582.50 0.00 590480.90 275538.00 288283.40 437499.40 241401.80 472359.80 188400.60 267651.90 294079.50 316788.80 392816.50 420541.30 282273.50 458790.00 455564.70 354201.90 414013.00 425872.60 197805.50 221724.50 248443.70 301788.20 328922.50 155690.40 232839.50 360324.20 516349.00 657162.00 432801.00 553898.20 77651.27 307018.80 266113.50 249076.40 406251.00 401591.50 270248.70 316622.50 272460.20 219181.70 345765.90 169726.30 169876.40 0.00 491816.20 371334.80 489155.60 305797.30 174988.60 178148.50 303857.10 386043.30 237786.80 244295.70 216578.80 318907.30 526240.80 351899.60 492626.60 450974.40 499555.40 239033.10 308598.30 288217.80 493644.60 549263.80 344036.80 532501.80 383639.10 232296.50 222965.50 288766.50 405800.50 Malate 125149.90 268212.60 349059.50 205037.40 84200.88 140645.90 239410.90 128301.20 100951.10 915199.00 101469.00 176269.40 151256.40 251299.80 95801.46 136991.40 198559.60 364678.00 196458.00 488963.80 206865.10 210840.00 201396.00 489287.80 136845.70 510376.20 158635.10 191463.10 107613.30 234401.10 199791.00 193482.00 206365.90 183903.20 215926.60 267419.20 126793.00 235288.70 85851.80 106897.30 211765.00 145972.80 106869.20 172842.20 159857.50 178699.20 135083.30 202539.00 108879.00 289587.10 88217.74 108743.70 148133.40 141234.90 167025.90 187824.50 102305.50 102185.40 73723.95 92163.12 111002.30 212857.90 154259.90 99097.91 58658.27 126909.40 100832.00 279129.20 195965.30 92506.34 107910.70 90610.09 125463.90 115395.40 126717.90 143907.70 110333.80 78663.26 83997.01 159573.70 126540.00 123086.10 144457.10 100939.00 124022.70 148731.90 80705.59 97377.52 99969.95 184228.80 82282.98 117263.40 197920.10 118542.50 92803.37 101378.20 308838.60 179886.40 139853.10 113103.00 Dehydroascorbate 6059574.00 4516954.00 7962354.00 3972084.00 3785155.00 7657194.00 9214543.00 5525096.00 7141918.00 1239689.00 8085956.00 6010072.00 2749142.00 5022734.00 3793077.00 5259310.00 7518246.00 6352030.00 4150047.00 7430178.00 4325326.00 6595830.00 4924958.00 5740288.00 3839369.00 7649752.00 5092888.00 4111460.00 3944947.00 7884626.00 5118214.00 7507898.00 4363242.00 7856514.00 8981921.00 3866929.00 3990796.00 4659186.00 4768734.00 5310502.00 6399374.00 3734169.00 4241394.00 3508020.00 3767655.00 6273586.00 4621728.00 8819200.00 6573934.00 5773040.00 4449526.00 3725274.00 3908499.00 6777690.00 2246830.00 4732826.00 924559.30 2935768.00 4482960.00 4769992.00 4011083.00 3433310.00 3005934.00 6421978.00 4747752.00 4278772.00 7764084.00 4374870.00 5125856.00 6469850.00 4933244.00 2407380.00 4067151.00 3857359.00 3895867.00 6506800.00 4399868.00 3369511.00 5360110.00 6175712.00 3286751.00 6801260.00 6414060.00 3815091.00 5608782.00 5708656.00 3286143.00 3455023.00 5563464.00 5041750.00 3784388.00 3069335.00 2867601.00 5695814.00 1953095.00 4355258.00 6894628.00 8431587.00 5118830.00 2999867.00 N-Acetylneuraminate 1425511.00 587580.20 535619.80 609336.20 1328720.00 827708.90 927461.20 690133.40 391253.30 285480.40 664005.10 879205.40 540624.60 830057.30 321443.80 917836.50 1026486.00 675125.20 974361.20 657936.60 1842228.00 1244954.00 601477.80 1140834.00 545688.00 540789.30 957369.90 864160.80 707927.10 1317925.00 839670.90 1199280.00 826272.00 593321.50 480363.10 828588.40 472571.40 766286.40 359949.80 629518.20 527310.90 480331.10 680692.10 554475.60 438703.40 1171810.00 500034.90 699308.70 785361.20 506130.20 806324.90 855226.30 1107714.00 1124740.00 580271.70 730727.00 768898.80 1154314.00 364387.70 543467.80 1161564.00 1285560.00 759070.80 847423.00 470492.00 989513.00 551214.70 768550.70 763999.20 581319.10 931638.40 686374.00 640626.50 611438.70 566166.20 334542.20 1020101.00 584896.40 634866.20 1642762.00 817944.40 1384994.00 670566.80 736045.20 632873.40 504892.80 510309.10 462823.10 718125.10 901677.20 714162.20 606387.80 598494.30 812995.90 378393.30 682455.00 1012483.00 568205.40 741041.20 958212.30 Homocarnosine 228089.30 304613.30 111259.90 211440.90 11864.50 40642.27 342576.00 215896.10 234766.80 213301.60 50985.14 298931.60 264497.10 40251.00 361909.10 194693.40 87651.91 193767.20 112001.80 204784.90 38721.07 97737.72 53852.44 172645.00 90207.99 65832.26 318348.50 69198.93 196648.20 134887.90 102310.80 43216.02 58972.21 120371.80 47224.33 97392.01 81602.01 93853.66 178474.70 23489.46 13797.87 53979.22 69915.34 241090.70 45017.18 94344.10 220668.50 132229.70 39735.50 223568.90 187348.60 220275.00 26867.25 0.00 113121.10 0.00 97107.62 57695.95 82306.41 170940.60 107820.40 292787.70 0.00 72335.79 117437.40 83607.62 147411.50 84894.29 107218.60 209091.90 113721.40 91142.48 81694.87 209090.50 103272.70 161807.00 143493.80 12658.20 170632.60 91813.50 98215.98 97432.20 149774.00 30677.15 102751.80 86246.91 77908.03 71599.12 227333.40 277951.10 140484.60 77338.72 73900.20 314377.00 35278.79 127815.90 370477.70 261459.80 73034.31 0.00 Glycerol 3-phosphate 179590.90 236697.00 225224.40 190667.80 140274.20 370460.80 157181.00 296199.50 206173.50 206895.10 269026.70 357536.90 277652.70 372413.50 112568.40 228066.40 221004.90 237105.80 131145.20 184427.90 165061.70 152715.50 211762.70 278813.80 237322.10 211315.80 235848.90 191957.50 181804.20 166419.20 241781.70 202577.00 259216.80 135744.90 264820.80 194871.90 205697.60 247249.20 256613.40 179033.30 181934.40 223669.00 198316.10 154064.00 172612.60 192658.10 181002.00 278858.10 198454.20 167994.50 292603.00 343931.80 334017.30 244085.10 258187.00 335393.50 228622.40 296863.60 274411.20 377993.80 207689.80 255229.70 197224.70 403879.30 184627.90 215958.50 206068.60 378604.20 329628.50 236802.20 188631.20 199351.00 271843.90 263969.70 256354.50 381309.00 252863.50 174640.40 261561.50 222664.70 361173.20 402888.00 372626.20 302492.80 191482.10 251722.70 272500.00 171581.00 550198.90 364431.90 134874.30 126444.10 387328.50 344973.50 213052.10 400783.20 700162.10 296229.30 334235.70 255877.40 Hexanoic acid 425771.60 427747.40 336012.20 467328.20 450639.20 432739.20 389388.50 326689.30 322008.50 443393.70 464973.50 395540.20 338439.00 328004.20 479620.30 417832.20 395861.90 340202.70 471353.30 384344.00 413332.00 484420.00 525742.60 463356.50 472329.30 475882.80 508288.80 495120.80 413194.20 396154.10 504712.10 416496.00 525754.70 330329.90 349374.80 422393.50 428191.10 965725.50 379847.90 373896.70 388326.80 433211.40 484751.00 428196.10 377575.00 419989.20 493451.70 296412.00 564989.50 466653.40 498195.60 333445.00 465157.50 495426.00 739467.10 531807.40 434141.40 323158.80 445962.70 495659.50 417776.90 456040.10 444291.30 500733.50 453356.20 897990.80 391367.30 526071.40 302992.70 333992.30 526442.40 468861.10 586759.10 426899.50 453196.10 354756.50 308947.40 465637.20 371008.90 498580.00 423919.30 376495.50 407873.90 440941.20 531669.10 376765.60 407296.40 397124.10 303560.80 458419.80 412924.70 428884.20 387411.10 417038.90 420248.00 425603.30 266861.20 328244.10 299502.00 427566.10 Heptanoic acid 562439.80 523952.70 471658.30 570900.80 523004.20 468497.10 409873.70 504999.80 478073.00 518900.00 608556.80 473004.60 509017.20 449808.50 606047.80 553749.90 532039.40 393612.30 495040.20 498171.60 499032.80 561608.20 606795.40 483047.80 715305.00 533785.60 605124.50 614787.40 539320.10 569021.20 587286.90 480063.10 489166.50 340337.90 487532.00 560317.90 636481.90 1451157.00 665374.70 609183.50 572893.60 696814.80 554571.10 535538.80 604496.70 544935.60 582597.90 479340.80 710638.80 533255.30 623676.30 391866.90 630473.40 598724.90 623495.80 539944.50 603145.40 504554.30 582241.90 684359.80 699956.70 531582.20 632286.10 421329.00 555014.90 1219740.00 505462.70 609269.70 427875.70 429348.10 660451.80 741901.80 840224.20 603354.40 587602.20 351311.80 534671.40 581807.70 615304.00 517939.30 516830.20 530311.80 521517.60 509714.70 576969.60 526470.40 576921.10 585089.10 385515.30 504043.60 543836.90 574055.10 502373.50 568611.60 612218.50 519039.50 423326.20 396353.50 315808.90 624079.10 Octanoic acid 3460768.00 3094732.00 2714254.00 3408315.00 3245900.00 2918637.00 2495335.00 2077371.00 2215451.00 2990511.00 4365608.00 3168713.00 3482426.00 2434745.00 3144364.00 2741301.00 2901891.00 2370562.00 3013885.00 3389054.00 3080514.00 3460726.00 3377005.00 3815987.00 4969424.00 4814806.00 3009367.00 4475998.00 3030312.00 3397082.00 3227300.00 2921250.00 3401153.00 2423492.00 2054372.00 187680700.00 3141756.00 13526100.00 3398008.00 3770366.00 2523989.00 3622560.00 5617862.00 3645881.00 3965573.00 2622698.00 4614934.00 2535148.00 4479870.00 3752912.00 2903877.00 1227972.00 4188099.00 3970013.00 4926068.00 3649620.00 3146247.00 2668429.00 3820557.00 4527756.00 4828380.00 3520652.00 4477262.00 3511322.00 4017741.00 12045600.00 2676967.00 3452875.00 2458122.00 2374479.00 4858650.00 4359158.00 9301128.00 3095027.00 4880786.00 1864069.00 1998834.00 3818940.00 3354089.00 20027030.00 16746740.00 18314790.00 18906740.00 19013670.00 20168510.00 22691740.00 27021350.00 23087410.00 16412010.00 20892750.00 19819900.00 22137570.00 23341780.00 27390490.00 21806390.00 15016360.00 13333350.00 13423780.00 9908477.00 15716770.00 Decanoic acid 7793032.00 9452865.00 11124260.00 8572964.00 13084360.00 11676620.00 7646044.00 11059280.00 9426025.00 11375660.00 12307600.00 10139430.00 5897698.00 9598499.00 8927489.00 10617440.00 11939560.00 8952622.00 10563480.00 11261520.00 8632144.00 9524569.00 14130250.00 13103590.00 13898660.00 13657720.00 12904800.00 11669220.00 12605760.00 12927910.00 13910780.00 11678840.00 16880900.00 8310554.00 7677252.00 7835632.00 9026151.00 16400940.00 11365580.00 11420830.00 7737594.00 8401373.00 13199020.00 9256965.00 12142680.00 10776180.00 16489800.00 10196350.00 17114110.00 16444110.00 11781660.00 10665270.00 12881730.00 10459800.00 9014475.00 11883070.00 11752490.00 13584760.00 12173080.00 19287010.00 15052090.00 15191820.00 8843860.00 12454790.00 13316850.00 23574730.00 11786080.00 18853120.00 11430400.00 10810850.00 13591290.00 15032780.00 15604430.00 6146542.00 10236640.00 6878814.00 15536310.00 19531660.00 13253210.00 12763180.00 17155480.00 13431720.00 11193940.00 8951405.00 12631220.00 11508440.00 7889726.00 14250020.00 14422250.00 11444890.00 12564720.00 10315050.00 8593721.00 11382210.00 9059608.00 16079130.00 9819955.00 9271017.00 9390784.00 10560710.00 Dodecanoic acid 3562046.00 4500921.00 3626439.00 4689856.00 3444823.00 3954997.00 4208332.00 3373809.00 4277362.00 4089259.00 4304232.00 3542465.00 3220526.00 3216047.00 4218396.00 3648226.00 4095943.00 5891334.00 3961383.00 3881513.00 3883982.00 4361180.00 4247076.00 3763156.00 3549013.00 4632470.00 2366049.00 4681952.00 3957586.00 8529608.00 3698295.00 3390391.00 3254263.00 4053920.00 3425679.00 3563927.00 3621502.00 5149232.00 4105702.00 4037164.00 3341205.00 4117505.00 3413755.00 3146624.00 5188970.00 4359026.00 5032130.00 3806157.00 4637126.00 3994897.00 4844986.00 2926977.00 3094924.00 3763778.00 4158640.00 3933027.00 4098781.00 3860978.00 4054143.00 4354860.00 4866570.00 3502900.00 3963187.00 3264239.00 3255856.00 4701280.00 4535224.00 5208612.00 3895803.00 3253589.00 4163340.00 3626598.00 4645512.00 3363003.00 3673800.00 5179265.00 3058348.00 2888626.00 4010729.00 5073550.00 4566688.00 3053717.00 3537737.00 3726689.00 3933030.00 4139279.00 4036543.00 3878873.00 2619720.00 3599882.00 3210785.00 4276642.00 3952075.00 4707690.00 4001204.00 4547680.00 3417781.00 3452333.00 3118227.00 3680493.00 Tetradecanoic acid 5171520.00 7970590.00 7142038.00 5957466.00 4793742.00 5468976.00 5334364.00 4123508.00 7247728.00 6951828.00 7537898.00 6157188.00 5342678.00 4942210.00 5272984.00 4882906.00 5524460.00 13938440.00 5279700.00 5401830.00 5277662.00 7820822.00 6723602.00 7004816.00 5057280.00 7333302.00 5819246.00 7242334.00 6129482.00 7505698.00 4904352.00 5875796.00 4689496.00 7755484.00 4514425.00 4592344.00 5125968.00 7053390.00 4831512.00 4648107.00 4359630.00 6611094.00 4790296.00 5696836.00 5972292.00 5360384.00 6323414.00 6282340.00 7428864.00 6650620.00 6975796.00 3463849.00 6216788.00 5847322.00 9608727.00 7228390.00 6327648.00 3861252.00 6712362.00 5322948.00 8974019.00 6770044.00 7104090.00 5832694.00 5272274.00 6946742.00 8383806.00 6169986.00 5771570.00 4988258.00 7113174.00 4660356.00 5561777.00 5192410.00 6092774.00 7000234.00 3107588.00 5935988.00 5589508.00 5706184.00 5781574.00 4803088.00 4935346.00 4499346.00 5072676.00 3820879.00 5226753.00 7342180.00 2979435.00 5875482.00 5469726.00 6005078.00 5796422.00 8801105.00 5642574.00 6153918.00 4212487.00 5573010.00 3934962.00 5664326.00 Octadecanoic acid 59731740.00 115094000.00 111496300.00 62005390.00 64473640.00 60789410.00 95665720.00 50090200.00 81917940.00 70955790.00 84609060.00 53902300.00 49327420.00 44090770.00 54117660.00 73759350.00 63396270.00 50329800.00 49008840.00 42648070.00 60348880.00 83961180.00 53292400.00 90685860.00 52124060.00 70352400.00 60858340.00 71517660.00 51576860.00 66062990.00 49771280.00 62920240.00 55510920.00 47395840.00 38596490.00 56710700.00 47497230.00 58514200.00 61181970.00 59165900.00 48003740.00 47593820.00 61126320.00 53774590.00 58890910.00 48635120.00 60463300.00 44802110.00 71310390.00 60462220.00 54668320.00 45524530.00 56955540.00 60694920.00 68133130.00 66831200.00 70326280.00 56967760.00 64139170.00 67791350.00 74291350.00 61801730.00 50489580.00 63830800.00 56078120.00 110359000.00 62732770.00 64376800.00 63335910.00 45110880.00 80445780.00 66633310.00 58124350.00 51214910.00 52758660.00 54212430.00 39318320.00 51179570.00 58067520.00 61888640.00 64218250.00 42481340.00 57820960.00 55461330.00 58149170.00 53309410.00 57291230.00 55091710.00 40082420.00 63724000.00 58379030.00 60718560.00 49515700.00 59049680.00 60865560.00 60483470.00 44013900.00 45048430.00 42914890.00 48676900.00 Tetradecenoic acid 65597.63 153042.50 111459.90 90371.23 89596.94 95159.03 119194.70 384289.20 209997.00 109079.90 159417.60 98784.80 134709.20 465649.50 244137.70 79827.30 186496.00 1621975.00 125738.80 164909.40 121755.90 136858.50 164020.20 188113.90 84931.29 128341.00 81451.90 150101.30 120788.90 301871.60 130231.10 80330.29 89115.63 110951.00 89461.49 106123.60 107810.10 152513.90 135133.30 75874.48 89767.91 152123.70 101383.10 166619.60 160328.80 127822.90 447888.80 108030.90 164722.00 107962.20 157104.80 143313.90 59655.08 90292.66 512758.30 130013.10 97146.02 89017.38 240123.60 90103.07 184586.00 137740.60 358383.10 106472.90 69590.66 189860.20 176782.90 100499.80 129620.40 77585.77 124650.20 80784.57 157371.90 152357.50 112556.40 119253.90 116903.90 81823.62 80978.43 92345.68 100751.00 76715.95 74218.12 77484.93 90286.97 86869.81 90758.48 73308.75 62297.20 133067.00 68668.53 96388.66 101352.90 509662.50 118012.50 96315.79 55439.72 93603.65 533535.70 55114.21 Hexadecenoic acid 499265.40 889187.20 660245.80 538693.80 518601.80 607508.90 704104.80 1194145.00 1842985.00 768841.60 858076.10 553193.30 580135.20 2956025.00 1416466.00 370210.50 1101510.00 10650210.00 826564.40 1471260.00 1080121.00 1245117.00 1235832.00 1617893.00 704471.80 845321.80 571631.10 782416.70 920317.20 1735175.00 960696.70 445987.80 486816.80 1012924.00 488609.00 1221014.00 765574.00 1152948.00 781510.90 631486.20 521507.80 1082787.00 835232.20 1033667.00 1340809.00 824269.90 2832546.00 1047441.00 1291036.00 1033909.00 1141137.00 800346.80 541621.60 606433.40 4559434.00 996205.80 1038404.00 451639.20 1402498.00 505656.80 1796552.00 1218797.00 3637416.00 542157.60 552905.30 1676777.00 1374925.00 857691.30 1950414.00 584066.70 682715.70 400005.70 842531.10 1177207.00 776613.30 747586.30 1155235.00 613671.10 487027.50 487762.90 479202.90 477292.10 514637.20 484153.00 492343.00 635710.80 619475.50 635381.90 463582.70 993734.30 606719.40 999434.30 864247.30 4233172.00 804739.70 751467.70 271513.10 538785.50 3452996.00 557990.00 Octadecenoic acid 3959084.00 10330530.00 8528482.00 2976658.00 3877173.00 3638231.00 7085338.00 3170939.00 9072785.00 5600588.00 5560055.00 3343795.00 3080771.00 7222306.00 5207714.00 3608042.00 3485452.00 14011180.00 3789520.00 4760758.00 4442756.00 8838177.00 6554988.00 9944143.00 2723491.00 5297032.00 3853250.00 5656626.00 5101562.00 7878056.00 3763559.00 3599923.00 3585564.00 11728660.00 2413993.00 5255630.00 4436467.00 5531752.00 5343772.00 3319762.00 3259763.00 6028436.00 4497192.00 3912687.00 4815366.00 4212082.00 5516262.00 4461916.00 5481660.00 4598906.00 6618968.00 3091277.00 4136612.00 2984206.00 8532129.00 5503466.00 3889895.00 2750356.00 5343646.00 3412651.00 11541960.00 5533516.00 6885290.00 4036305.00 3422179.00 8882365.00 5392784.00 4318570.00 6330048.00 3228586.00 4398636.00 2909057.00 4141304.00 5687878.00 3560373.00 5506973.00 2682436.00 3238010.00 2376943.00 3108439.00 3212366.00 2811501.00 2933971.00 2651062.00 2977212.00 2985240.00 3435675.00 3458302.00 1809824.00 3749685.00 3702561.00 3664345.00 4216180.00 9799265.00 4091719.00 4093616.00 1963986.00 2996801.00 4701468.00 3086397.00 Linoleic acid 408356.80 990967.70 1053936.00 554967.30 418913.20 520020.80 822565.30 454376.90 1190062.00 667098.10 804304.80 446779.20 711870.90 1413419.00 734141.20 330392.20 583333.70 2929426.00 455901.20 999558.50 766057.60 1474257.00 1013952.00 1343348.00 572134.20 819216.50 451109.80 1045314.00 1050329.00 1152832.00 578435.10 613799.90 544125.10 1587608.00 485075.40 951539.00 971645.50 639987.60 640166.40 596110.00 559383.00 808049.30 664512.80 691672.30 682210.70 915407.30 1295992.00 565684.80 875484.80 689429.80 1219624.00 571570.30 754476.40 337488.40 1027282.00 981858.50 787065.20 516899.80 1038998.00 405350.00 2055166.00 964953.00 1273199.00 616433.10 498190.50 1331375.00 1029831.00 804914.20 998900.70 414302.00 716235.40 466163.30 472927.60 1127963.00 489939.20 1030642.00 457415.80 512166.90 471083.30 604834.00 459955.80 498211.80 592850.80 578922.20 536894.40 423731.50 450733.00 1056948.00 315930.90 662156.90 617474.80 883980.70 578216.10 1368773.00 713903.80 670956.80 306861.50 371169.70 499788.60 488620.90 a-Linolenic acid 39314.84 36119.61 11396.74 24407.74 23466.05 26481.51 32199.06 48815.11 97169.85 42860.07 40402.51 55725.22 52589.90 239294.00 161549.90 29612.19 55419.54 536082.90 28927.76 159108.90 53400.28 85600.34 91684.31 75373.78 29453.00 55128.48 37397.86 62415.81 71583.99 111065.80 26321.77 43037.76 44684.54 103379.50 49456.12 70815.48 81058.59 54093.61 27337.40 26147.34 39078.04 69501.15 29737.64 52432.03 57261.83 52969.59 107154.20 60552.38 53980.72 92451.05 53358.14 42065.51 29416.58 28111.93 96496.91 91293.29 32609.97 15620.83 122511.20 28699.35 113544.50 62229.48 114605.60 39743.06 29620.05 67031.95 71192.38 57193.05 68256.98 31584.54 53406.50 20431.23 35178.57 119062.70 39351.28 54363.52 65772.94 34345.24 42255.25 34848.89 37432.86 31842.85 33160.05 43204.95 47113.14 21323.21 22229.37 41704.26 21906.47 19917.89 90957.24 90562.29 42676.91 176470.70 55146.51 23300.23 30767.87 26932.57 45827.96 30464.94 Arachidonic acid 127515.40 50971.39 87123.06 107553.60 93577.50 124601.90 70259.73 45244.06 120917.90 122996.30 184203.40 106956.30 121866.20 168551.50 109760.40 35573.07 73821.67 94204.62 81518.55 87743.23 134981.00 89990.70 238857.20 270359.20 91770.29 132854.70 124739.20 266886.80 193414.10 291484.50 157909.10 120687.60 102287.00 193471.80 73517.73 108265.70 126652.60 100201.40 107008.00 111703.20 227806.30 177399.50 101685.50 109193.60 96166.15 101997.40 117833.20 209840.10 148601.10 76562.66 128487.40 26726.19 176013.50 136602.40 198825.00 226376.10 231046.90 139409.00 169419.60 62757.32 84972.01 61457.09 284978.90 124466.20 128409.80 118167.70 130313.10 208704.00 75353.53 80898.09 110844.90 70003.23 102906.50 91815.22 85284.60 182791.00 63447.56 103235.80 124781.10 121637.50 267307.00 106517.60 178051.90 201938.60 154439.30 88660.73 52231.04 278586.10 69875.85 88393.72 137232.60 92903.98 62456.89 111976.50 126778.00 80562.76 104571.00 91894.12 76671.84 155107.10 Docosahexaenoic acid 185422.10 83437.59 212332.60 156190.60 149635.20 329591.70 166345.30 68633.41 293477.40 207128.10 404156.20 168552.00 204993.00 390052.20 182776.30 96146.81 128410.90 161921.30 129186.00 78986.46 217047.00 144821.10 373981.50 317567.90 199838.20 254083.30 212390.00 535890.70 367057.20 317921.50 238406.30 209849.90 211910.00 505427.00 88416.19 226625.70 206824.40 243236.60 213291.10 225275.80 689367.20 269923.00 191281.90 176954.90 183958.40 114420.50 105721.40 478524.90 198030.30 117008.80 176535.40 59336.80 286348.20 227214.50 266418.50 347373.30 314797.40 293064.80 338266.20 135703.60 148396.10 121655.20 419391.20 280905.20 385959.10 146902.10 195407.80 507006.20 67678.07 107277.00 113910.90 116883.10 192425.90 108999.30 161453.40 255845.70 45484.49 194298.90 152334.40 145024.00 546731.90 103860.30 307622.80 407913.30 275976.20 235146.50 69744.30 347628.80 69765.13 137035.00 220530.60 195357.20 91476.04 161202.60 129691.20 90827.44 85822.53 94789.91 200698.30 163102.80 Undecanoic acid 970133.20 1029506.00 909545.50 794809.70 912029.40 731921.20 838832.50 800312.70 951070.20 1041883.00 976572.10 844133.50 660789.10 728337.20 1032427.00 1011502.00 641640.80 929772.80 864844.20 896173.50 920970.80 994291.20 1069732.00 876390.40 856491.10 1082834.00 876931.10 701476.00 1071168.00 1077766.00 1019379.00 904256.00 688236.20 887113.00 862510.30 655969.20 854678.80 1054005.00 1003002.00 934962.20 848839.50 911011.30 916566.30 826959.10 991242.80 1098568.00 1025269.00 887834.80 825936.80 898807.20 998935.50 731360.50 811787.20 890386.20 825272.80 584987.30 857380.40 797170.20 1019786.00 1008648.00 1185417.00 829552.10 759046.80 1095191.00 565810.70 1230077.00 998172.70 835348.30 911689.10 851909.80 1017379.00 1012154.00 1069410.00 792824.70 859040.60 894066.60 752098.90 755119.40 1019138.00 1207392.00 1105720.00 893571.50 911705.60 919876.70 727444.50 980529.90 866289.80 1002071.00 789665.10 1020315.00 918836.80 873998.00 634118.90 1041750.00 797369.40 1109772.00 640971.20 854823.30 671151.70 876561.80 13(S)-HODE 56759.18 39615.57 46884.24 41596.38 46897.74 70153.59 59309.88 56462.36 87845.48 53659.14 55026.41 209695.50 302849.50 77621.43 55754.75 50199.37 44800.97 105182.40 38602.93 80510.08 68406.46 68059.08 52448.47 86095.20 62972.05 63641.14 33122.64 60090.20 55830.94 74891.52 31502.26 46163.09 41829.09 26260.16 49644.71 66288.15 72836.02 61300.25 39802.80 36146.25 39608.36 47596.50 60463.27 66373.16 71435.71 60465.97 70885.09 78914.66 62981.36 56844.89 86560.49 84159.03 42524.17 40882.79 49210.14 45856.02 55627.58 55908.80 50806.05 64355.45 100608.40 90804.01 81832.96 48531.14 40592.15 72691.20 83434.00 90542.23 69001.60 153526.00 63773.64 55017.90 38879.65 86254.17 67663.57 88890.70 113401.60 32116.28 49565.03 80925.24 76101.59 60395.52 43515.64 55968.99 80522.80 62425.16 25884.86 35013.79 42683.33 33157.29 19200.33 58108.69 60508.95 113840.00 44818.07 54582.56 69065.03 69680.76 85994.18 63387.57 Prostaglandin D2 141863.10 315611.20 171607.70 271498.30 347867.30 106211.40 268199.20 167286.80 428103.00 251775.70 189891.10 158378.10 205673.90 237121.80 172648.10 170175.60 222433.10 296107.70 263056.40 186863.90 205241.50 294443.70 254459.00 236068.80 196562.20 215417.30 268467.10 343458.30 404669.30 278877.70 562079.40 292824.90 229833.10 235270.10 124320.60 217946.20 183308.70 245637.20 286973.40 201710.60 149661.20 289744.10 213075.00 406929.30 454681.80 226251.30 199700.30 489898.30 231984.20 315421.50 318705.20 159714.40 291444.00 303609.90 360763.60 344061.10 198275.60 135685.60 309396.80 159347.00 318402.00 349684.30 272753.70 243507.20 204105.10 262688.20 218719.80 297495.30 182255.90 275219.20 199393.80 223980.10 330024.30 237033.60 191852.30 129937.60 132987.50 142947.50 157193.20 336792.90 130960.60 50491.59 199040.00 199749.00 251573.90 227976.40 240502.70 146842.70 63015.83 264050.20 168497.50 237306.40 218931.20 265527.30 179533.20 359366.00 124783.00 215566.50 121766.50 299668.90 Prostaglandin G2 207636.80 345873.70 137135.20 179515.90 240061.40 302169.80 275923.20 173059.40 433719.10 319084.60 199713.10 257099.90 153793.50 398337.90 227591.40 164712.50 200556.00 405676.00 163061.10 328655.30 190313.00 765019.80 640082.70 458084.40 195060.90 240237.20 182595.10 301916.50 371366.20 405477.20 384457.70 179543.00 203525.10 1168405.00 115941.90 565710.40 348672.20 193453.40 302117.00 233024.50 186591.10 335575.70 591774.80 304937.30 411698.50 370410.00 307113.40 410662.90 299591.50 725797.20 530810.30 339646.20 254008.50 186560.30 328617.40 602138.20 203732.90 184024.60 340910.70 329885.40 2681649.00 1066067.00 606490.40 211052.40 187323.20 406727.00 440853.00 373213.10 596552.40 205085.40 192836.80 201925.20 157107.80 659652.40 558888.80 949106.20 130323.40 263607.60 122317.80 218424.70 205442.50 135895.20 204229.90 143718.60 305284.60 205046.30 236111.20 199555.60 164759.30 349635.30 155566.80 545763.80 488262.10 257751.00 306877.20 228880.10 175747.50 251461.60 358111.40 218121.30 Catechin 206752.70 114178.10 76567.91 94617.85 205568.50 158681.60 98400.56 79572.84 47001.46 53366.61 85507.25 115464.30 107139.80 121049.70 54807.77 153449.00 150450.30 98785.85 147495.70 104272.20 261219.30 180496.30 128369.00 171113.90 83373.91 89715.66 127031.10 140973.10 73366.66 209499.00 135945.40 210515.90 170392.40 119901.40 119011.20 151145.20 104592.40 103872.70 96839.06 146165.30 101598.20 101988.90 122025.40 76916.02 105778.60 180295.10 81968.38 105219.50 116126.20 74641.15 83788.52 113337.10 206738.00 270015.50 125045.80 149464.00 114956.00 165855.80 64193.71 89623.85 229402.60 212294.90 184704.60 160879.20 84085.28 170256.50 63545.50 144743.40 123411.80 65261.06 101488.20 108344.90 134534.30 108643.10 81141.45 75164.60 188015.80 103106.90 89487.52 280168.00 114354.20 190628.30 134131.20 132050.40 147368.00 113886.80 105566.50 109929.90 125999.70 176300.30 131121.60 144095.90 85329.32 192045.20 69954.52 148474.30 193800.20 105782.50 138144.00 237679.80 Vanillate 173242.50 124435.70 167619.00 268490.30 150624.40 275344.80 186914.50 155125.40 182155.90 181079.80 370273.90 487893.20 324182.80 315700.30 165190.30 242141.80 221044.20 368014.80 158112.30 232363.10 161845.90 209431.10 138801.80 148822.60 232299.00 473145.80 159712.10 434365.90 209686.10 291520.60 258659.70 216585.20 131992.70 246668.90 175929.70 120495.00 133858.20 996043.00 95849.77 154945.70 141738.00 348977.50 274069.10 211638.60 214106.80 150724.40 137428.60 308875.80 135491.60 248089.70 143761.80 218215.30 440925.00 137281.60 99974.46 85380.41 216396.40 297611.80 173759.20 157059.80 537549.60 157199.40 168861.60 199669.50 95386.02 1246720.00 334217.00 157597.90 211874.10 226885.30 277828.60 433285.50 943127.80 159139.60 135355.60 333136.60 278810.40 166053.10 202186.20 269134.20 185342.80 196497.50 152050.50 252282.10 188308.00 181359.60 210244.70 154404.60 227432.60 158812.60 112816.40 181288.80 162746.10 152584.80 184518.30 297262.70 102251.00 203307.10 290331.90 115591.60 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID quantitated m/z medRt Adenosine C00212 266.0893 6.74E-01 Inosine C00294 267.0737 6.52E-01 5-Hydroxyisourate C11821 183.0153 6.50E-01 Urate C00366 167.0207 6.49E-01 D-Glucose C00031 179.0558 6.59E-01 D-Glucose-phosphate C02965 259.0234 6.79E-01 D-Glyceraldehyde 3-phosphate C00118 168.9889 1.72E+00 Phospho-D-glycerate C00631 184.9841 1.73E+00 Pyruvate C00022 87.00746 6.55E-01 Lactate C01432 89.02312 6.48E-01 Mannitol C00392 181.0715 6.60E-01 D-Ribose C00121 149.0449 6.67E-01 D-Rhamnose C01684 163.0606 6.75E-01 D-Arabitol C01904 151.0606 6.70E-01 Citrate C00158 191.0195 5.71E-01 2-Oxoglutarate C00026 145.0135 6.79E-01 Succinate C00042 117.0183 6.53E-01 Fumarate C00122 115.0026 6.55E-01 Malate C00149 133.0135 5.73E-01 Dehydroascorbate C05422 173.0087 0.678878 N-Acetylneuraminate C00270 308.0997 0.5904614 Homocarnosine C00884 239.1153 0.6767439 Glycerol 3-phosphate C00093 171.006 0.6123236 Hexanoic acid C01585 115.0753 1.737978 Heptanoic acid C17714 129.091 1.838532 Octanoic acid C06423 143.1069 1.939518 Decanoic acid C01571 171.1387 2.173421 Dodecanoic acid C02679 199.1701 2.402932 Tetradecanoic acid C06424 227.2018 2.659112 Octadecanoic acid C01530 283.2654 3.578439 Tetradecenoic acid C08322 225.1862 2.45583 Hexadecenoic acid C08362 253.2183 2.722483 Octadecenoic acid C00712 281.2497 3.075887 Linoleic acid C01595 279.2341 2.758712 a-Linolenic acid C06427 277.2184 2.553397 Arachidonic acid C00219 303.2342 2.662959 Docosahexaenoic acid C06429 327.2343 2.570787 Undecanoic acid C17715 185.1543 2.300466 13(S)-HODE C14762 295.2287 2.239413 Prostaglandin D2 C00696 351.2222 1.974811 Prostaglandin G2 C05956 367.2161 1.941074 Catechin C17590 289.0685 0.5503162 Vanillate C06672 167.0368 2.3163 METABOLITES_END #END