#METABOLOMICS WORKBENCH kmwiese_20180830_134322 DATATRACK_ID:1486 STUDY_ID:ST001097 ANALYSIS_ID:AN001785 PROJECT_ID:PR000734 VERSION 1 CREATED_ON November 25, 2018, 10:57 am #PROJECT PR:PROJECT_TITLE Metabolomics of Metabolic Risk in Patients Taking Atypical Antipsychotics PR:PROJECT_TYPE Quantitative NMR and TLC-GC fatty acid analysis PR:PROJECT_SUMMARY STUDY OBJECTIVE Patients with schizophrenia are known to have higher rates of PR:PROJECT_SUMMARY metabolic disease than the general population. Contributing factors likely PR:PROJECT_SUMMARY include lifestyle and atypical antipsychotic (AAP) use, but the underlying PR:PROJECT_SUMMARY mechanisms are unknown. The objective of this study was to identify metabolomic PR:PROJECT_SUMMARY variability in adult patients with schizophrenia who were taking AAPs and PR:PROJECT_SUMMARY grouped by fasting insulin concentration, our surrogate marker for metabolic PR:PROJECT_SUMMARY risk. DESIGN Metabolomics analysis. PARTICIPANTS Ninety-four adult patients with PR:PROJECT_SUMMARY schizophrenia who were taking an AAP for at least 6 months, with no changes in PR:PROJECT_SUMMARY their antipsychotic regimen for the previous 8 weeks, and who did not require PR:PROJECT_SUMMARY treatment with insulin. Twenty age- and sex-matched nonobese (10 subjects) and PR:PROJECT_SUMMARY obese (10 subjects) controls without cardiovascular disease or mental health PR:PROJECT_SUMMARY diagnoses were used to match the body mass index range of the patients with PR:PROJECT_SUMMARY schizophrenia to account for metabolite concentration differences attributable PR:PROJECT_SUMMARY to body mass index. MEASUREMENTS AND MAIN RESULTS Existing serum samples were PR:PROJECT_SUMMARY used to identify aqueous metabolites (to differentiate fasting insulin PR:PROJECT_SUMMARY concentration quartiles) and fatty acids with quantitative nuclear magnetic PR:PROJECT_SUMMARY resonance (NMR) and gas chromatography (GC) methods, respectively. To exclude PR:PROJECT_SUMMARY metabolites from our pathway mapping analysis that were due to variability in PR:PROJECT_SUMMARY weight, we also subjected serum samples from the nonobese and obese controls to PR:PROJECT_SUMMARY the same analyses. Patients with schizophrenia had a median age of 47.0 PR:PROJECT_SUMMARY (interquartile range 41.0-52.0) years. Using a false discovery rate threshold of PR:PROJECT_SUMMARY <25%, 10 metabolites, not attributable to weight, differentiated insulin PR:PROJECT_SUMMARY concentration quartiles in patients with schizophrenia and identified PR:PROJECT_SUMMARY variability in one-carbon metabolism between groups. Patients with higher PR:PROJECT_SUMMARY fasting insulin concentrations (quartiles 3 and 4) also trended toward having PR:PROJECT_SUMMARY higher levels of saturated fatty acids compared with patients with lower fasting PR:PROJECT_SUMMARY insulin concentrations (quartiles 1 and 2). CONCLUSION These results illustrate PR:PROJECT_SUMMARY the utility of metabolomics to identify pathways underlying variable fasting PR:PROJECT_SUMMARY insulin concentration in patients with schizophrenia. Importantly, no PR:PROJECT_SUMMARY significant difference in AAP exposure was observed among groups, suggesting PR:PROJECT_SUMMARY that current antipsychotic use may not be a primary factor that differentiates PR:PROJECT_SUMMARY middle-aged adult patients with schizophrenia by fasting insulin concentration. PR:PROJECT_SUMMARY This article is protected by copyright. All rights reserved. As published in PR:PROJECT_SUMMARY Pharmacotherapy. 2018 Jun;38(6):638-650. PR:INSTITUTE University of Michigan PR:DEPARTMENT Clinical Pharmacy PR:LABORATORY University of Michigan NMR Metabolomics Core PR:LAST_NAME Stringer PR:FIRST_NAME Kathleen PR:ADDRESS 428 Church St PR:EMAIL stringek@umich.edu PR:PHONE 734-647-4775 PR:FUNDING_SOURCE Funding for this work was supported in part by grants from the following PR:FUNDING_SOURCE centers: the University of Michigan Claude D. Pepper Older Americans PR:FUNDING_SOURCE Independence Center (National Institute on Aging [NIA] grantAGA024824); the PR:FUNDING_SOURCE University of Michigan’s Nutrition Obesity Research Center (grant DK089503) PR:FUNDING_SOURCE and Weight Management Program, and the Michigan Regional Comprehensive PR:FUNDING_SOURCE Metabolomics Resource Core (grant DK097153),the Michigan Center for Diabetes PR:FUNDING_SOURCE Translational Research(grant P30DK092926), and the A. Alfred Taubman Medical PR:FUNDING_SOURCE Institute and the Robert C. and Veronica Atkins Foundation. This work was also PR:FUNDING_SOURCE supported in part by a metabolomics supplement to a grant from the National PR:FUNDING_SOURCE Institute of Mental Health (NIMH; grant MH082784; Dr. Ellingrod).Dr. PR:FUNDING_SOURCE Stringer’s effort is supported in part by a grant from the National Institute PR:FUNDING_SOURCE of General Medical Sciences (NIGMS; grant GM111400). Dr. Rothberg’s effort is PR:FUNDING_SOURCE supported in part by DK089503. PR:PUBLICATIONS Pharmacotherapy. 2018 Jun;38(6):638-650 #STUDY ST:STUDY_TITLE Metabolomics of Metabolic Risk in Patients Taking Atypical Antipsychotics ST:STUDY_TYPE Quantitative NMR and TLC-GC fatty acid analysis ST:STUDY_SUMMARY STUDY OBJECTIVE Patients with schizophrenia are known to have higher rates of ST:STUDY_SUMMARY metabolic disease than the general population. Contributing factors likely ST:STUDY_SUMMARY include lifestyle and atypical antipsychotic (AAP) use, but the underlying ST:STUDY_SUMMARY mechanisms are unknown. The objective of this study was to identify metabolomic ST:STUDY_SUMMARY variability in adult patients with schizophrenia who were taking AAPs and ST:STUDY_SUMMARY grouped by fasting insulin concentration, our surrogate marker for metabolic ST:STUDY_SUMMARY risk. DESIGN Metabolomics analysis. PARTICIPANTS Ninety-four adult patients with ST:STUDY_SUMMARY schizophrenia who were taking an AAP for at least 6 months, with no changes in ST:STUDY_SUMMARY their antipsychotic regimen for the previous 8 weeks, and who did not require ST:STUDY_SUMMARY treatment with insulin. Twenty age- and sex-matched nonobese (10 subjects) and ST:STUDY_SUMMARY obese (10 subjects) controls without cardiovascular disease or mental health ST:STUDY_SUMMARY diagnoses were used to match the body mass index range of the patients with ST:STUDY_SUMMARY schizophrenia to account for metabolite concentration differences attributable ST:STUDY_SUMMARY to body mass index. MEASUREMENTS AND MAIN RESULTS Existing serum samples were ST:STUDY_SUMMARY used to identify aqueous metabolites (to differentiate fasting insulin ST:STUDY_SUMMARY concentration quartiles) and fatty acids with quantitative nuclear magnetic ST:STUDY_SUMMARY resonance (NMR) and gas chromatography (GC) methods, respectively. To exclude ST:STUDY_SUMMARY metabolites from our pathway mapping analysis that were due to variability in ST:STUDY_SUMMARY weight, we also subjected serum samples from the nonobese and obese controls to ST:STUDY_SUMMARY the same analyses. Patients with schizophrenia had a median age of 47.0 ST:STUDY_SUMMARY (interquartile range 41.0-52.0) years. Using a false discovery rate threshold of ST:STUDY_SUMMARY <25%, 10 metabolites, not attributable to weight, differentiated insulin ST:STUDY_SUMMARY concentration quartiles in patients with schizophrenia and identified ST:STUDY_SUMMARY variability in one-carbon metabolism between groups. Patients with higher ST:STUDY_SUMMARY fasting insulin concentrations (quartiles 3 and 4) also trended toward having ST:STUDY_SUMMARY higher levels of saturated fatty acids compared with patients with lower fasting ST:STUDY_SUMMARY insulin concentrations (quartiles 1 and 2). CONCLUSION These results illustrate ST:STUDY_SUMMARY the utility of metabolomics to identify pathways underlying variable fasting ST:STUDY_SUMMARY insulin concentration in patients with schizophrenia. Importantly, no ST:STUDY_SUMMARY significant difference in AAP exposure was observed among groups, suggesting ST:STUDY_SUMMARY that current antipsychotic use may not be a primary factor that differentiates ST:STUDY_SUMMARY middle-aged adult patients with schizophrenia by fasting insulin concentration. ST:STUDY_SUMMARY This article is protected by copyright. All rights reserved. As published in ST:STUDY_SUMMARY Pharmacotherapy. 2018 Jun;38(6):638-650. ST:INSTITUTE University of Michigan ST:DEPARTMENT Clinical Pharmacy ST:LABORATORY University of Michigan NMR Metabolomics Core ST:LAST_NAME Stringer ST:FIRST_NAME Kathleen ST:ADDRESS 428 Church St ST:EMAIL stringek@umich.edu ST:PHONE 734/647-4775 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 30-60 years old SU:WEIGHT_OR_WEIGHT_RANGE 52.3-176.6 kg SU:GENDER Male and female SU:HUMAN_MEDICATIONS To be included in the study all participants had to be taking an atypical SU:HUMAN_MEDICATIONS (second generation) antipsychotic SU:HUMAN_INCLUSION_CRITERIA DSM IV diagnosis of a schizophrenia spectrum diagnosis who had been taking an SU:HUMAN_INCLUSION_CRITERIA atypical antipsychotic for at least 6 months, with no changes in antipsychotic SU:HUMAN_INCLUSION_CRITERIA regimen for 8 weeks preceding the baseline visit. Twenty age and sex matched SU:HUMAN_INCLUSION_CRITERIA obese and nonobese participants without mental health diagnoses were included to SU:HUMAN_INCLUSION_CRITERIA match the BMI range of the patients with schizophrenia as BMI controls. SU:HUMAN_EXCLUSION_CRITERIA Current use of insulin, diagnosis of diabetes mellitus type 2 prior to SU:HUMAN_EXCLUSION_CRITERIA antipsychotic exposure, active substance abuse diagnosis #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Q005 Treatment:Obese control BMI=35.9; Fasting Insulin (mU/mL) =19.1 SUBJECT_SAMPLE_FACTORS - Q025 Treatment:Obese control BMI=32.0; Fasting Insulin (mU/mL) =11.0 SUBJECT_SAMPLE_FACTORS - Q077 Treatment:Obese control BMI=34.6; Fasting Insulin (mU/mL) =13.0 SUBJECT_SAMPLE_FACTORS - Q160 Treatment:Obese control BMI=34.7; Fasting Insulin (mU/mL) =17.5 SUBJECT_SAMPLE_FACTORS - Q308 Treatment:Obese control BMI=36.9; Fasting Insulin (mU/mL) =27.4 SUBJECT_SAMPLE_FACTORS - Q442 Treatment:Obese control BMI=36.8; Fasting Insulin (mU/mL) =40.1 SUBJECT_SAMPLE_FACTORS - Q504 Treatment:Obese control BMI=33.4; Fasting Insulin (mU/mL) =10.4 SUBJECT_SAMPLE_FACTORS - Q610 Treatment:Obese control BMI=33.2; Fasting Insulin (mU/mL) =11.9 SUBJECT_SAMPLE_FACTORS - Q632 Treatment:Obese control BMI=36.7; Fasting Insulin (mU/mL) =13.4 SUBJECT_SAMPLE_FACTORS - Q897 Treatment:Obese control BMI=33.7; Fasting Insulin (mU/mL) =12.0 SUBJECT_SAMPLE_FACTORS - CCMB_04 Treatment:Non-obese control BMI=25.9; Fasting Insulin (mU/mL) =14.8 SUBJECT_SAMPLE_FACTORS - CCMB_05 Treatment:Non-obese control BMI=27.8; Fasting Insulin (mU/mL) =11.1 SUBJECT_SAMPLE_FACTORS - CCMB_15 Treatment:Non-obese control BMI=25.2; Fasting Insulin (mU/mL) =14.7 SUBJECT_SAMPLE_FACTORS - CCMB_17 Treatment:Non-obese control BMI=25.5; Fasting Insulin (mU/mL) =14.6 SUBJECT_SAMPLE_FACTORS - CCMB_19 Treatment:Non-obese control BMI=21.0; Fasting Insulin (mU/mL) =10.7 SUBJECT_SAMPLE_FACTORS - P2721_22 Treatment:Non-obese control BMI=21.0; Fasting Insulin (mU/mL) =11.0 SUBJECT_SAMPLE_FACTORS - P2721_23 Treatment:Non-obese control BMI=20.7; Fasting Insulin (mU/mL) =13.0 SUBJECT_SAMPLE_FACTORS - P2721_27 Treatment:Non-obese control BMI=26.7; Fasting Insulin (mU/mL) =14.1 SUBJECT_SAMPLE_FACTORS - P2721_28 Treatment:Non-obese control BMI=29.4; Fasting Insulin (mU/mL) =15.3 SUBJECT_SAMPLE_FACTORS - P2721_40 Treatment:Non-obese control BMI=20.0; Fasting Insulin (mU/mL) =11.3 SUBJECT_SAMPLE_FACTORS - V001 Treatment:Schizophrenia dx BMI=31.0; Fasting Insulin (mU/mL) =13.7 SUBJECT_SAMPLE_FACTORS - V003 Treatment:Schizophrenia dx BMI=28.3; Fasting Insulin (mU/mL) =27.7 SUBJECT_SAMPLE_FACTORS - V004 Treatment:Schizophrenia dx BMI=30.7; Fasting Insulin (mU/mL) =15.7 SUBJECT_SAMPLE_FACTORS - V008 Treatment:Schizophrenia dx BMI=30.0; Fasting Insulin (mU/mL) =22.2 SUBJECT_SAMPLE_FACTORS - V009 Treatment:Schizophrenia dx BMI=29.5; Fasting Insulin (mU/mL) =9.5 SUBJECT_SAMPLE_FACTORS - V011 Treatment:Schizophrenia dx BMI=21.8; Fasting Insulin (mU/mL) =13.4 SUBJECT_SAMPLE_FACTORS - V012 Treatment:Schizophrenia dx BMI=38.3; Fasting Insulin (mU/mL) =21.6 SUBJECT_SAMPLE_FACTORS - V013 Treatment:Schizophrenia dx BMI=28.0; Fasting Insulin (mU/mL) =28.1 SUBJECT_SAMPLE_FACTORS - V014 Treatment:Schizophrenia dx BMI=43.3; Fasting Insulin (mU/mL) =31.1 SUBJECT_SAMPLE_FACTORS - V015 Treatment:Schizophrenia dx BMI=24.0; Fasting Insulin (mU/mL) =14.3 SUBJECT_SAMPLE_FACTORS - V018 Treatment:Schizophrenia dx BMI=25.6; Fasting Insulin (mU/mL) =7.9 SUBJECT_SAMPLE_FACTORS - V019 Treatment:Schizophrenia dx BMI=30.3; Fasting Insulin (mU/mL) =10.1 SUBJECT_SAMPLE_FACTORS - V023 Treatment:Schizophrenia dx BMI=23.2; Fasting Insulin (mU/mL) =10.0 SUBJECT_SAMPLE_FACTORS - V029 Treatment:Schizophrenia dx BMI=33.9; Fasting Insulin (mU/mL) =20.7 SUBJECT_SAMPLE_FACTORS - V032 Treatment:Schizophrenia dx BMI=40.1; Fasting Insulin (mU/mL) =47.4 SUBJECT_SAMPLE_FACTORS - V033 Treatment:Schizophrenia dx BMI=38.7; Fasting Insulin (mU/mL) =20.6 SUBJECT_SAMPLE_FACTORS - V034 Treatment:Schizophrenia dx BMI=35.9; Fasting Insulin (mU/mL) =31.3 SUBJECT_SAMPLE_FACTORS - V035 Treatment:Schizophrenia dx BMI=28.2; Fasting Insulin (mU/mL) =18.7 SUBJECT_SAMPLE_FACTORS - V037 Treatment:Schizophrenia dx BMI=24.9; Fasting Insulin (mU/mL) =23.9 SUBJECT_SAMPLE_FACTORS - V041 Treatment:Schizophrenia dx BMI=28.7; Fasting Insulin (mU/mL) =10.6 SUBJECT_SAMPLE_FACTORS - V045 Treatment:Schizophrenia dx BMI=30.1; Fasting Insulin (mU/mL) =9.0 SUBJECT_SAMPLE_FACTORS - V046 Treatment:Schizophrenia dx BMI=37.1; Fasting Insulin (mU/mL) =19.3 SUBJECT_SAMPLE_FACTORS - V047 Treatment:Schizophrenia dx BMI=26.3; Fasting Insulin (mU/mL) =15.3 SUBJECT_SAMPLE_FACTORS - V048 Treatment:Schizophrenia dx BMI=44.3; Fasting Insulin (mU/mL) =23.4 SUBJECT_SAMPLE_FACTORS - V049 Treatment:Schizophrenia dx BMI=26.4; Fasting Insulin (mU/mL) =14.7 SUBJECT_SAMPLE_FACTORS - V052 Treatment:Schizophrenia dx BMI=32.8; Fasting Insulin (mU/mL) =26.1 SUBJECT_SAMPLE_FACTORS - V055 Treatment:Schizophrenia dx BMI=36.9; Fasting Insulin (mU/mL) =20.2 SUBJECT_SAMPLE_FACTORS - V056 Treatment:Schizophrenia dx BMI=27.7; Fasting Insulin (mU/mL) =21.9 SUBJECT_SAMPLE_FACTORS - V057 Treatment:Schizophrenia dx BMI=51.5; Fasting Insulin (mU/mL) =99.0 SUBJECT_SAMPLE_FACTORS - V063 Treatment:Schizophrenia dx BMI=31.8; Fasting Insulin (mU/mL) =16.1 SUBJECT_SAMPLE_FACTORS - V066 Treatment:Schizophrenia dx BMI=44.7; Fasting Insulin (mU/mL) =16.0 SUBJECT_SAMPLE_FACTORS - V068 Treatment:Schizophrenia dx BMI=27.7; Fasting Insulin (mU/mL) =7.7 SUBJECT_SAMPLE_FACTORS - V071 Treatment:Schizophrenia dx BMI=28.8; Fasting Insulin (mU/mL) =13.6 SUBJECT_SAMPLE_FACTORS - V079 Treatment:Schizophrenia dx BMI=30.4; Fasting Insulin (mU/mL) =11.3 SUBJECT_SAMPLE_FACTORS - V084 Treatment:Schizophrenia dx BMI=39.5; Fasting Insulin (mU/mL) =60.5 SUBJECT_SAMPLE_FACTORS - V087 Treatment:Schizophrenia dx BMI=28.2; Fasting Insulin (mU/mL) =25.5 SUBJECT_SAMPLE_FACTORS - V089 Treatment:Schizophrenia dx BMI=23.9; Fasting Insulin (mU/mL) =9.1 SUBJECT_SAMPLE_FACTORS - V092 Treatment:Schizophrenia dx BMI=38.7; Fasting Insulin (mU/mL) =26.5 SUBJECT_SAMPLE_FACTORS - V094 Treatment:Schizophrenia dx BMI=40.3; Fasting Insulin (mU/mL) =15.8 SUBJECT_SAMPLE_FACTORS - V097 Treatment:Schizophrenia dx BMI=22.2; Fasting Insulin (mU/mL) =15.1 SUBJECT_SAMPLE_FACTORS - V100 Treatment:Schizophrenia dx BMI=35.1; Fasting Insulin (mU/mL) =39.2 SUBJECT_SAMPLE_FACTORS - V110 Treatment:Schizophrenia dx BMI=29.3; Fasting Insulin (mU/mL) =8.5 SUBJECT_SAMPLE_FACTORS - V115 Treatment:Schizophrenia dx BMI=32.5; Fasting Insulin (mU/mL) =29.0 SUBJECT_SAMPLE_FACTORS - V116 Treatment:Schizophrenia dx BMI=37.4; Fasting Insulin (mU/mL) =19.3 SUBJECT_SAMPLE_FACTORS - V118 Treatment:Schizophrenia dx BMI=45.7; Fasting Insulin (mU/mL) =25.6 SUBJECT_SAMPLE_FACTORS - V123 Treatment:Schizophrenia dx BMI=20.0; Fasting Insulin (mU/mL) =10.0 SUBJECT_SAMPLE_FACTORS - V126 Treatment:Schizophrenia dx BMI=24.5; Fasting Insulin (mU/mL) =14.0 SUBJECT_SAMPLE_FACTORS - V129 Treatment:Schizophrenia dx BMI=36.5; Fasting Insulin (mU/mL) =34.3 SUBJECT_SAMPLE_FACTORS - V131 Treatment:Schizophrenia dx BMI=34.5; Fasting Insulin (mU/mL) =17.6 SUBJECT_SAMPLE_FACTORS - V133 Treatment:Schizophrenia dx BMI=31.3; Fasting Insulin (mU/mL) =34.7 SUBJECT_SAMPLE_FACTORS - V134 Treatment:Schizophrenia dx BMI=35.0; Fasting Insulin (mU/mL) =18.0 SUBJECT_SAMPLE_FACTORS - V135 Treatment:Schizophrenia dx BMI=30.8; Fasting Insulin (mU/mL) =15.1 SUBJECT_SAMPLE_FACTORS - V138 Treatment:Schizophrenia dx BMI=36.7; Fasting Insulin (mU/mL) =26.4 SUBJECT_SAMPLE_FACTORS - V139 Treatment:Schizophrenia dx BMI=49.7; Fasting Insulin (mU/mL) =10.5 SUBJECT_SAMPLE_FACTORS - V142 Treatment:Schizophrenia dx BMI=28.7; Fasting Insulin (mU/mL) =9.6 SUBJECT_SAMPLE_FACTORS - V144 Treatment:Schizophrenia dx BMI=62.0; Fasting Insulin (mU/mL) =47.1 SUBJECT_SAMPLE_FACTORS - V146 Treatment:Schizophrenia dx BMI=25.7; Fasting Insulin (mU/mL) =18.7 SUBJECT_SAMPLE_FACTORS - V147 Treatment:Schizophrenia dx BMI=46.0; Fasting Insulin (mU/mL) =42.9 SUBJECT_SAMPLE_FACTORS - V148 Treatment:Schizophrenia dx BMI=28.2; Fasting Insulin (mU/mL) =10.6 SUBJECT_SAMPLE_FACTORS - V149 Treatment:Schizophrenia dx BMI=39.2; Fasting Insulin (mU/mL) =21.6 SUBJECT_SAMPLE_FACTORS - V151 Treatment:Schizophrenia dx BMI=26.3; Fasting Insulin (mU/mL) =19.9 SUBJECT_SAMPLE_FACTORS - V154 Treatment:Schizophrenia dx BMI=22.4; Fasting Insulin (mU/mL) =8.0 SUBJECT_SAMPLE_FACTORS - V156 Treatment:Schizophrenia dx BMI=39.0; Fasting Insulin (mU/mL) =86.4 SUBJECT_SAMPLE_FACTORS - V158 Treatment:Schizophrenia dx BMI=25.8; Fasting Insulin (mU/mL) =14.6 SUBJECT_SAMPLE_FACTORS - V163 Treatment:Schizophrenia dx BMI=22.8; Fasting Insulin (mU/mL) =9.4 SUBJECT_SAMPLE_FACTORS - V165 Treatment:Schizophrenia dx BMI=30.0; Fasting Insulin (mU/mL) =10.6 SUBJECT_SAMPLE_FACTORS - V169 Treatment:Schizophrenia dx BMI=30.9; Fasting Insulin (mU/mL) =13.3 SUBJECT_SAMPLE_FACTORS - V172 Treatment:Schizophrenia dx BMI=23.1; Fasting Insulin (mU/mL) =8.2 SUBJECT_SAMPLE_FACTORS - V174 Treatment:Schizophrenia dx BMI=24.2; Fasting Insulin (mU/mL) =18.6 SUBJECT_SAMPLE_FACTORS - V179 Treatment:Schizophrenia dx BMI=28.4; Fasting Insulin (mU/mL) =10.5 SUBJECT_SAMPLE_FACTORS - V183 Treatment:Schizophrenia dx BMI=41.0; Fasting Insulin (mU/mL) =38.8 SUBJECT_SAMPLE_FACTORS - V187 Treatment:Schizophrenia dx BMI=33.8; Fasting Insulin (mU/mL) =26.1 SUBJECT_SAMPLE_FACTORS - V190 Treatment:Schizophrenia dx BMI=32.0; Fasting Insulin (mU/mL) =35.4 SUBJECT_SAMPLE_FACTORS - V191 Treatment:Schizophrenia dx BMI=30.8; Fasting Insulin (mU/mL) =11.0 SUBJECT_SAMPLE_FACTORS - V193 Treatment:Schizophrenia dx BMI=36.5; Fasting Insulin (mU/mL) =14.8 SUBJECT_SAMPLE_FACTORS - V194 Treatment:Schizophrenia dx BMI=40.8; Fasting Insulin (mU/mL) =31.2 SUBJECT_SAMPLE_FACTORS - V198 Treatment:Schizophrenia dx BMI=23.8; Fasting Insulin (mU/mL) =7.0 SUBJECT_SAMPLE_FACTORS - V202 Treatment:Schizophrenia dx BMI=41.8; Fasting Insulin (mU/mL) =16.6 SUBJECT_SAMPLE_FACTORS - V205 Treatment:Schizophrenia dx BMI=45.7; Fasting Insulin (mU/mL) =58.2 SUBJECT_SAMPLE_FACTORS - V209 Treatment:Schizophrenia dx BMI=30.3; Fasting Insulin (mU/mL) =13.9 SUBJECT_SAMPLE_FACTORS - V212 Treatment:Schizophrenia dx BMI=31.2; Fasting Insulin (mU/mL) =16.5 SUBJECT_SAMPLE_FACTORS - V214 Treatment:Schizophrenia dx BMI=26.2; Fasting Insulin (mU/mL) =9.2 SUBJECT_SAMPLE_FACTORS - V215 Treatment:Schizophrenia dx BMI=25.9; Fasting Insulin (mU/mL) =9.3 SUBJECT_SAMPLE_FACTORS - V216 Treatment:Schizophrenia dx BMI=27.1; Fasting Insulin (mU/mL) =9.2 SUBJECT_SAMPLE_FACTORS - V221 Treatment:Schizophrenia dx BMI=33.5; Fasting Insulin (mU/mL) =23.4 SUBJECT_SAMPLE_FACTORS - V223 Treatment:Schizophrenia dx BMI=23.6; Fasting Insulin (mU/mL) =9.8 SUBJECT_SAMPLE_FACTORS - V224 Treatment:Schizophrenia dx BMI=29.8; Fasting Insulin (mU/mL) =15.8 SUBJECT_SAMPLE_FACTORS - V225 Treatment:Schizophrenia dx BMI=20.0; Fasting Insulin (mU/mL) =7.0 SUBJECT_SAMPLE_FACTORS - V228 Treatment:Schizophrenia dx BMI=20.9; Fasting Insulin (mU/mL) =10.0 SUBJECT_SAMPLE_FACTORS - V232 Treatment:Schizophrenia dx BMI=40.1; Fasting Insulin (mU/mL) =39.9 SUBJECT_SAMPLE_FACTORS - V241 Treatment:Schizophrenia dx BMI=34.9; Fasting Insulin (mU/mL) =35.9 SUBJECT_SAMPLE_FACTORS - V249 Treatment:Schizophrenia dx BMI=51.6; Fasting Insulin (mU/mL) =15.1 SUBJECT_SAMPLE_FACTORS - V250 Treatment:Schizophrenia dx BMI=27.6; Fasting Insulin (mU/mL) =16.1 SUBJECT_SAMPLE_FACTORS - V252 Treatment:Schizophrenia dx BMI=27.3; Fasting Insulin (mU/mL) =22.7 #COLLECTION CO:COLLECTION_SUMMARY Fasting blood samples were collected via venipuncture into an additive-free vial CO:COLLECTION_SUMMARY and allowed to coagulate at room temperature for 30 minutes. They were then CO:COLLECTION_SUMMARY centrifuged for 15 minutes at 2500 rcf to obtain serum. Samples were frozen at CO:COLLECTION_SUMMARY -80C, thawed once for sample processing related to parent study, then kept at CO:COLLECTION_SUMMARY -80C until processing for NMR and TLC-GC assays. CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS Additive-free vacutainer #TREATMENT TR:TREATMENT_SUMMARY N/A: this was an observational study #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Serum samples were subjected to a 1:1 methanol:chloroform extraction, then SP:SAMPLEPREP_SUMMARY lyophilized. Prior to NMR the aqueous fraction samples were resuspended and SP:SAMPLEPREP_SUMMARY filtered. Prior to fatty acid analysis the lipid fractions were resuspended and SP:SAMPLEPREP_SUMMARY purified by TLC prior to GC analysis. This is described in more detail in the SP:SAMPLEPREP_SUMMARY attached document. SP:SAMPLEPREP_PROTOCOL_ID EllingrodSamplePrepProtocol SP:PROCESSING_METHOD methanol:chloroform extraction, filtration SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACTION_METHOD methanol:chloroform SP:EXTRACT_ENRICHMENT ultra-filtration (3kDa filters) to remove residual protein SP:EXTRACT_CLEANUP N/A SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION 500uL deuterium oxide for aqueous fraction, lipid fraction was resuspended in SP:SAMPLE_RESUSPENSION hexane prior to GC analysis SP:SAMPLE_SPIKING aqueous fraction: CaFormate 12mM, lipid faction: C17:0 methyl ester #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE - CH:INSTRUMENT_NAME - CH:COLUMN_NAME - #ANALYSIS AN:ANALYSIS_TYPE NMR #NMR NM:INSTRUMENT_NAME Agilent 500/54 Premium Shielded NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D-1H NM:SPECTROMETER_FREQUENCY 500 mHz NM:NMR_PROBE ONE-Probe NM:NMR_SOLVENT D2O NM:NMR_TUBE_SIZE 5mm NM:SHIMMING_METHOD Auto shim (gradient shimming) NM:PULSE_SEQUENCE 1D-NOESY NM:WATER_SUPPRESSION saturation at 80 Hz induced field strength NM:PULSE_WIDTH 5.5ms NM:OFFSET_FREQUENCY around -178Hz NM:CHEMICAL_SHIFT_REF_CPD Formate NM:TEMPERATURE 25 NM:NUMBER_OF_SCANS 32 NM:BASELINE_CORRECTION_METHOD manual NM:CHEMICAL_SHIFT_REF_STD Calcium formate #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS uM NMR_METABOLITE_DATA_START Samples Q005 Q025 Q077 Q160 Q308 Q442 Q504 Q610 Q632 Q897 CCMB_04 CCMB_05 CCMB_15 CCMB_17 CCMB_19 P2721_22 P2721_23 P2721_27 P2721_28 P2721_40 V001 V003 V004 V008 V009 V011 V012 V013 V014 V015 V018 V019 V023 V029 V032 V033 V034 V035 V037 V041 V045 V046 V047 V048 V049 V052 V055 V056 V057 V063 V066 V068 V071 V079 V084 V087 V089 V092 V094 V097 V100 V110 V115 V116 V118 V123 V126 V129 V131 V133 V134 V135 V138 V139 V142 V144 V146 V147 V148 V149 V151 V154 V156 V158 V163 V165 V169 V172 V174 V179 V183 V187 V190 V191 V193 V194 V198 V202 V205 V209 V212 V214 V215 V216 V221 V223 V224 V225 V228 V232 V241 V249 V250 V252 Factors Treatment:Obese control Treatment:Obese control Treatment:Obese control Treatment:Obese control Treatment:Obese control Treatment:Obese control Treatment:Obese control Treatment:Obese control Treatment:Obese control Treatment:Obese control Treatment:Non-obese control Treatment:Non-obese control Treatment:Non-obese control Treatment:Non-obese control Treatment:Non-obese control Treatment:Non-obese control Treatment:Non-obese control Treatment:Non-obese control Treatment:Non-obese control Treatment:Non-obese control Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx Treatment:Schizophrenia dx 2-Hydroxybutyrate 207.24 113.33 10.44 30.01 34.11 17.11 49.27 22.27 110.15 15.03 11.4 12.5 41.9 19.2 13.3 11.8 16.7 11.9 16.3 21.1 14.7 6.1 26.4 26.7 19.9 21.5 10.6 12.1 22.2 47.8 24.3 11.1 18.3 106.8 23.4 19.5 22.3 37.3 40.7 15 17.7 37.1 12.4 33.1 18.7 18.1 14.7 16 12.1 14.9 26.6 53.6 17 14.2 20.1 24 3.5 43.4 15.1 9.8 23.8 37.7 45.4 18.5 40.7 39.8 20.7 14.4 49.8 27.6 25.9 48.1 27.2 14.2 3.9 10.8 13.2 22.1 17.8 28.3 11.2 22.3 20.9 59.9 55.4 27.1 18.6 57.4 14.2 18.3 5.9 16.1 14.1 33.7 21.4 13 20.1 27.3 18.9 36.5 21.8 35.9 16.1 19.7 15 15.4 37.1 15.1 15.6 3-Hydroxybutyrate 208.89 598.13 17.45 46.73 91.25 28.33 102.3 34.18 268.36 69.25 30.6 16.4 42.3 35.1 28.4 31.8 68.6 12.2 139.7 27.2 25.8 28.9 35.9 38 21.9 35 21 23.5 20.7 305.3 28.1 23.5 27.5 139.8 29.7 32.7 19.3 41.3 55.3 18.3 36.3 106.8 22.2 27.8 32.8 45.9 26.3 13.8 30.3 40.9 27.7 180.1 22.6 22 21.7 43.2 27 27.8 22.6 19.6 166.8 21.8 45.3 54.9 162 62 326 118.1 25.3 9.9 320.9 32 42.6 86.6 157.2 12 11.6 10.5 119.2 28.1 59.3 102.9 30.6 32.7 228.2 83.3 354.9 33.2 7.1 41 16.4 21.3 42.2 42.8 19.1 29.2 48 24.9 31.9 27.4 64.6 51.9 174.7 146.6 21.6 48.7 125.4 131.1 221.9 22.7 20.8 118.5 24 14.3 Acetate 87.39 223.47 32.11 39.94 102.23 26.96 20.4 25.19 170.26 12.9 33.5 35.5 64.4 58 41.1 26.8 24.9 27.6 28.4 29.6 23.3 27.6 54.5 70.9 134.5 265.1 198 29.1 29.6 59.2 49.8 52 16.2 249.4 36.7 44.3 42.5 53.8 49 108.9 33.5 71 48.8 65.1 79.9 27.1 137.5 53.1 43.4 70.6 57.9 87.4 26 37.6 13.3 50 89.3 35.5 51.5 42.9 15.1 20.5 16.4 28.2 57 56.9 80.5 47.2 142.2 48.8 42.6 68.1 49.4 92.4 55.5 44.3 51 95.6 55.1 64.8 40 44.9 49.2 38.7 54.5 50.2 45.5 65.1 25.9 54.5 27.7 41.4 42.1 80.7 46.2 34.7 29.9 43.4 23.9 44.3 42.1 102.5 117.7 69.4 28.6 34.2 29.9 171 27.5 34.1 13.5 208.3 160.1 16.8 Acetoacetate 35.89 82.27 2.64 12.59 7.19 3.45 50.52 10.1 5.7 4.9 13.8 8.7 9.9 6.9 5.6 7 0.6 2.7 4.4 5.4 5.7 8.6 3.7 20.4 3.1 4.2 5.1 26.8 5.9 4.3 11 46.8 4 8 10.8 7.7 39.1 3.6 10.3 20.7 5.7 3.8 7.9 2.6 2.2 7.5 5.4 7.7 11.7 26.4 6.2 5.7 9.8 4.7 3.9 5.1 8.3 44.8 5 13.9 10.5 65 12.1 33.6 48 3.2 2.9 67 10.5 2.3 2.9 5.4 5.7 2.4 4.6 7.6 3.4 7.3 6.6 8.8 10.9 22.2 29.7 85.3 13 8.9 4 4.8 15.2 10.2 12.6 7.4 10.4 17.6 16.7 10.1 20.2 8.8 44.2 56.1 4.4 12.9 52.3 31.8 37.6 3.8 4.6 17.7 11.1 9.8 Alanine 1208.18 863.47 276.23 157 448.48 297.49 378.08 222.22 626.95 196.81 168.7 224.5 359.2 253.9 157.6 181.4 163.1 188.2 193.5 216.3 272.1 326 353.5 290.9 250.3 230.4 321.4 192.5 322.6 244.1 209 284.4 119.5 696.4 228.9 363 340 247.9 209.8 275 214.4 270.7 269.8 224.4 160.4 368.9 321.7 302.2 387.1 237.4 207.5 419 252.1 263.1 216.1 214.9 161.8 489.5 271.1 288.5 169.9 197.5 255.6 268.6 207.8 189.5 213.8 246.3 270 189 359 284.5 224.3 414 187.8 299.3 199.1 151.7 268.8 232.3 182 243.4 254.5 209 207 201 142.1 266.2 234.2 194.8 302.7 338.5 330.3 192.3 285.3 208.7 103.8 301.5 227.5 102.2 168.6 279.2 208.8 173.2 307.6 225.5 231.9 153.2 191.6 346.5 205 309.5 369.2 288.9 Arginine 395.07 357.07 47.97 46.25 172.95 79.92 87.27 53.01 373.71 57.98 74.3 88.2 226.7 166.2 179 78 80.8 88 59.2 62 56.4 52.9 116.3 132.5 90.3 107.8 89.9 71.5 100.4 60.9 64.8 54.4 69.6 372 70.1 92.4 137 78.9 112.8 69.1 56.1 110.9 107.9 104.6 92.1 54.2 126.4 88 99.8 153.8 62.7 256.9 110.4 119.9 88.2 122.8 59.3 68.4 103.9 73.3 46.3 44 80.2 157.1 160.4 84.2 131.7 258.3 99.2 37.4 157.8 43 71.9 110.2 179.9 41 56.7 38.9 86.7 113.1 111.4 70.9 113.9 132.8 153.8 143.9 182.6 155.8 81.8 65.5 73.5 169.2 121.2 94.1 153.3 93.1 82.5 194.4 172.7 63.5 65 99.5 98.3 104.4 96.9 107.3 155.9 64.2 58.6 58.3 110.4 80.1 66.3 49.7 Betaine 96.77 86.67 20.88 22.52 68.39 14.64 20.18 20.08 137.31 22.02 13.6 24.7 31.7 21.9 19.1 20.8 19.9 15 24.1 19.7 27.2 24.1 23.8 34.6 34.2 43.9 27.4 11.8 26.9 44.9 23.7 20.3 12.4 15.6 14.4 40.1 17.2 16.2 15 11.9 20 13.3 12.4 10.8 31.3 7.6 12 17 27.2 18.9 35.9 40.9 12 22 16.1 25.1 14 23.7 19.4 15.7 15.6 11.4 18.4 18.2 9.6 24.6 16.8 27.5 27.3 37.6 21.7 26 21.7 22.8 12.4 30.7 15.7 5.1 15.1 18.6 12.7 20.6 8.9 23.2 26.3 18.1 25.4 18.2 13.8 17.1 7 32.3 17.3 11.3 18.2 13.2 17.4 13.6 12.2 11 17.5 48.4 30 27.1 27.1 27.5 44.5 14.7 24.4 18.4 18.7 17.6 39 11 Carnitine 56.69 84.53 16.42 23.99 49.46 21.62 14.17 12.05 133.5 17.09 13.2 19.4 26.3 24.3 13.8 20.2 10.6 12.4 11.2 16.4 26.5 23.5 29.9 38 16.4 26.9 33.7 11.4 28 24.5 19.8 16.3 20.7 20.3 15.1 25.3 21.6 15 16.9 27.6 16.8 20.1 20.2 27.9 26.7 15.7 32.5 23.7 19.4 30.6 22.2 37.6 22.3 24.4 43.1 17.4 19.5 28.1 24.6 26.5 10 14.7 9.3 30.9 16.3 18.8 18.1 32.8 28.7 14.7 31.6 44.2 25.2 21 22.6 27.4 18.8 6.5 18.3 13 22.7 17.6 16.1 29.7 29.2 24.6 31.1 23.3 14.2 25.3 8.9 35 24.4 26.7 12.6 18.3 11.2 17.1 27 23 22.8 17.3 27.5 17.4 30.9 32.1 34.7 13.7 20.8 22.8 14.8 18.1 25.2 31.2 Choline 31.58 28.13 4.95 3.72 17.41 4.65 6.23 6.57 22.62 5.14 4.3 4 9 7.3 6 3.9 3.7 3.8 5.2 4.2 9.5 7.4 4.8 8 10.9 7.9 6.5 3.3 11.9 7.4 4.9 8.7 3.4 14 4.4 4 6.7 3.6 4.4 6.4 5 12.4 7.5 4.8 5.9 2.4 6.1 10.1 9.3 5.4 7 8.4 4.5 7.9 9.3 11 3.4 8.7 6.7 6.8 5.2 3.9 6.5 6.5 7.3 4.2 8.3 7.1 9 7 10.3 7.9 7.1 7.6 6.5 7.3 5.7 3.8 14.1 4.8 9.5 5.7 5.1 8.2 8.5 5.9 9.9 10.7 6.6 5.3 3.6 7.7 8.5 5.5 3.9 5.1 4.7 7.9 6.1 3.8 5.7 7.9 5.8 7.4 6 6.9 7.4 3.5 3.6 6.5 8 6.9 8.5 7 Citrate 291.58 320.53 42.09 32.17 115.09 52.41 95.97 32.93 76.71 45.73 33.5 33.6 34.7 27.9 55.7 46.8 35.5 27.5 59.8 49.1 60 69.1 29.5 44.5 49.6 44.8 50.8 23.6 45 35.6 41.4 63 30.6 2.9 29.5 72.6 52.5 34 47.3 48.6 46.6 48.6 39.9 33.3 21.6 44.6 52.2 26.3 54.3 45.1 75.4 97.1 50.4 36.4 42.6 41.9 28.8 65.3 35 38.1 32 45.1 55.2 41.7 44.5 45.2 52.9 65.9 55.6 28.7 50.4 32.3 34.2 65 53.1 83.7 17.1 31 52.6 70.7 75.8 44.7 46 48.7 71.4 47 64.5 75.1 26.9 52.8 51.5 74.4 75.3 32.3 28.5 31.1 24.7 47.9 45.7 36.2 37.6 70.4 28.2 47.7 50 70.6 51.2 62.5 77.1 42.8 51.1 59 52.2 74.4 Creatine 79.14 95.47 22.62 17.77 26.34 15.05 14.6 26.43 118.38 18.6 9.6 9.9 26.5 14.8 10.1 15.6 15 24 35.4 24.1 12.4 10.7 17.3 30.8 5.4 17.1 16.9 11 27.3 10.6 17.9 12.8 16.1 49 7.3 11.1 24.1 7.1 30.4 28.3 8.1 25.8 10.1 18.3 14.5 13.7 30.6 16 11.6 14.2 21.2 39.8 24.9 15.3 16.7 13.1 7.2 25.2 26.8 8.4 11.2 11.6 12.8 19.7 18.5 10.1 28.5 28.3 11.9 10 27.5 10.5 12.4 14.5 12.4 25.6 12.5 5.8 65.3 14.5 37.5 6.9 17.8 16.4 16.3 22.7 17.5 15.2 8 19.3 19 22.7 18.9 25.7 14.5 12.3 10.5 17 22.7 12 15.3 14.6 22.4 19.7 17.9 14 23.3 6.3 8.9 18.1 11.4 34.1 26.4 60.6 Creatine-phosphate 55.04 40.53 7.62 9.41 24.02 6.43 10.84 3.71 30.49 9.4 9.4 11.5 28.8 13.8 14.2 11 12.3 6.7 9.5 8 13.4 8.5 15 17.8 13.6 22.6 25.5 5.6 10.6 9.4 16.5 12.3 7 43.4 11.7 18.4 24.9 11.6 13.5 11.4 18.9 25.8 18.2 12.9 10.6 6.2 17.4 24.7 18.1 19.5 7.8 21.7 14.5 21.7 4.6 22.7 4.5 17.7 17.2 6 9.4 14.6 6 20.6 8.6 17.7 21.3 30 14.3 13.5 22.3 26 11.1 19.7 13.3 8.5 11.6 7.1 13.4 13.8 14.8 15.6 15.4 17.2 21.8 16.3 19.1 8.8 14 13.1 7 27.4 11.7 12.3 19.7 15.5 14.3 25.7 20.1 11.7 10.8 19.4 15 12.4 10 15.7 13.3 16.4 10.1 8.2 19.4 16.9 11.9 7.1 Creatinine 184.79 184.13 18.23 37.35 117.68 38.45 53.14 23.72 163.62 20.83 33.9 37.9 51 34.5 24.7 36.1 23.5 29.9 25.4 25.6 47.8 33.8 32.3 53.2 32.5 59 41.7 13.7 20.9 25.2 7.5 27.2 20.2 36 25.5 62.2 51.9 23.1 45.2 29.2 14.4 26 86.1 33.2 31.8 4.2 48.8 51.5 44.8 36.4 41.6 45.7 31 38.2 35.9 33.9 26.1 26.6 45.3 23.8 19.7 13.7 45.5 26.1 33.7 19.3 19.8 62.6 48.6 29.2 51.4 32.8 39.4 40.3 37.5 23.5 19.9 18.5 29.4 36.3 47.5 44.8 36.9 43.4 36.9 36.7 43 30.1 45 41 25.3 26 49.6 35 37.4 33.1 30.1 45.9 40.4 32.1 16.1 38.8 30 34 39.6 49 33.1 32 36.6 34.6 32 34 21 20.1 Dimethyl-sulfone 13.57 22.27 1.85 2.46 6.61 2.33 2.25 1.09 17.33 4.1 3 7.7 3.2 3.2 4.3 2 2.7 2.2 3.3 4.3 3.3 2.8 3.1 4.7 3 12 1.4 3.3 2.6 2.3 7.5 2.5 2.6 5.2 2.2 3.1 3.5 2.6 6.9 3.9 180.5 1.4 6.2 5.8 4.7 1.8 4.3 3.9 4.1 3.3 3.6 2.6 5.1 3.5 3.5 2.8 4 4.1 5 2.4 2.7 6 2.7 4 4.6 2.6 3.5 5 1.4 1 3.3 2.8 2.8 1.6 5.6 4.4 5.1 3.7 3.6 2.5 2.9 1.8 5.3 3.2 4.5 1.8 3 7.3 4.4 1.4 3.8 3.2 1.7 1.1 3.7 1.1 3.6 1.5 3.7 4.8 1.8 2.8 2.6 Dimethylamine 14.71 10.27 7.02 13.48 13.52 1.36 4.5 8.3 6.9 2.2 5.6 3.7 2.1 3.4 1.2 8.2 4.3 3.8 6.7 6 1.4 5.3 4.7 3.3 2.6 0.8 6.1 2.1 6 2.5 3.2 1.2 4.6 2.1 1.4 2.6 9.2 3.2 1.2 2.3 2.7 5.6 8.5 9.4 2 6.9 1.9 2.5 6.5 1.6 2.8 3.4 2.1 3.5 3.1 3.7 1.5 2.2 8.2 2.4 8.8 3.9 3.2 2.1 1.1 1.9 Glucose 11373.8 11134.67 2158.56 2138.68 6111.96 2917.34 3046.79 2639.82 11567.6 2191.39 1749.4 2225.6 3460.8 2722.3 1837.3 1747.6 2013.4 2009.2 2323.3 2353.3 2877 2986.8 3414.1 3536.9 2692.2 2945.5 3353.1 2071.7 3638 3023.6 2832.5 2733.6 1737.6 4356.9 2316.2 3377.3 4108.2 3005.2 2204.2 3220.2 2234.9 2713.4 3046.4 2728.1 2306.4 3943.3 3624.5 2085.7 3134.5 2256.1 6489.7 3927.4 2736.9 2323.3 2195.1 2615.4 1655.6 3885.9 2231.4 2524.7 1849.7 1998.7 2655.3 2947.8 2245.9 2924.9 3323.6 3010.6 2823.2 1664.2 3171.6 2571.7 2191.5 3217.8 2919 3796.9 2071.6 1437.5 3275.8 2978.2 2516.9 2478.7 3117.7 2831.6 3061.9 2578.1 2257.9 2246.3 2594 2576.8 2392.1 4182.1 3079.3 2711.5 2328.3 2282.8 1764.7 2439.3 3146.7 2028.2 2446.4 2809.5 3196.6 2617.5 2654.1 2835.8 2855.7 1769.4 2246.1 3838.3 4543 3044.1 4138.5 2278.6 Glutamate 304.77 257.47 53.26 30.78 218.84 53.51 46.59 64.63 219.68 18.98 39.8 45.2 143.5 65.3 32.8 41.9 33.5 39.3 34.3 34.6 33.7 109.4 44.5 82 36.8 70.1 80 23.5 67.5 40.6 48.7 30.7 28.3 189.1 47.2 126.2 74 53.5 43.7 36.5 36.6 70.7 57.9 46.5 51.7 56.5 44.2 65.1 107.2 40.5 70.2 43 46.5 61.6 83.4 99.6 23.4 72.3 58.9 35.3 54.1 29.8 44.9 107.9 63.8 68.4 74.6 122.1 244.8 78.7 91.8 77.7 224.5 133.1 103.6 261 182.2 50.7 140.1 173.7 127.4 115.8 100.2 45 49.8 37.6 67.4 52.2 55.9 34.6 54.9 42.8 58.4 36.5 73.6 40 37.8 105.3 98 40.2 51.8 36.3 62.8 53.6 86.4 46.2 45.3 22.9 20.5 59.1 83.5 17.4 84.3 59.5 Glutamine 1173.17 1550.27 326.73 261.48 855.18 294.07 403.42 341 1413.34 305.45 223.1 345.4 304 326.3 316.6 289.6 304.9 272.4 268.5 326 412.4 421.4 365.4 329.9 409.5 394.9 467.4 188.3 388 269.7 225.7 418.8 198.6 388.5 203.6 462.5 397.7 221.3 425.1 369.7 284.1 397.9 368.4 272.7 322.7 189.9 489.2 366.6 380.4 363.2 273.5 553 389.2 343.6 282.1 277.4 209.9 449.5 251.8 341.2 209.7 285.5 391.1 373.6 235.3 400.9 317.7 423.8 189.3 231.5 356.2 367.4 90.6 177.7 206.2 125.3 47 94.1 220.5 168.3 162.5 201.3 254.6 364.8 390.7 424.6 226.3 431.1 419 325.3 245.4 329.2 346 409 342.2 318.4 232.7 294.6 347.3 178.6 241.6 404.2 357.7 332.5 318 399.2 406.7 247.9 314.1 447.4 312.3 309.3 296.7 294.8 Glycerol 504.02 418.53 49.46 53.36 118.84 47.76 157.59 99.96 381.7 97.67 105 59.6 432.1 134.1 75.8 67.5 68.4 41.6 66.4 40.2 68.7 44.2 40 46.1 49.5 66.7 43.8 35.1 464.5 89.9 27.4 98.9 69.8 182.1 68.1 62 49.1 78.3 155.3 60.6 46.6 162.3 39.3 70.3 78.2 17.8 151.3 93.4 76.7 200.7 428.3 175.9 65.1 42.9 102 49.8 17.9 381.4 48.8 39.2 105 64.7 108 71 580 80.4 168 98.7 85.7 345.8 100.7 69.5 136.4 117.7 101.5 94.3 58.6 40.9 100.4 64.3 139.4 100.4 137 45.8 126.3 126.1 79.9 99.1 94.6 47.1 31 107.7 1092.1 64.2 236 70.1 41.1 112.1 93.5 266.7 68.5 81.8 135.7 94 59.2 52.7 50 44.7 79 707.7 74.5 91.1 51.2 69 Glycine 347.77 800.53 113 82.89 267.95 123.98 138.48 143.37 423.74 133.9 101.9 168.1 109.4 123.8 124.4 145 158 115.2 150.8 130.3 160 161.9 222.4 225.7 223.8 262.8 249.2 87.9 137.7 153.4 155.1 228.4 84 260.4 101.3 148.1 187.7 153.7 247.2 271.9 109 262.7 182.8 93.7 129.9 103.5 302.4 154.6 201.4 199.7 67.6 268.3 155.2 187.3 176.6 157.1 140.1 297.3 172.1 202.9 71.5 203.7 112.1 101.6 62.7 183.6 158.6 166.2 157.6 63.5 182.4 142.6 112 253 202.4 155.7 102.5 101.4 559.9 164.5 108.9 112.6 87.3 147 193.2 154.1 131.8 152.5 118.6 166.3 77.4 108.3 130.9 121.9 157.7 170.2 90 169.4 102 78.5 149.3 212.9 195 142.3 194.5 221.9 128.1 161.1 142.1 204 95.2 215.1 143.2 234 Histidine 97.66 130.53 39.01 29.08 82.95 26.41 51.42 25.8 109.9 37.23 23.8 32.1 30 49.3 30.7 23.4 29.9 20.4 35.2 31.9 40 29.4 12.9 39.7 46.1 19 43.1 22.9 32.4 22.9 35.5 17.1 15.2 32.3 44.2 20.4 32.2 34 21.7 51.2 29.7 22.6 33.2 31.9 23.5 31.6 36.9 53.2 36.9 26.2 20.7 46.4 31.4 21.9 34.1 17 24 18.3 13.6 21.2 18.1 48.4 30.4 43.2 31.8 20.2 14.2 20.6 20.6 10 31.6 22.6 17.3 19.1 32 32.3 14.3 24.6 9.4 24 23.6 36 20.7 34.9 19 13.5 21.5 25.2 16.7 20.7 12.9 15.2 25.1 6.8 26 36.8 24 23.5 19.1 38.3 27.7 21.1 35.5 26.4 35.3 Isoleucine 186.57 149.07 36.64 40.23 104.46 38.45 47.13 31.08 170.38 30.84 23.6 34.1 56.5 31.3 29.2 27.3 20.3 25.6 25.1 19.9 39.3 47.8 42.4 79.3 42 35.9 62.6 31.4 44.5 41.7 36 27.3 23.3 92.7 32.9 42.2 53.5 35.5 24.3 26.2 32 30.7 44.2 22.3 30.8 36.8 47.9 34.1 43.3 39.7 34.2 50.5 29 51.4 50.6 54.7 27.5 46.6 29.9 41.4 45.5 23.6 49 49.6 34.7 32.4 31.8 62.7 56.1 22.7 52.4 51.4 36.1 58.4 47.2 42.3 17 22.2 36.1 46.7 39.5 27.8 48.3 35.3 51.5 51.2 52.5 60.3 29.5 39.6 33 45.4 41 30.5 37 34.4 26.1 33.4 46.5 33 24.8 36.7 31.8 29.3 48.4 42.1 36.9 27 30.4 43.9 38.6 35.4 59.6 19.6 Lactate 5843.28 2616.53 1050.18 536.27 3269.38 1344.88 1049.02 627.53 2002.06 705.79 1001.5 705.9 1430.9 1348.8 808 449 429.2 580.1 959.9 969.2 769.7 3587.8 1930.5 2575 897.5 672.7 3246 592.3 1350.5 1184.1 995.7 892.8 563.8 2849.4 1176.9 1197.7 1364.6 1198.5 835.9 734.6 793.8 1178.9 529.9 1055.8 782.7 3526.1 963.7 1216 873.8 1690 853.7 1098 1688.3 1999.5 1103.5 966.1 722.9 1560.3 1257.4 1780.4 723.4 364.8 1145.8 711.8 1222.3 1275 903.2 971.5 908.8 815.4 3252.6 798.7 737 1605.9 674.8 881.3 769.6 570.5 1046.9 667.1 719.6 952.3 3423.7 649 1131.9 1238 722.6 1048.3 624.8 675.5 887.3 962.2 1074.3 622.9 673.4 727.1 495.3 738 726.2 411.3 672.7 954.9 1128 667.8 850.3 1697.5 847.7 753.7 813.1 1921.2 645.9 894.9 957.2 1079.2 Leucine 296.27 253.07 60.03 50.69 166.79 68.15 79.33 58.63 316.06 59.39 32.8 63.4 90.6 54.9 59.9 47.7 43.6 47.4 41.3 38.5 84 75.8 56.9 103.4 77.6 63.3 101.9 50.4 78.9 67.3 60.8 42.9 38.9 144.9 53.6 83.4 104.2 53.6 43.7 43.5 51.1 52.5 61 49.3 48.2 58.4 93.2 56.7 73.1 67.9 48.7 103.9 45.5 83.3 76.6 85.6 50.7 83.3 66.1 50.6 57.1 32.6 67 95.6 57.5 37.4 44.3 85.2 80.4 22.9 98.2 70.6 51.6 68.8 67.4 58.5 42.1 29.9 47 60.5 60.9 61.7 70.5 58.2 50.9 73.8 76.8 78.3 47.8 63.4 46.1 79.9 73.5 50.3 63.9 42.1 40.8 62.1 78.4 47.2 42.7 70.4 44.4 54.6 101.9 82 67.1 50.5 47.4 76 73.5 64.7 93.9 56.2 Lysine 488.93 365.87 103.25 97.93 253.04 86.89 128.82 93.84 427.06 90.63 87.5 113 130.6 92.2 92.7 70.4 73.5 60.6 73.6 82 104.1 110.7 102.1 110 95.6 80 126.6 54.5 116.1 94.9 77.1 84.6 70.7 258 73.3 124.2 121.7 86.9 90.7 124.7 69.2 78.8 102.5 71.5 82.5 78.1 123.2 114.6 138.2 87.5 79.7 123.6 71.9 93.4 115 104.1 54.2 103.8 103.2 69.9 58.9 80.7 87.5 125.2 90.4 82.4 83.2 122.4 114.1 42.3 133.2 108.7 72.7 106.4 79.1 121.3 29.3 45 89.8 108.4 75.4 69.1 82.1 88 96.9 87.4 81 102.4 68.3 91.7 94.8 106.6 111.3 97.7 98.8 84.6 40.4 98.5 122.5 58.1 78.2 93.3 73.8 90.5 147.5 99.1 121.6 77.7 68.1 74.9 86.8 78.4 137.2 93.2 Methionine 88.65 85.33 13.45 13.74 42.5 19.29 20.61 10.51 82.36 15.29 14.1 19.3 33.2 20.2 14.1 22.9 15.1 14.9 15.9 16.7 13.9 16.8 24.5 28 21 22 29.3 14.3 17.5 17.8 14.4 18.5 10.7 46.2 15.5 22.2 27.7 16.3 21.8 18.1 19.7 22.4 20.2 16.3 12.1 13.1 21.7 19.6 22.1 31.8 19.2 24.6 16.6 36.1 27.1 24.1 12.1 19 17.9 23 13.3 10.2 12.4 17.8 17 18.3 13.3 27.6 14.6 9.6 31.2 12.1 17.3 21.7 13.6 19.3 14.2 13.1 13 18.6 14.4 18.7 22.8 20.4 24.4 19.3 26.4 15.1 22.5 28 15.4 25.8 14 26.9 17.6 20.3 32.1 18.9 13.1 12.8 19.5 11.4 17.1 21.7 24.7 21.3 16 10.2 20.9 18.8 16 24.5 20.2 O-Acetylcarnitine 15.73 33.07 3.55 4.39 9.29 4.65 5.05 3.03 26.43 5.66 3 6.4 6.6 3.7 2.7 4.4 4.8 2.5 4.9 4.8 4.6 3.5 3.8 6.2 1.8 5.5 6.3 2.2 4.2 5.7 1.8 1.8 3 9.9 2.2 6.4 4.8 2.3 8.7 3.4 2.1 7.5 6.8 4.6 4.4 2.6 6.3 1.9 4.5 5.8 4.3 9.3 3.9 3.2 8.7 2 3.7 3.6 4.4 4.5 4.8 4.1 3.3 6 6 4.3 8.9 7.7 5.5 2.4 11.1 7 5.8 3.3 4 2 2.1 3.3 4.1 2.8 6.4 5.3 3.8 4.7 7.5 6.4 10.5 5.3 4.2 5 2.7 5 6.5 6.8 4.8 3.6 5.8 2 4.8 4.4 6.5 5.2 7.1 5.6 3.2 6.5 9.2 5.3 5.4 3.3 3.9 6.2 2.5 3.1 O-Acetylcholine 13.82 14.8 1.05 1.58 6.61 2.05 1.72 1.09 13.4 1.13 1.7 3 5.9 3.2 2.6 4.5 4.1 2 3.4 2.5 2.5 3.3 4.8 2.6 1.8 2 2.5 2.3 4.2 3.8 1.3 2.5 2.4 6.2 2.3 2.3 2.8 2.4 2.1 4.7 4.6 4.4 3.2 4.3 3 1 4 3.6 2.4 2.9 2.5 2.7 3.8 5.7 7.1 7.3 1.7 2.9 2.8 2.8 3.3 1.8 4.9 7.8 3.1 2.5 5 3.7 3.9 2.6 6.9 0.9 2.3 3.8 4.9 3 1.2 3.3 2.1 3 6.8 3.9 4.9 5 3.4 4.7 8.9 3.7 3 2.4 6 5.9 5.3 3 4.2 5.3 3.8 7.1 6.2 3.4 1.8 1.8 4.3 3.6 2.2 4.2 2.2 1.7 1.1 5.6 6.5 2.2 5 3.5 Ornithine 181.62 156.13 46.06 29.66 123.3 44.34 43.26 34.11 134.73 29.13 23.2 37.9 49.7 39.4 31.4 20.7 22.3 21.6 21 27.9 35.3 55.4 39.8 63.7 50.3 49.9 61.2 32.8 50.9 39.9 18.9 50.6 32.5 75.1 34.3 44.1 40.5 39.6 34.6 47.2 23.5 72.9 51.8 31.4 24.9 34.4 54.1 47.9 51.5 43.8 19.7 57.1 33.3 42.9 41.9 31.5 29.4 31.3 35.1 44.6 28.2 32 47 57.7 14 26.7 58.9 52.3 57.5 15.3 62 40.1 28 38.7 63 21.7 17.8 17.3 64.1 36.9 31.7 32.9 35.9 41 62.8 26.7 39.8 61.7 32 38.5 15.9 64.9 41.4 32 31.5 26.2 54.6 31.9 27.5 42.4 54.7 42 40 46.1 33.7 40.8 24 23.5 46.8 42 30.4 60.9 27.6 Phenylalanine 261.78 192.93 26.71 30.64 113.39 44.06 53.89 23.79 176.41 35.34 34.6 47.7 48 56.3 35.1 36.9 39.2 31.7 28.9 35.4 60.1 35.8 49.1 64.9 57.2 37.5 54.3 22.5 58.5 30.1 41.5 41.4 26.8 66.9 41.1 39 78.3 32 27.7 50.5 20.4 48.7 39.6 40.9 22.2 34.2 34.7 39.8 60.6 47.9 29 74.8 39.6 49.4 45.6 55.7 20 46.6 49.1 46.8 30.7 25.1 38.9 40.4 29.4 19.3 33.6 53.7 49.8 17.8 58.8 27.4 25 42.8 37.7 41.7 18.1 29.2 26.8 45.2 37 22.7 67.6 42.7 49.4 34.1 53.8 50.4 40.1 59 42.4 40.3 50.9 34.7 29.8 28.2 26.7 62.6 31.9 7.6 28.1 40.4 14.3 36.6 72.7 46.8 29.1 30.8 26 52.7 40.9 51.7 48.6 41.4 Proline 465.21 384.93 124.03 80.71 252.77 131.92 145.03 96.19 353.92 80.27 59 98.1 144.3 99.6 114.4 98.1 61 61.5 74 63.8 132.4 159.2 160.2 188.2 104.2 150.9 92 66.7 88.3 92.4 103.6 92.9 67.6 579.9 74.3 184.2 140.2 87.3 96.7 49.8 108.7 101.2 149.3 68.4 141.4 103.9 103.6 97.4 115.3 139.6 103 126.1 94.2 117 224.1 95.8 59.2 188.9 126.8 98.7 93 66.4 114.4 121.4 87 113.5 103.4 160 126 88.9 101.4 104.5 72.9 127.7 137.1 133.9 87.8 51.6 75.8 233 107.5 82.3 118.2 99.2 103 116.3 65.7 101 109.8 103.2 92 144.3 129.7 85.5 95.6 101.4 92.5 123.6 130.5 41.4 58.8 100.1 119 96.6 101.7 76.3 67.7 60.2 69.9 192.1 97.1 116.1 146 123.1 Pyroglutamate 93.09 175.07 17.86 24.22 38.57 19.43 20.5 18.04 115.43 16.88 32.4 35.7 62.9 35.8 33 23.1 22.3 21.7 21.4 26.6 14.7 10 43.5 65.9 20.4 40.8 16.6 18.5 27.3 26.5 49.5 26.8 19.1 138.2 33.1 16 13.7 33.8 29.1 28.7 33.8 52.9 42.7 25.7 40.2 25 30.4 30.8 41.2 41.5 52 35.5 39.2 33.2 24.9 29.4 15.3 19.4 21.2 12.4 31.8 15.8 24.2 48.3 62 52.3 84.5 54.3 25.3 34.9 22.6 20.4 17.9 33.4 49.9 16.1 20.1 12.1 46.1 35.3 33.1 42.9 38.4 52 47.8 39.6 27.4 43.8 5.9 18.6 14.2 88 54.5 23.5 27.4 26.9 16.2 42.5 38.5 33.4 20 23.1 45 18.5 20.9 13.2 30.6 8.9 28.4 21.6 19.2 24.6 10.3 19.3 Serine 212.95 320.67 63.34 47.26 141.43 58.84 90.28 68.41 266.52 73.26 41.4 63.5 112.2 82.9 48.8 57.9 50.7 52.9 69.7 44.7 54.5 66.8 72.9 74.9 52.1 78.5 53.5 24.5 75 71.7 47.5 39.7 46 136.7 48.5 87.6 51.3 49.8 84.4 81.6 43.7 91 55.6 60.4 66 59.7 95.3 62.2 85.2 70.4 76.3 111.2 61.1 72 68.9 73.8 53.8 74.7 80.6 69.7 50.2 47.4 60.6 88.8 40.3 86.5 93.9 90.4 67.2 48.7 96.2 59.3 46.7 87.1 124.8 43.4 42.2 45.7 68.5 52.8 69.6 62.4 68.1 59.5 69.1 83.3 68.5 130.2 54.4 48.7 40 67.5 62.2 48.4 64.8 47.1 62.7 106.4 54.4 52.8 56 61 58.2 86.7 77.4 77.7 67.8 52.1 42.7 49.9 65 48.9 88 67.6 Taurine 338.76 314.8 56.17 67.21 157.05 108.93 85.45 40.96 335.23 39.76 49.3 50.1 94.6 79.1 61 56.5 43.7 58.7 28 69.8 82.3 86.4 55 33.5 29.1 126.7 95.7 21.6 84.5 41 36.8 45.9 37 170.7 24 55.7 85.9 61.7 53.8 50.4 56.9 92.2 63.6 37 52.1 11.9 52.2 120.7 77 73.4 48 50.2 70.9 111.2 40.8 63.9 50.8 119.9 62.8 68.4 39.4 33.6 39.3 98.6 55.5 42.5 101.9 119.1 116.2 38.5 116.4 70.8 50.6 90.6 62.2 44.3 43.7 35.7 47.4 61.1 58 52 47.7 79.2 59.8 104.4 88.7 62.7 58.8 65.5 24.3 53 86.2 93.7 48.2 54.3 51 84.3 66 54.1 55.5 64.2 79.1 72 59.8 63.6 108.4 54.7 48.8 56.1 20.6 42.3 42.8 47.9 Threonine 195.82 301.87 78.7 51.81 138.13 51.45 98.01 68.15 277.46 50.06 50.3 57.9 86.7 56.6 46.9 49.6 58.3 56 65.9 53.8 67.8 52.8 47.1 56.3 108.1 65.1 97.7 40.3 76.8 40.8 54.5 20.7 133 59.4 62.7 83 50 39.2 48.7 46.8 79.4 34.9 73.7 62.3 67.7 88.5 94.3 82.6 71.5 58.6 97.2 39.6 75.9 74.2 72.1 33.4 92.4 44.8 83.3 51.1 35.1 72.2 69.6 45.5 60.7 45.5 139.8 68.3 51.7 82.3 85.5 47.1 55.3 52 36.9 41 26.5 71 33.4 40.3 36 56.8 83.7 85.9 65.8 62.9 74.9 42.3 52.5 62.1 69.2 52.1 49.2 50.9 79.4 56.8 36.9 82.9 44.5 70.4 82.2 87.5 71.6 47.5 64.6 58.9 35 66.9 80.5 70.1 Tryptophan 20.3 39.6 69.2 41.4 20.9 17.6 22 17.9 20.8 10.1 3.6 8.1 24.9 36.8 22.6 8.1 14 89.9 25 11.4 27.8 19.1 14.3 27.8 8.3 22.8 12.1 14.4 16.9 20 21.8 33.4 15.7 56.4 12.5 11.8 17.4 9.7 19.3 17.4 10.2 21.4 12.1 7.8 18 17.8 5.2 17.4 9.6 11.5 10 12.8 11.4 27.9 29.8 35.7 9.8 15.4 26 30.5 12.4 18.4 14.5 9.9 6.9 19.8 24.9 11.4 7.3 9 9 6.9 21.7 Tyrosine 173.38 151.33 40.27 39.56 103.04 46.66 56.14 34.52 176.16 33.67 26.4 45.5 63.5 45.8 30.8 33.4 34.7 29.1 30.1 37.7 36.4 27.2 36.5 55.4 53 33.8 50.9 22.2 42.5 26.9 28.8 42.4 28.3 56.7 41.5 36.6 63.8 33.2 21.6 37.9 28.2 59.5 25.6 40 20.8 31.1 49.6 33.6 56.7 42.5 52 55.4 30 51.1 53.6 50.6 20 45.6 42.3 43.8 45.9 19.9 39 40.3 41 40.5 31.3 60.4 41.1 26.2 47.2 33.4 37 37.1 36.5 48.9 32.7 23.4 26.9 32.5 34 28.7 48.7 37.4 37.8 42.4 51.9 41 39.3 42 39.4 29.7 57.3 29.5 34.3 40.9 25.1 60.3 46.8 11.3 27.2 34.4 23.2 30.7 56.6 39.9 39.7 28.8 26.7 57.9 35.2 38.7 48.2 42.1 Valine 604.47 504.4 133.76 120.38 342.59 129.73 170.47 121 708.58 113.73 86 116.2 146.6 133.1 97.3 80 82.5 80.7 91.4 97 137.9 148.9 129.8 180.6 137.2 125.7 189.9 106.9 167.9 167.5 133 84.1 80.3 260.3 121 140.6 218.5 113.5 102.7 95.8 87.7 111.6 109.5 114.9 123.2 123.8 172.3 119.2 133 123.2 122 191.7 92.9 153 131.3 154 81.2 188.6 118.8 94.5 110.3 66.3 126.7 157.7 116.7 100.5 133.6 158.6 155.4 59.6 164.1 160 121.1 133.7 133.1 161.7 72.1 70.5 108 118.7 117.7 118.8 132.2 115.1 87.6 146.1 124.2 152.2 92.8 133.6 101.9 177.1 154.7 100.7 127 108.9 71.5 105.7 118.1 90.3 82.5 140.3 96.8 101 191.5 149 129.7 82.2 114.4 172.3 126.5 115.3 191.7 87 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID 2-Hydroxybutyrate C05984 3-Hydroxybutyrate C01089 Acetate C00033 Acetoacetate C00164 Alanine C00041 Arginine C00062 Betaine C00719 Carnitine C00318 Choline C00114 Citrate C00158 Creatine C00300 Creatine-phosphate C02305 Creatinine C00791 Dimethyl-sulfone C11142 Dimethylamine C00543 Glucose C00031 Glutamate C00025 Glutamine C00064 Glycerol C00116 Glycine C00037 Histidine C00135 Isoleucine C00407 Lactate C00186 Leucine C00123 Lysine C00047 Methionine C00073 O-Acetylcarnitine C02571 O-Acetylcholine C01996 Ornithine C00077 Phenylalanine C00079 Proline C00148 Pyroglutamate C01879 Serine C00065 Taurine C00245 Threonine C00188 Tryptophan C00078 Tyrosine C00082 Valine C00183 METABOLITES_END #END