#METABOLOMICS WORKBENCH qzang_20220523_122804 DATATRACK_ID:3271 STUDY_ID:ST002178 ANALYSIS_ID:AN003567 PROJECT_ID:PR001386 VERSION 1 CREATED_ON May 27, 2022, 12:33 pm #PROJECT PR:PROJECT_TITLE Age-independent Cardiac Protection by Pharmacological Activation of Beclin-1 PR:PROJECT_TITLE During Endotoxemia and Its Association with Energy Metabolic Reprograming in PR:PROJECT_TITLE Myocardium — A Targeted Metabolomics Study PR:PROJECT_TYPE A Targeted Metabolomics Study PR:PROJECT_SUMMARY Background: We previously showed that Beclin-1-dependent autophagy is cardiac PR:PROJECT_SUMMARY protective in a rodent model of endotoxemia using young adult mice. In this PR:PROJECT_SUMMARY report, we compared the potential therapeutic effects of pharmacological PR:PROJECT_SUMMARY Beclin-1 activating peptide, TB-peptide, on the cardiac outcomes of young adult PR:PROJECT_SUMMARY and aged mice during endotoxemia. We further examined alterations in myocardial PR:PROJECT_SUMMARY metabolism induced by lipopolysaccharide (LPS) challenge with and without the PR:PROJECT_SUMMARY TB-peptide treatment. Methods and Results: C57BL/6J mice of 10-week and PR:PROJECT_SUMMARY 24-month-old were challenged by LPS at doses at which cardiac dysfunction PR:PROJECT_SUMMARY occurred. Following the treatment of TB-peptide or control vehicle, heart PR:PROJECT_SUMMARY contractility, circulating cytokines, and myocardial autophagy were evaluated. A PR:PROJECT_SUMMARY targeted metabolomics assay was applied to analyze cardiac metabolism. PR:PROJECT_SUMMARY TB-peptide boosted autophagic response, attenuated cytokine production, and PR:PROJECT_SUMMARY improved cardiac performance in both young and aged mice during endotoxemia. A PR:PROJECT_SUMMARY targeted metabolomics assay was designed to detect a pool of 361 known PR:PROJECT_SUMMARY metabolites, of which 156 were detected in at least one of the heart tissue PR:PROJECT_SUMMARY samples. LPS-induced impairments were found in glucose and amino acid (AA) PR:PROJECT_SUMMARY metabolisms in mice of all ages, and TB-peptide provided ameliorative effects to PR:PROJECT_SUMMARY rescue these alterations. However, lipid metabolites were upregulated in the PR:PROJECT_SUMMARY young group but moderately downregulated in the aged by LPS, suggesting an PR:PROJECT_SUMMARY age-dependent response. TB-peptide mitigated LPS-mediated trend of lipids in the PR:PROJECT_SUMMARY young mice but provided little effect on the aged ones. Conclusion: PR:PROJECT_SUMMARY Pharmacological activation of Beclin-1 by TB-peptide protects the heart in both PR:PROJECT_SUMMARY young and aged population during endotoxemia, suggest a therapeutic potential PR:PROJECT_SUMMARY for sepsis-induced cardiomyopathy. Metabolomics analysis suggests that this PR:PROJECT_SUMMARY age-independent protection by TB-peptide is associated with reprograming of PR:PROJECT_SUMMARY energy production via glucose and AA metabolisms. PR:INSTITUTE Loyola University Chicago Stritch School of Medicine PR:DEPARTMENT Surgery PR:LAST_NAME Zang PR:FIRST_NAME Qun PR:ADDRESS 2160 S. 1st Ave, Maywood, IL 60153 PR:EMAIL qzang@luc.edu PR:PHONE 708-327-2472 PR:FUNDING_SOURCE This work is supported by Nathan Shock Center Pilot Award (to Q.S.Z.), National PR:FUNDING_SOURCE Institute of Health grant 2R01GM111295-01 (to Q.S.Z.), HL109471 and CA215063 (to PR:FUNDING_SOURCE Z.P.L.), R01HL158515 and R01GM124108 (to J.L.), R01AG049494 (to D.P), American PR:FUNDING_SOURCE Heart Association grant AHA 19TP34910172 (to Z.P.L., AND NIH P30 AG013280 (to PR:FUNDING_SOURCE the University of Washington Nathan Shock Center). We also acknowledge The PR:FUNDING_SOURCE Northwest Metabolomics Research Center at the University of Washington, Seattle, PR:FUNDING_SOURCE and NIH S10 Grant 1S10OD021562-01 (to D.R) that funded a purchase of the LC-MS PR:FUNDING_SOURCE system used to acquire targeted metabolomics data. PR:CONTRIBUTORS Matthew Kim, B.S, Azadeh Nikouee, PhD, Raymond Zou, Di Ren, PhD, Zhibin He, PhD, PR:CONTRIBUTORS Ji Li, PhD, Lu Wang, PhD, Danijel Djukovic, PhD, Daniel Raftery, PhD, Hayley PR:CONTRIBUTORS Purcell, B.S, Daniel Promislow, PhD, Yuxiao Sun, PhD, Mohammad Goodarzi, PhD, PR:CONTRIBUTORS Qing-Jun Zhang, PhD, Zhi-Ping Liu, PhD, and Qun Sophia Zang, PhD #STUDY ST:STUDY_TITLE Age-independent Cardiac Protection by Pharmacological Activation of Beclin-1 ST:STUDY_TITLE During Endotoxemia and Its Association with Energy Metabolic Reprograming in ST:STUDY_TITLE Myocardium — A Targeted Metabolomics Study ST:STUDY_SUMMARY Background: We previously showed that Beclin-1-dependent autophagy is cardiac ST:STUDY_SUMMARY protective in a rodent model of endotoxemia using young adult mice. In this ST:STUDY_SUMMARY report, we compared the potential therapeutic effects of pharmacological ST:STUDY_SUMMARY Beclin-1 activating peptide, TB-peptide, on the cardiac outcomes of young adult ST:STUDY_SUMMARY and aged mice during endotoxemia. We further examined alterations in myocardial ST:STUDY_SUMMARY metabolism induced by lipopolysaccharide (LPS) challenge with and without the ST:STUDY_SUMMARY TB-peptide treatment. Methods and Results: C57BL/6J mice of 10-week and ST:STUDY_SUMMARY 24-month-old were challenged by LPS at doses at which cardiac dysfunction ST:STUDY_SUMMARY occurred. Following the treatment of TB-peptide or control vehicle, heart ST:STUDY_SUMMARY contractility, circulating cytokines, and myocardial autophagy were evaluated. A ST:STUDY_SUMMARY targeted metabolomics assay was applied to analyze cardiac metabolism. ST:STUDY_SUMMARY TB-peptide boosted autophagic response, attenuated cytokine production, and ST:STUDY_SUMMARY improved cardiac performance in both young and aged mice during endotoxemia. A ST:STUDY_SUMMARY targeted metabolomics assay was designed to detect a pool of 361 known ST:STUDY_SUMMARY metabolites, of which 156 were detected in at least one of the heart tissue ST:STUDY_SUMMARY samples. LPS-induced impairments were found in glucose and amino acid (AA) ST:STUDY_SUMMARY metabolisms in mice of all ages, and TB-peptide provided ameliorative effects to ST:STUDY_SUMMARY rescue these alterations. However, lipid metabolites were upregulated in the ST:STUDY_SUMMARY young group but moderately downregulated in the aged by LPS, suggesting an ST:STUDY_SUMMARY age-dependent response. TB-peptide mitigated LPS-mediated trend of lipids in the ST:STUDY_SUMMARY young mice but provided little effect on the aged ones. Conclusion: ST:STUDY_SUMMARY Pharmacological activation of Beclin-1 by TB-peptide protects the heart in both ST:STUDY_SUMMARY young and aged population during endotoxemia, suggest a therapeutic potential ST:STUDY_SUMMARY for sepsis-induced cardiomyopathy. Metabolomics analysis suggests that this ST:STUDY_SUMMARY age-independent protection by TB-peptide is associated with reprograming of ST:STUDY_SUMMARY energy production via glucose and AA metabolisms. ST:INSTITUTE Loyola University Chicago Stritch School of Medicine ST:DEPARTMENT Surgery ST:LAST_NAME Zang ST:FIRST_NAME Qun ST:ADDRESS 2160 S. 1st Ave, Maywood, IL 60153 ST:EMAIL qzang@luc.edu ST:PHONE 708-327-2472 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:AGE_OR_AGE_RANGE 10-week and 24-month SU:GENDER Male #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#1_POS Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#1_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#1_POS Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#1_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-1_POS Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-1_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-2_POS Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-2_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-3_POS Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-3_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-4_POS Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-4_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-5_POS Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-5_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-6_POS Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-6_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-7_POS Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-7_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-8_POS Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-8_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-9_POS Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-9_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-10_POS Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-10_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#2_POS Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#2_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#2_POS Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#2_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-11_POS Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-11_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-12_POS Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-12_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-13_POS Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-13_POS.mzML SUBJECT_SAMPLE_FACTORS - 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2020-08-17_Zang-43_Box2Redo-QC(I)#3_POS Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#3_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#3_POS Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#3_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-21_POS Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-21_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-22_POS Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-22_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-23_POS Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-23_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-24_POS Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-24_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-25_POS Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-25_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-26_POS Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-26_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-27_POS Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-27_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-28_POS Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-28_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-29_POS Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-29_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-30_POS Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-30_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#4_POS Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#4_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#4_POS Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#4_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-31_POS Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-31_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-32_POS Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-32_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-33_POS Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-33_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-34_POS Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-34_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-35_POS Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-35_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-36_POS Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-36_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-37_POS Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-37_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-38_POS Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-38_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-39_POS Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-39_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-40_POS Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-40_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-41_POS Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-41_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-42_POS Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-42_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-43_POS Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-43_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#5_POS Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#5_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#5_POS Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#5_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank0_POS Age Group:- | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank0_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_POS Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_POS (2) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_POS (3) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_POS (3).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_POS (4) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_POS (4).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_POS (5) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_POS (5).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_POS (6) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_POS (6).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Dummy_POS Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Dummy_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#1_NEG Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#1_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#1_NEG Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#1_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-1_NEG Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-1_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-2_NEG Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-2_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-3_NEG Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-3_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-4_NEG Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-4_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-5_NEG Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-5_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-6_NEG Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-6_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-7_NEG Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-7_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-8_NEG Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-8_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-9_NEG Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-9_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-10_NEG Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-10_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#2_NEG Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#2_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#2_NEG Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#2_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-11_NEG Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-11_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-12_NEG Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-12_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-13_NEG Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-13_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-14_NEG Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-14_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-15_NEG Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-15_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-16_NEG Age Group:Old | Treatment:LPS1_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-16_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-17_NEG Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-17_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-18_NEG Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-18_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-19_NEG Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-19_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-20_NEG Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-20_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#3_NEG Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#3_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#3_NEG Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#3_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-21_NEG Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-21_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-22_NEG Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-22_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-23_NEG Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-23_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-24_NEG Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-24_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-25_NEG Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-25_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-26_NEG Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-26_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-27_NEG Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-27_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-28_NEG Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-28_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-29_NEG Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-29_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-30_NEG Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-30_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#4_NEG Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#4_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#4_NEG Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#4_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-31_NEG Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-31_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-32_NEG Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-32_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-33_NEG Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-33_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-34_NEG Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-34_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-35_NEG Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-35_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-36_NEG Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-36_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-37_NEG Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-37_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-38_NEG Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-38_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-39_NEG Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-39_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-40_NEG Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-40_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-41_NEG Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-41_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-42_NEG Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-42_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-43_NEG Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-43_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#5_NEG Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#5_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#5_NEG Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#5_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank0_NEG Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank0_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_NEG Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_NEG (2) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_NEG (2).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_NEG (3) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_NEG (3).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_NEG (4) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_NEG (4).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_NEG (5) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_NEG (5).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_NEG (6) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_NEG (6).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Dummy_NEG Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Dummy_NEG.mzML #COLLECTION CO:COLLECTION_SUMMARY Wild-type (WT) C57BL/6 mice were used in this study. Endotoxemia was induced in CO:COLLECTION_SUMMARY young (10-week) and aged (24-week) male mice by lipopolysaccharide (LPS). Based CO:COLLECTION_SUMMARY on published results as well as observations in our laboratory, male and female CO:COLLECTION_SUMMARY mice showed significantly different susceptibility to systemic symptoms in CO:COLLECTION_SUMMARY sepsis models. Thus, male but not female mice were chosen for the experiments CO:COLLECTION_SUMMARY presented in this report. LPS was administered intraperitoneally (i.p.), and CO:COLLECTION_SUMMARY mice were weighed individually to determine the exact amount of LPS CO:COLLECTION_SUMMARY (MilliporeSigma, Burlington, MA; catalog number L3012) required to achieve the CO:COLLECTION_SUMMARY doses indicated in the figure legends. Sterile endotoxin-free PBS was used as a CO:COLLECTION_SUMMARY vehicle control in sham groups. In some experiments, Beclin-1-activating peptide CO:COLLECTION_SUMMARY (TB peptide), synthesized according to a published sequence24 by NonoPep CO:COLLECTION_SUMMARY (Shanghai, China), was administered i.p. at a dose of 16 mg/kg in 100μl of PBS CO:COLLECTION_SUMMARY 30 minutes post LPS-challenge. Heart tissue was harvested 18 hours post LPS CO:COLLECTION_SUMMARY challenge. CO:COLLECTION_PROTOCOL_FILENAME Zang_Protocol.docx CO:SAMPLE_TYPE Heart CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Endotoxemia was induced in young (10-week) and aged (24-week) male mice by TR:TREATMENT_SUMMARY lipopolysaccharide (LPS). Based on published results as well as observations in TR:TREATMENT_SUMMARY our laboratory, male and female mice showed significantly different TR:TREATMENT_SUMMARY susceptibility to systemic symptoms in sepsis models. Thus, male but not female TR:TREATMENT_SUMMARY mice were chosen for the experiments presented in this report. LPS was TR:TREATMENT_SUMMARY administered intraperitoneally (i.p.), and mice were weighed individually to TR:TREATMENT_SUMMARY determine the exact amount of LPS (MilliporeSigma, Burlington, MA; catalog TR:TREATMENT_SUMMARY number L3012) required to achieve the required doses. Sterile endotoxin-free PBS TR:TREATMENT_SUMMARY was used as a vehicle control in sham groups. Consistent with literature and as TR:TREATMENT_SUMMARY expected, we observed that older mice were more susceptible to the toxic effects TR:TREATMENT_SUMMARY induced by LPS. 24-month-old (aged) mice showed impaired cardiac function but TR:TREATMENT_SUMMARY were able to survive when receiving LPS challenged at 1mg/kg. However, greater TR:TREATMENT_SUMMARY fatality was observed when LPS dose was increased to 3 mg/kg. In 10-week-old TR:TREATMENT_SUMMARY (young adult) mice, 3 mg/kg LPS triggered heart dysfunction without impact on TR:TREATMENT_SUMMARY survival, whereases at 10 mg/kg, we observed significant LPS-induced fatality in TR:TREATMENT_SUMMARY the group. Due to the different sensitivities to LPS between the aged and young TR:TREATMENT_SUMMARY adult mice, we were not able to choose a universal dose of LPS to induce cardiac TR:TREATMENT_SUMMARY dysfunction and to perform follow up analysis in both groups. Therefore, we used TR:TREATMENT_SUMMARY the physiological function of the heart as a base for comparison in the studies TR:TREATMENT_SUMMARY performed in this report. Our previous research provided evidence that TR:TREATMENT_SUMMARY stimulating beclin-1 dependent autophagy improves cardiac performance during TR:TREATMENT_SUMMARY endotoxemia in young adult mice, and thus Beclin-1-activating peptide (TB TR:TREATMENT_SUMMARY peptide) holds a promising therapeutic potential for sepsis. In this report, we TR:TREATMENT_SUMMARY examined whether TB-peptide exerts a similar protective effect on aged animals TR:TREATMENT_SUMMARY under the same condition. In our experimental setting, sham or LPS challenge was TR:TREATMENT_SUMMARY administered to groups of 24-month-old and 10-week-old mice followed by TR:TREATMENT_SUMMARY treatment with TB-peptide, administered i.p. at a dose of 16 mg/kg in 100μl of TR:TREATMENT_SUMMARY PBS 30 minutes post LPS-challenge. Heart tissue was collected 18 hours post LPS TR:TREATMENT_SUMMARY challenge. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample preparation: aqueous metabolites were extracted using a methanol-based SP:SAMPLEPREP_SUMMARY protein precipitation method as described previously. Briefly, heart tissue SP:SAMPLEPREP_SUMMARY samples were homogenized in cold water using zirconium oxide beads, methanol was SP:SAMPLEPREP_SUMMARY added, and samples were vortexed and then stored for 30 minutes at -20˚C. SP:SAMPLEPREP_SUMMARY Afterwards, samples were first sonicated in an ice bath for 10 minutes, SP:SAMPLEPREP_SUMMARY centrifuged for 15 min at 18,000g and 4˚C, and then a fixed volume of SP:SAMPLEPREP_SUMMARY supernatant was collected from each sample. Lastly, recovered supernatants were SP:SAMPLEPREP_SUMMARY dried on a SpeedVac and reconstituted for LC-MS analysis. Protein pallets that SP:SAMPLEPREP_SUMMARY were left over from the sample prep were saved for BCA assay. (2) LC-MS SP:SAMPLEPREP_SUMMARY analysis: samples were analyzed on a duplex-LC-MS system composed of two SP:SAMPLEPREP_SUMMARY Shimadzu UPLC pumps, CTC Analytics PAL HTC-xt temperature-controlled SP:SAMPLEPREP_SUMMARY auto-sampler and AB Sciex 6500+ Triple Quadrupole MS equipped with ESI SP:SAMPLEPREP_SUMMARY ionization source. UPLC pumps were connected to the auto-sampler in parallel and SP:SAMPLEPREP_SUMMARY were able to perform two chromatography separations independently from each SP:SAMPLEPREP_SUMMARY other. Each sample was injected twice on two identical analytical columns SP:SAMPLEPREP_SUMMARY (Waters XBridge BEH Amide XP) performing separations in hydrophilic interaction SP:SAMPLEPREP_SUMMARY liquid chromatography (HILIC) mode. While one column was performing separation SP:SAMPLEPREP_SUMMARY and MS data acquisition in ESI(+) ionization mode, the other column was getting SP:SAMPLEPREP_SUMMARY equilibrated for sample injection, chromatography separation and MS data SP:SAMPLEPREP_SUMMARY acquisition in ESI(-) mode. Each chromatography separation was 18 minutes (total SP:SAMPLEPREP_SUMMARY analysis time per sample was 36 minutes). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters XBridge BEH Amide 150 x 2.1mm, 2.5 um. #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Zang_Protocol.docx #MS MS:INSTRUMENT_NAME ABI Sciex 6500+ MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS data acquisition was performed in multiple-reaction-monitoring (MRM) mode. MS:MS_COMMENTS The whole LC-MS system was controlled using AB Sciex Analyst 1.6.3 software. MS:MS_COMMENTS Measured MS peaks were integrated using AB Sciex MultiQuant 3.0.3 software. In MS:MS_COMMENTS addition to the study samples, two sets of quality control (QC) samples were MS:MS_COMMENTS used to monitor the assay performance as well as data reproducibility. One QC MS:MS_COMMENTS was a pooled human serum sample used to monitor system performance and the other MS:MS_COMMENTS QC was pooled study samples and this QC was used to monitor data MS:MS_COMMENTS reproducibility. Isotope labeled compounds were used to monitor sample MS:MS_COMMENTS preparation and injection. Highly reproducible MS data were generated, having an MS:MS_COMMENTS average coefficient of variances (CVs) among the metabolites of 5.6%. Data for MS:MS_COMMENTS each sample were normalized according to bicinchoninic acid (BCA)-based MS:MS_COMMENTS quantification of total protein count. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS count per second (cps) MS_METABOLITE_DATA_START Samples 2020-08-17_Zang-43_Box2Redo-QC(I)#1_NEG 2020-08-17_Zang-43_Box2Redo-QC(I)#2_NEG 2020-08-17_Zang-43_Box2Redo-QC(I)#3_NEG 2020-08-17_Zang-43_Box2Redo-QC(I)#4_NEG 2020-08-17_Zang-43_Box2Redo-QC(I)#5_NEG 2020-08-17_Zang-43_Box2Redo-QC(S)#1_NEG 2020-08-17_Zang-43_Box2Redo-QC(S)#2_NEG 2020-08-17_Zang-43_Box2Redo-QC(S)#3_NEG 2020-08-17_Zang-43_Box2Redo-QC(S)#4_NEG 2020-08-17_Zang-43_Box2Redo-QC(S)#5_NEG 2020-08-17_Zang-43_Box2Redo-1_NEG 2020-08-17_Zang-43_Box2Redo-2_NEG 2020-08-17_Zang-43_Box2Redo-3_NEG 2020-08-17_Zang-43_Box2Redo-4_NEG 2020-08-17_Zang-43_Box2Redo-5_NEG 2020-08-17_Zang-43_Box2Redo-6_NEG 2020-08-17_Zang-43_Box2Redo-7_NEG 2020-08-17_Zang-43_Box2Redo-8_NEG 2020-08-17_Zang-43_Box2Redo-9_NEG 2020-08-17_Zang-43_Box2Redo-10_NEG 2020-08-17_Zang-43_Box2Redo-11_NEG 2020-08-17_Zang-43_Box2Redo-12_NEG 2020-08-17_Zang-43_Box2Redo-13_NEG 2020-08-17_Zang-43_Box2Redo-14_NEG 2020-08-17_Zang-43_Box2Redo-15_NEG 2020-08-17_Zang-43_Box2Redo-16_NEG 2020-08-17_Zang-43_Box2Redo-17_NEG 2020-08-17_Zang-43_Box2Redo-18_NEG 2020-08-17_Zang-43_Box2Redo-19_NEG 2020-08-17_Zang-43_Box2Redo-20_NEG 2020-08-17_Zang-43_Box2Redo-21_NEG 2020-08-17_Zang-43_Box2Redo-22_NEG 2020-08-17_Zang-43_Box2Redo-23_NEG 2020-08-17_Zang-43_Box2Redo-24_NEG 2020-08-17_Zang-43_Box2Redo-25_NEG 2020-08-17_Zang-43_Box2Redo-26_NEG 2020-08-17_Zang-43_Box2Redo-27_NEG 2020-08-17_Zang-43_Box2Redo-28_NEG 2020-08-17_Zang-43_Box2Redo-29_NEG 2020-08-17_Zang-43_Box2Redo-30_NEG 2020-08-17_Zang-43_Box2Redo-31_NEG 2020-08-17_Zang-43_Box2Redo-32_NEG 2020-08-17_Zang-43_Box2Redo-33_NEG 2020-08-17_Zang-43_Box2Redo-34_NEG 2020-08-17_Zang-43_Box2Redo-35_NEG 2020-08-17_Zang-43_Box2Redo-36_NEG 2020-08-17_Zang-43_Box2Redo-37_NEG 2020-08-17_Zang-43_Box2Redo-38_NEG 2020-08-17_Zang-43_Box2Redo-39_NEG 2020-08-17_Zang-43_Box2Redo-40_NEG 2020-08-17_Zang-43_Box2Redo-41_NEG 2020-08-17_Zang-43_Box2Redo-42_NEG 2020-08-17_Zang-43_Box2Redo-43_NEG 2020-08-17_Zang-43_Box2Redo-Blank0_NEG Factors Age Group:instrument quality control | Treatment:- Age Group:instrument quality control | Treatment:- Age Group:instrument quality control | Treatment:- Age Group:instrument quality control | Treatment:- Age Group:instrument quality control | Treatment:- Age Group:sample quality control | Treatment:- Age Group:sample quality control | Treatment:- Age Group:sample quality control | Treatment:- Age Group:sample quality control | Treatment:- Age Group:sample quality control | Treatment:- Age Group:Old | Treatment:LPS1 Age Group:Young | Treatment:peptide Age Group:Old | Treatment:peptide Age Group:Young | Treatment:LPS3 Age Group:Young | Treatment:Ctrl Age Group:Young | Treatment:LPS3 Age Group:Old | Treatment:LPS1 Age Group:Old | Treatment:peptide Age Group:Young | Treatment:Ctrl Age Group:Old | Treatment:LPS1-peptide Age Group:Young | Treatment:LPS3 Age Group:Young | Treatment:LPS3_peptide Age Group:Young | Treatment:LPS3_peptide Age Group:Young | Treatment:LPS3 Age Group:Young | Treatment:LPS3_peptide Age Group:Old | Treatment:LPS1_peptide Age Group:Young | Treatment:Ctrl Age Group:Young | Treatment:peptide Age Group:Young | Treatment:Ctrl Age Group:Young | Treatment:LPS3_peptide Age Group:Old | Treatment:Ctrl Age Group:Young | Treatment:peptide Age Group:Old | Treatment:Ctrl Age Group:Young | Treatment:LPS3_peptide Age Group:Young | Treatment:LPS3 Age Group:Old | Treatment:LPS1 Age Group:Old | Treatment:LPS1-peptide Age Group:Old | Treatment:Ctrl Age Group:Old | Treatment:peptide Age Group:Young | Treatment:Ctrl Age Group:Young | Treatment:Ctrl Age Group:Old | Treatment:LPS1-peptide Age Group:Young | Treatment:peptide Age Group:Old | Treatment:Ctrl Age Group:Young | Treatment:LPS3_peptide Age Group:Young | Treatment:LPS3 Age Group:Old | Treatment:LPS1 Age Group:Old | Treatment:Ctrl Age Group:Old | Treatment:LPS1-peptide Age Group:Old | Treatment:LPS1 Age Group:Young | Treatment:peptide Age Group:Young | Treatment:peptide Age Group:Old | Treatment:peptide Age Group:blank | Treatment:- Malondialdehyde N/A N/A N/A N/A N/A 43733.50195 49537.44686 43727.0241 52163.23724 69916.55679 22598.2499 7477.649651 6326.994638 6919.967893 3622.365356 12899.85534 23173.52437 37191.48458 4746.708118 11307.11126 18763.76622 10082.34638 12395.13229 21588.48944 8625.888157 15483.78181 21160.19907 5137.601286 4427.197405 8428.991403 9059.69999 29317.29035 27222.97601 8747.641766 19696.12776 169897.8238 13158.21494 21208.32951 4398.408682 36109.6426 38483.18674 70571.44426 21238.73241 383229.1322 6486.740384 11354.96677 97288.97841 21285.02577 28007.53522 132906.3196 12893.12484 13586.45917 101840.0104 N/A Glycolic acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Pyruvate 87717.68741 80083.37067 79700.23036 85301.03432 83684.8608 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Lactate 46877282.09 45016425.49 47473117.68 48211050.98 42350857.32 26742884.94 26050939.72 25965038.67 26479000.8 24755000.68 36733496.08 29085420.47 19033269.04 24008995.7 20578833.26 22870145.07 22381947.05 20911005.68 17640548.63 35254642.23 22449338.35 24325947.36 23284267.2 15254132.56 21853765.65 31596280.89 36644033.48 28099863.11 21700551.99 15904857.75 33027392.95 25525257.5 45680852.32 20888338.19 15836686.26 32956010.52 36986251.44 25981009.35 38910042.93 25362307.7 27117876.75 41299750.63 33226972.5 32191833.54 23997693.45 17686435.01 25102720.02 31049112.34 24954661.63 34077464.28 25906411.51 13672560.46 19822810.66 N/A Glyceraldehyde 502577.6815 557118.8977 554262.0397 599630.6392 539627.931 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Hydroxypropionic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3C13-Lactate 9918958.853 9786565.768 10001158.21 10360220.13 9131903.619 11610200.93 11610918.37 11451386.39 11387962.4 10920008.76 10852724.14 11089792.4 12469418.98 11732328.19 11234595.73 12014381.31 11300732.96 11201655.88 11746890.63 10268836.57 12489347.14 11408519.96 11818108.14 12204267.79 11617827.93 10619400.58 11390292.42 11364805.58 11948292.04 11980706.02 11091559.91 11422921.93 10541343.64 12581829.32 13049282.97 11179066.43 10931108.09 11873135.96 9664734.135 11492908.63 11574167.89 10037347.38 10317894.46 10204717.7 10066050.8 10250412.7 10164301.85 9589316.21 9979296.272 9516002.027 9843517.949 11279644.14 11088226.3 N/A isoValeric Acid /4-Oxobutanoate/Acetoacetate 40377.43511 40793.24444 42498.64229 42096.53501 44465.94305 62252.12141 62326.78349 63762.28565 73326.64989 73179.13679 124486.6331 106836.1509 100260.9962 40160.17887 54901.71024 40458.95367 48729.68362 35104.24759 45531.5367 80433.03106 32125.95088 78253.90743 81479.23139 32905.42806 25221.48842 78327.87513 39099.38446 35217.07154 67506.3265 75179.32231 41062.68248 40130.92065 40741.61651 55929.67603 45965.76368 148824.483 34992.59235 30228.13325 111999.9338 60572.79136 67173.18965 272893.9591 99215.61884 31003.29045 51960.88979 88520.62894 61521.88132 90037.3108 59426.74827 61591.69446 53155.99791 49698.11491 49044.35545 N/A 2-Oxobutyrate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A gamma-Aminobutyrate 41676.63954 41727.26571 37100.33037 41632.34487 32463.27531 73919.52255 64942.29456 67056.73223 73643.02845 69823.51606 33868.43902 75208.121 51725.23971 67631.15622 85267.2368 84362.83159 41267.39034 72585.97416 67107.32955 33231.24847 88863.18637 70150.27228 82607.68719 79142.96848 65511.36447 46365.01791 118592.3856 94540.08059 84285.82559 53615.86628 96505.19833 101191.0239 92930.2683 67057.35457 57182.5946 59056.50355 57824.65695 86594.65438 87755.0906 106259.6247 94824.96716 52244.59961 114185.998 72954.27261 88051.90337 67628.34103 48350.32459 110152.7427 49154.55041 50331.78718 129796.9759 71425.65883 43428.90992 N/A Malonic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3HBA 3561018.205 4772399.702 4218211.797 4197044.48 4172012.248 2085282.375 2324858.768 2313797.255 2695878.061 2504051.993 2249369.409 1742136.7 4156610.408 4714165.952 1993054.602 4767001.812 1396718.767 1647392.087 942619.3762 1496171.22 6233690.099 3293023.131 4323983.519 4936268.489 2398191.103 2965275.978 1184192.878 892467.616 1269013.586 3789007.221 2189707.58 2512133.914 1246532.494 450775.7155 4448854.777 2873585.564 6359512.721 779791.3702 1456808.841 978882.8211 1747372.101 6757463.445 1761454.581 2658974.865 3597645.185 3761127.518 1225491.133 906808.2626 6518779.509 2782106.275 2009548.15 867867.0531 3425075.685 N/A 2-Hydroxyisobutyrate/2-Hydroxybutyrate 5700107.581 5665706.245 5940363.649 6435759.399 5482812.378 451222.1016 481260.7783 494861.1846 522210.7725 473340.5414 725851.5715 135890.7503 368784.893 1133618.565 289397.9853 809705.0856 438747.4584 456307.9533 126954.8214 459559.2167 699516.1133 451916.5194 829542.4672 758983.6321 476406.6989 684989.2835 224298.0942 175982.2418 162130.1796 333425.6249 699016.7471 234015.8198 292665.7974 295968.3117 652713.2438 713167.2582 1368462.694 199820.1666 356450.4336 183812.8336 262121.2118 2032126.888 186057.4148 396155.6171 622292.3819 649817.2363 470745.86 234762.758 1577936.452 849795.8236 252868.6871 123878.2007 971767.5713 N/A Glycerate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 4C13-3HBA 10456160.54 7468895.957 9352294.678 9195823.84 8356300.794 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Uracil 35227.46538 33749.15289 34620.00947 36844.6359 34517.77133 2185117.733 2133437.103 2246687.274 2322221.067 2075061.773 3584804.655 1181472.375 841863.5486 3446378.909 1196367.94 3385513.719 2013174.185 1199894.559 1135163.569 2070515.201 2749791.718 2406324.5 3578938.844 3673076.523 1441073.183 2633803.798 1428511.5 1350745.976 1442073.858 1801616.878 1714681.93 1830162.186 1251141.899 1992344.843 2807707.493 3158604.499 5818502.099 1093293.103 1797274.424 1182738.683 1449608.572 3460851.199 1651696.881 1707273.293 2482773.039 3100682.036 1916694.347 1488837.568 2302416.826 1954309.109 1371307.213 997121.488 1336344.229 N/A Fumaric Acid N/A N/A N/A N/A N/A 806752.3662 738005.6446 766808.5243 813269.5555 717227.0451 651339.7023 537453.4036 507272.3557 1462137.299 528120.9088 709455.7617 530298.7495 658740.2174 447401.8234 491085.7339 816821.3169 708686.0873 1071001.809 805147.9134 794973.4037 972766.9956 1084488.958 773938.3147 786777.3801 540147.3248 1063447.103 1057150.65 963841.3573 703889.986 655046.4015 1076045.164 1336934.145 702165.9859 1225652.539 749329.0119 692560.5389 1572259.388 778130.5415 1110317.993 1175111.277 675384.3885 599411.1779 806752.6559 1038418.78 943898.7777 1735627.816 513333.9946 681245.6189 N/A Maleic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-AcetylGlycine 251103.583 232837.5814 252174.7086 264563.2482 227473.1794 149600.3827 153123.6212 159140.9319 154561.1484 155412.0716 170090.2134 44915.30029 114254.1887 356314.5306 71153.933 294075.9413 174084.2936 130628.4623 51310.5273 218410.2774 344700.5508 124464.6753 153284.7814 321564.6409 112112.1537 216608.6946 55650.31876 51769.29774 45241.94938 173189.86 84528.21929 58395.76502 110160.9324 87047.17211 415726.0388 233751.1062 300500.5326 80063.64642 87928.21023 58237.50032 95292.78932 343026.7352 49082.38658 80419.0294 166395.1145 327701.8799 194216.583 62059.89202 408819.319 172483.734 54433.66296 47252.40152 363024.8962 N/A Guanidinoacetate 94869.25916 109401.8775 107195.5478 110941.324 96115.02581 32958.0956 29732.02467 32453.2327 27961.69863 32579.0152 37546.38866 24957.31351 12703.98433 35451.10294 35573.28087 32225.17378 22537.80256 14436.14562 25027.02502 30236.2264 37273.07736 29537.30964 57826.84643 43879.5401 19030.53146 35838.69106 42610.61455 43296.88927 43774.55414 23984.49199 65560.81095 48472.85301 44815.05133 24415.80413 29414.99491 36249.72921 64847.30334 36469.63027 43435.12758 32830.79391 48776.20478 68061.30069 49953.31812 66917.95596 31130.81686 29387.80265 24371.24267 47708.06651 37088.85069 30708.07539 43128.32763 28362.52567 26364.61838 N/A 2-Hydroxyisovaleric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Succinate 1829906.303 2034263.432 1770304.354 2056313.773 1736644.382 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Methylmalonate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Hydroxyisovaleric Acid 864126.631 792394.9812 807089.2096 915873.3372 760515.3685 87344.90672 105845.3379 104379.2091 82112.74815 99166.63219 196979.0157 40344.61093 43665.44103 188536.0289 87887.93898 118472.1148 79956.81708 70836.85509 55876.73812 101392.6747 180571.9244 56780.41452 103186.5175 172349.0081 52637.6002 153456.2427 62865.85989 52342.03867 71193.65911 84935.1324 94609.66582 73935.48406 73878.91938 54970.95878 119731.6413 140864.9255 285818.0002 42681.90815 82301.08164 71158.39718 54789.86774 378500.2395 63049.67581 104995.4734 66111.20037 138420.0078 123803.0043 58203.41607 222112.4881 171462.3642 76316.61939 63228.60841 140888.2937 N/A Erythrose N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Threitol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Nicotinic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Picolinic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Thymine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Citraconic Acid 99047.88558 95977.70887 83775.18991 96098.05722 84864.14143 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2-oxo-Isocaproic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Itaconic Acid N/A N/A N/A N/A N/A 748995.2311 715925.9609 742009.2603 756548.8902 674288.1072 1187469.218 N/A N/A 1712290.976 N/A 1663261.22 730343.7775 N/A N/A 705847.9194 1642935.668 798875.1795 1059376.217 1504897.788 656375.4122 1730334.754 N/A N/A N/A 667645.7934 N/A N/A N/A 724643.9577 1124188.101 1390828.558 3951849.422 N/A 56079.95136 N/A N/A 2442150.103 N/A 65284.39133 1602746.481 1350742.377 1019043.607 50899.5435 2540657.599 1668684.928 N/A N/A 59811.02443 N/A N-Ac-Alanine 549253.471 509666.0717 509488.9759 563765.8399 486821.4266 253576.5365 261858.6902 268838.752 256900.5121 222299.9618 336311.3404 169778.1069 143079.175 333952.8327 196698.0306 265090.6481 238012.8776 206948.7863 148123.336 245317.4511 293487.7386 200715.109 243905.569 285416.9959 143747.528 350840.287 212317.5044 210359.3002 200018.9851 158284.0456 285590.191 196884.5993 260470.6262 174281.3121 246214.5261 334196.5474 961509.6293 165762.9766 276806.62 181932.7606 173604.8579 531109.5127 217604.1501 250560.0522 223717.407 251440.814 214771.6354 206835.2878 418129.8144 303261.015 228866.8705 109833.8723 258734.5622 N/A MethylSuccinate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A D-Leucic Acid 377676.6436 398560.2424 390467.3229 439818.6786 379731.0982 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glutaric Acid 42003.85623 45153.01325 45809.77443 45253.91307 43116.14944 25119.77675 24639.46118 27387.19177 29618.51355 28297.13082 37243.04292 15642.56073 9437.095448 23058.4902 30570.98081 14455.8299 15444.88235 12705.76825 22447.03933 16252.76659 22256.81159 22040.5339 26535.794 19216.25344 23654.27823 24550.75547 15269.94202 23912.59098 14800.62089 20359.97481 19235.79303 20615.65649 17005.65082 23577.46654 26069.26107 28973.78038 66071.09172 15500.30137 18634.13436 19851.11016 26955.92332 63847.87868 20597.83862 19778.64695 25268.52738 29535.38479 26345.20328 19598.39692 73483.81007 25212.80955 17860.0399 18665.24987 28342.17127 13438.42748 Oxalacetate 46349.96609 49021.4155 47778.93812 55378.68035 43522.92779 15963.773 17308.59119 17349.50627 17483.72586 15149.81541 24827.22541 16100.38544 11969.27019 14776.07984 14511.02889 15495.33683 13102.85825 10839.1536 13232.68636 19421.75881 19226.41348 16271.08115 26826.7108 14973.41102 17429.83449 21074.81545 11735.98973 10437.02828 10763.23509 15221.47178 14615.27344 11642.07009 16059.37966 17676.63224 14684.0216 18207.03012 38589.97518 9200.355488 9713.908825 10605.72992 11525.1616 25668.67503 10334.43237 8415.459986 11415.96019 15162.76344 13956.8674 9207.100819 11480.8324 13506.11592 9540.910802 8527.684546 10359.60517 N/A Ethylmalonic acid 137859.4337 119835.0745 119647.4735 115909.6321 112526.3567 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Carbamoyl-B-Alanine 6973.506344 7635.605127 9131.461941 7261.357097 7042.389946 26651.90592 32125.72332 36915.30267 35891.19363 33874.59571 129223.0009 13528.18559 6076.628649 47291.58524 25917.65207 23283.81127 18555.20387 9737.213713 11830.82318 21321.26607 45242.60983 12191.37193 52365.83787 55485.84003 14433.97128 71877.7289 10762.15856 9240.171829 11525.45102 10168.32101 42308.89306 23224.25506 7246.303699 18400.78497 61605.95116 44205.43539 128034.4905 7401.500605 11628.67162 18621.76343 20607.551 323620.8689 12028.59293 20227.85969 15456.54836 47697.05653 52285.37961 7382.855423 227717.6124 55360.31377 6512.661949 5645.116431 131899.904 N/A Malate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Adenine N/A N/A N/A N/A N/A 2541980.113 2540326.646 2716000.768 2799491.098 2531512.963 1515470.448 3386964.059 1437146.473 2573019.192 4028196.185 1391407.664 835993.8636 1699888.653 7881928.758 924883.2088 1621657.356 1763813.735 1029432.212 1641970.984 2676075.43 1066342.99 8265273.295 2077750.775 10175196.51 1475997.067 2489355.152 6895351.632 5555764.832 1700276.382 1167786.476 1530497.698 1945629.956 2048983.021 4106027.857 14736971.54 6323115.002 1554860.086 2388503.009 2306506.453 2938788.637 1803300.61 954870.2534 2397344.287 1809740.895 1307272.087 9936027.681 10388532.74 1185923.965 N/A Allopurinol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Hypoxanthine 7152365.291 7398886.765 7313486.984 7858542.238 6551144.573 34995456.26 37988476.03 38430477.97 44188515.61 38202195.76 47740123.2 37026805.24 34209888.52 33358341.49 56565089.94 39227474.62 31453329.93 48725621.93 44670018.99 32370485.74 27719710.92 32946262.53 26042117.38 28808175.27 19673946.64 28709498.23 43761705.1 47643565.7 50678749.38 22371466.53 48828223.49 56000274.2 58829604.05 30067867.46 29193842.08 47052413.42 73500227.22 36911512.97 56477199.82 47699521.36 47076522.76 40489180.56 61008207.37 57193076.23 37283570.52 31346095.9 19726518.06 59529321.25 29518645.37 27392244.18 41964071.91 36237625.28 27919422.99 N/A Phenylacetic Acid 24651.5297 24762.00087 25747.28344 26213.6672 22748.43469 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Erythronic/Threonic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Anthranilic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 4-Hydroxybenzoic Acid 1091496.54 950697.4507 1086712.715 1171167.819 987814.7072 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Acetylphosphate N/A N/A N/A N/A N/A 81595.80749 80471.36382 71576.17766 80390.45621 82424.30053 100146.2967 65997.93953 66467.67423 87972.1384 96172.17087 100068.5528 76457.98093 101293.8586 74019.94583 67382.72735 82059.7798 95871.86466 71432.64335 87926.197 55573.28421 70619.30243 124662.3278 92870.43651 86498.92224 68820.31351 93243.05144 87113.22655 78760.82608 73424.21186 81700.88665 114833.963 106023.4645 94515.60323 129246.555 121419.6514 105993.6773 109672.3213 120522.0434 115977.6122 89127.82871 79925.25659 60558.26775 104389.5424 53977.60364 71648.23473 101248.832 63418.86768 70715.36335 N/A o-Phosphoethanolamine N/A N/A N/A N/A N/A 6108322.594 5977470.845 6094121.251 6565835.593 5685927.439 6375899.111 3261506.849 3671365.007 7702920.149 5701361.544 8404790.938 5671448.811 6331609.691 3814082.957 6166980.01 6716964.723 5329420.022 7425238.11 7043573.555 4555985.942 7963531.299 5358653.155 7224751.692 5920974.359 5422443.211 7711066.78 5261536.138 7216703.229 7845277.109 5499724.389 8888739.824 12380793.92 5453684.726 5240947.517 5151316.193 4850229.385 10832364.22 8576988.164 7649443.781 7076603.519 6458785.024 5939816.424 5695363.018 12814986.5 7494315.703 7332109.069 3221875.202 6682762.646 N/A n-isoButyrylglycine N/A N/A N/A N/A N/A 86061.01391 88806.65597 90928.72227 93710.18164 87547.83501 169719.8357 N/A N/A 319197.8259 43631.65276 144216.7012 98111.07629 37870.92527 N/A 107864.2887 208526.0212 30519.34724 34183.63929 209596.5633 N/A 164479.2323 N/A N/A N/A 65933.95045 51359.58311 27543.42686 29755.60917 N/A 314843.341 99073.09098 248940.6294 29664.89757 29411.25051 N/A 62930.59971 445993.4668 N/A 118038.159 32475.78206 231020.4764 110389.6569 39047.49644 663095.1312 91458.13851 23323.79539 N/A 868982.8069 N/A Adipic Acid / 3-Methylglutaric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Alpha-Ketoglutaric Acid 227761.2763 231115.5122 217766.3007 234500.8676 204646.966 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2-Methylglutaric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Mevalonate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2-Hydroxyglutarate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Citramalic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A L-Tartaric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Xylose N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A alpha-Ketophenylacetic Acid 4148.081443 4452.965297 4936.947336 4878.655231 4291.873693 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Hydrocinnamic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Oxypurinol 133143.9588 138522.6092 141190.2864 154927.9502 130919.6922 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Xanthine 939618.7659 981407.2572 1016875.486 1084137.531 939802.8493 7365720.773 7796689.462 7619642.109 8172415.848 6848482.324 8609825.614 5994084.273 6057996.847 8091447.307 8072927.99 7918136.403 5794986.966 8573146.357 6131112.865 6927524.154 6009048.824 6900417.378 7506863.707 6310978.776 4296171.419 6945441.485 6320066.196 6911006.169 7023630.91 4656247.496 9299760.129 6739029.892 9899152.35 6813820.585 5948532.989 9106795.944 16554703.47 8335618.474 10207078.92 7008252.71 6953518.61 10524558.14 8068578.549 8052789.435 7581587.875 6094684.052 4790044.649 9869284.821 6150651.831 5506503.109 6941924.996 4464666.184 5738037.119 N/A 2-Hydroxyphenylacetate 70085.62212 87989.7979 75180.94895 78545.51317 69538.31753 26173.49753 28469.02265 29710.28633 30285.13487 23421.05348 28175.86838 24685.57376 30957.19695 37643.14552 24679.39712 30732.47103 31920.23742 20186.73881 18573.6397 31706.67207 41649.82234 29840.03616 23101.7665 37783.17091 25211.97278 29427.1062 30678.57268 28046.71701 20686.89652 26110.13471 29873.15676 27788.9515 28036.47694 22693.64652 35350.57255 33710.98252 33318.68464 25489.78395 22682.63783 25602.01303 20560.66632 44585.49785 22702.41005 27200.20187 23004.89855 36569.83578 29634.96957 23805.14865 32818.16467 26755.1863 22986.61633 23974.1739 37205.56615 30148.56409 L-Mandelic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Arabitol/Xylitol 174197.5302 170388.0601 180770.8981 182446.8583 158476.4255 164375.3915 147663.3382 155314.1497 158593.2844 143260.7465 155286.2427 130931.4748 69656.19132 126444.4208 119332.6044 87699.31184 260939.3159 109301.7994 107750.9551 176796.3172 121439.5857 70435.62509 104715.68 100610.211 66195.79297 248573.3895 264118.392 328753.5294 159287.1377 67567.7775 207895.8736 230839.2643 212882.4042 72298.17625 101221.1242 210197.5371 242625.685 165774.8233 212185.4059 155124.2419 213522.9169 183226.7492 194487.1869 369254.8901 97142.62846 99924.79066 126458.3591 150777.1892 212805.3275 252689.9149 228856.2321 100403.6922 245660.0812 N/A 3/4-Hydroxyphenylacetic Acid 63455.48312 59338.84204 66188.23398 66656.97596 59616.18299 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Hydroxyanthranilic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Dopamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2N15-Xanthine 1102132.566 1125111.314 1219194.62 1295149.4 1118109.372 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Sulfinoanaline N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2,3-Dihydroxybenzoic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Gentisate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Orotate 35225.86131 39514.59186 37946.50336 41289.87522 31507.27504 47604.91934 46009.61642 43733.03384 46246.62443 45906.76008 69052.40628 25062.38405 32060.09826 29319.48651 37299.77322 20504.64225 45140.44224 43854.0958 26888.83536 44777.75015 26561.82759 33293.58861 42694.0729 29272.05763 17959.43557 103404.3618 51077.16022 39747.12529 34862.84834 23764.96897 72592.38533 49363.24935 60825.8435 41733.31305 29591.87579 72907.16663 167859.6275 30298.79587 74494.35854 39860.95329 44855.15502 75935.17076 44421.20809 62872.76109 42571.69128 25357.30053 40012.41625 68649.68778 118531.0534 104474.1592 37223.89872 21093.12624 30253.86643 N/A Allantoin 140803.1052 133768.3166 146669.2886 157889.0407 134019.2672 2057488.226 2080411.271 2310005.784 2349211.996 2103986.16 4265607.991 550917.7573 499130.5976 2491367.705 700385.7892 1604282.846 3505715.917 696609.3558 539743.5224 3111349.406 2290019.683 1084652.724 2086305.242 2294724.523 763452.226 7786930.359 916810.352 678811.3154 660643.9622 1470543.86 1271136.043 957597.3311 742226.6191 822728.7968 2600290.661 6763337.804 9587601.807 633348.2664 928178.2847 742859.332 871829.8662 10243060.19 811110.4846 1525857.688 1458466.956 2565177.217 3375441.192 788094.9341 11207085.09 5204407.231 1012391.448 516335.5969 12120005 N/A n-isoValerylglycine 15129.04269 15340.08151 16511.37719 16890.63301 15325.88622 80623.44214 76770.10238 82891.13805 83345.3715 77858.8022 239037.1669 25792.9762 12612.54576 185654.716 60705.75058 89897.35124 64754.05772 27802.09458 32775.54251 80654.60264 186093.5423 15937.36474 16944.15249 173634.7453 16363.91075 111485.3378 46162.21336 35167.73557 38622.496 61125.77971 94160.39569 52566.76609 62302.47483 11075.78846 204652.101 112566.1706 167524.0222 32579.36013 43451.92022 36747.56839 68653.74258 266352.3213 40696.59953 131483.9925 21420.49938 180959.8558 119684.2292 39691.08074 573477.3619 80691.70721 35532.65469 26170.91035 596475.5439 N/A 2-Aminoadipate 74415.82919 74768.11863 77797.2688 81428.28586 75673.1821 155200.1258 156641.9651 148977.5587 159911.3415 150221.7136 67933.49044 40087.02888 48079.35148 258695.1006 200344.2104 272443.73 55352.91268 51978.81646 85955.94312 48904.88034 245432.5733 174586.8138 335995.888 208221.5417 185335.014 175556.2247 83246.60779 118032.34 105906.4711 88908.34886 158557.8799 93543.03656 56593.65204 310994.5447 186302.4742 82614.32348 765279.6635 46165.34388 69252.87672 48374.11335 79188.66307 569961.9879 170556.5879 81404.7227 239982.0135 311022.6989 69892.27893 70779.59906 298989.7213 82039.79641 84120.4738 43803.289 160531.2676 N/A Indole-3-Carboxylic Acid 28513.80841 21158.01114 28402.13974 23516.23011 20672.42895 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Indole-2-Carboxylic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Methyl-3-Hydroxyglutaric Acid N/A N/A N/A N/A N/A 6050.568794 7438.026487 7415.420716 6817.067756 7341.19184 7854.682634 2632.746279 4095.964885 7073.66174 5942.541705 5448.878941 6914.296313 6446.477906 5455.518601 5205.507636 4342.791359 4636.228351 5598.261193 6692.170335 3994.052829 7576.306867 2675.811817 4044.286958 4603.17721 7989.614613 8483.685002 6081.766903 6149.134866 7759.919227 5188.474929 11123.6981 15755.17632 6482.908473 10825.84246 4370.33265 5626.080013 21869.05693 2332.06189 11550.95499 5283.967116 7395.0759 6156.082939 5659.101598 29780.46187 13698.70768 4070.170966 2194.987029 12290.25956 N/A PPA 5076.683103 4964.53786 5306.817651 5674.333931 5210.917484 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Hydroxycinnaminic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A p-Coumaric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Xylonate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Phenyllactic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-(4-Hydroxyphenyl)Propionate 67977.14647 69226.36447 66887.10361 69936.78048 66594.12453 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Quinolinic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A PEP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Homogentisate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Urate 25204308.92 23697442.78 24971123.08 25927427.52 22209880.21 918637.3812 893320.1485 828460.5996 848512.1288 804409.5075 1649021.047 536661.4097 520589.5685 747917.6885 805873.7748 861792.1595 795541.9254 777849.9416 598280.9988 832843.1813 720385.5739 676609.1683 1005818.967 800446.748 599142.9314 1169070.373 713292.903 902327.4771 725486.1186 578261.9371 1335493.296 663994.1571 1155823.644 1007287.452 625160.1809 1312800.482 339702.6531 973506.1205 1225503.592 678951.3807 681215.2235 1679592.383 650118.1704 73147.46128 1054521.888 668280.9263 338007.7996 1066577.305 1748166.409 123331.4082 882205.8474 436490.0342 623965.3334 N/A DHAP/D-GA3P N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2N15-Urate 9345755.04 9234859.934 9087764.435 9756777.117 8075510.111 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glycerol-3-P 259920.74 307435.9706 328794.5364 363332.3024 288917.6703 23823459.85 22746768.28 23669762.66 26098562.66 22058297.7 19572259.54 21574104.35 6927913.226 43831377.06 17275348.73 46553929.05 21330930.42 27267433.85 14377008.53 23338298.47 40195347.25 17464681.36 24106842.03 37432879.98 16301189.13 35377408.16 30869778.3 38684421.75 15791434.85 13377752.44 35899759.09 21485504.67 22616225.92 10437178.72 34445821.36 29237046.84 23885532.14 25675217.95 28910735.99 27321637.53 21531126.15 29652351.53 33748615.08 38428507.36 33182619.28 16712764.69 15498969.4 24956812.85 14866988.09 23651391.84 33056998.25 11687080.15 22315620.81 N/A trans-Aconitate 9268.070423 9330.177742 9106.099033 11235.61503 9650.78668 8853.86964 9208.653852 9560.937523 8739.875338 9324.838002 11780.04038 6721.446963 5281.801394 18866.14745 6541.646669 10057.33831 9347.725596 8765.545838 3826.530184 9221.525138 14942.01678 7358.541218 8605.363324 11205.0058 7117.728221 16550.12179 11003.13539 6956.294299 7007.549752 7246.651004 10037.23558 9044.779948 20622.72263 6085.074578 6835.900756 15682.51238 23258.36073 11426.52328 98328.83504 7045.404787 3792.128762 22845.72973 8253.414715 28805.89284 11220.39653 8289.211752 8068.191718 21404.99151 24370.02199 12454.70446 10651.49197 4890.539887 47347.63947 N/A Shikimic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A cis-Aconitate 63051.97776 65499.97771 66557.77116 66731.1129 69035.25969 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Suberic Acid 114006.0213 84248.38392 111881.1644 118690.9988 98904.81181 92204.62669 126567.7994 131917.4546 133172.2355 101481.8877 369759.3128 33834.21826 50424.37944 66839.32807 25399.61942 52637.61725 83524.84293 56180.38059 51508.70622 74012.41726 63370.95499 17330.08763 57641.49219 66705.66385 34060.23912 91469.15261 40185.46608 42168.78969 47021.19231 69494.25774 67566.44862 26364.07018 51087.08206 26400.59253 58569.9825 295985.5866 127862.987 64015.27474 64262.09468 38443.69013 42008.20043 218292.0169 43725.59726 121688.0767 23249.27901 82460.17724 203064.2675 65059.95983 211125.5371 100782.7862 43066.89335 99721.90684 69838.3109 N/A Indole-3-Acetic Acid 168811.2291 144771.5547 173572.0373 170650.2439 149300.1273 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Citrulline 5925372.503 5802007.595 5882273.518 6493767.816 5633915.709 4326301.49 4256931.904 4079627.618 4452876.781 4051106.257 4185227.282 4534721.442 2554726.445 5439225.321 4394991.003 4828024.717 3390593.868 3246431.868 3634540.175 2565734.529 4835704.013 3739351.478 6499397.851 4175331.89 2831556.961 6735747.781 7411614.592 7109828.531 4786256.075 2793038.328 5572784.17 7434572.225 4549583.917 2556222.667 3947883.713 4284863.447 5486169.268 3369951.458 6350125.772 6915790.105 6149283.021 9452228.559 7706966.783 5989450.155 4595606.972 4014647.404 2963111.14 3496964.094 5622030.301 4412058.078 9316244.783 4155980.483 2431967.077 N/A N-Acetyl-Aspartate (NAA) 1787195.029 1713756.966 1583242.557 1694643.938 1311100.606 1714081.609 1666436.608 1585938.777 1632563.885 1469490.447 1488610.629 1356157.456 1326214.667 2014561.298 1734981.839 2007846.872 1490595.446 2166290.327 1385096.423 1326025.283 1724238.763 1611516.766 1683982.569 1452414.055 1339011.883 1846511.382 2014875.983 1792538.531 1833191.025 1286199.262 2231151.833 1807989.111 2251428.118 1724736.091 1332462.818 1596679.824 1807470.516 1694535.302 1773938.174 1867878.935 1385608.348 1917777.73 1705113.281 2223239.574 1881126.581 1458751.694 1136342.391 1997964.013 2256087.272 1447173.133 2217030.144 1205775.982 1439592.823 788403.0991 Ascorbic Acid (Vit. C) N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2-isoPropylmalic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1C13-Citrulline 2713109.799 2739522.905 2705409.898 2846963.611 2431074.571 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-isoPropylmalic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A n-Formylmethionine 24276.96026 22406.727 23291.44424 22524.40502 22806.46174 30404.4623 30855.99467 35608.66753 31404.40002 28709.72204 41335.17751 25303.9023 17680.58339 42123.61232 23389.8775 30810.93381 26281.28251 27094.52095 23555.2949 26220.48276 35497.70289 29603.90687 43361.28796 37816.70543 29449.43596 41614.31468 37558.6011 35698.09009 25829.55864 17496.02694 44676.26001 34902.46422 43000.07408 23733.3164 33547.6904 34438.14796 40555.07695 28619.46193 45759.56577 30989.09818 26620.34366 64200.42859 30917.30533 34355.93779 40376.5947 28660.71398 24649.3017 29301.16758 49190.02169 33776.63413 37330.36512 18655.94416 28314.88946 N/A Hippuric Acid 1024755.096 1002219.508 1046606.15 1148529.606 1003093.643 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Inositol 868919.4957 871345.9933 888927.9997 948108.1001 820529.4171 1950416.793 1815769.154 1899352.484 1959711.484 1862629.442 1365303.3 1358654.303 1263775.396 2151786.691 3559619.097 2281439.21 1245815.054 1769908.617 2083677.112 1158867.026 2320754.415 1236610.229 1314157.755 2106907.811 907454.2153 1237917.025 2365083.423 2700782.319 2877708.323 2353362.345 2276926.46 2154003.833 1881731.748 2347168.785 1655860.012 2196671.362 2542897.928 1715496.38 1381168.713 1815961.598 2126936.115 2401879.022 2361713.255 1362317.149 1597815.861 2678108.203 1270925.373 1850150.206 3041389.059 1559498.395 2302090.944 1547705.728 1453113.574 N/A Glucose 11594081.88 11259807.33 11461768.72 13006464.75 11124554.34 845089.224 892422.6699 872164.2258 888508.4197 838527.0669 341707.289 291577.0896 1001965.151 1210975.915 1014818.403 747547.1688 719399.9874 1256197.113 352770.6748 755528.7725 809670.037 580293.1841 783436.9467 902796.3226 428591.923 816060.7607 598267.3897 568918.0505 826206.5231 570536.6715 1755407.553 264233.042 1267627.131 528387.423 768274.6305 1079165.035 1460593.913 1466404.49 1782883.47 669516.3222 436842.7167 1058723.1 785952.9578 1441692.367 777411.1124 781733.5554 696346.6206 2083055.364 502131.6844 955235.234 819904.0936 313490.7148 534176.0466 N/A Mannose N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Fructose 40669.6318 36203.35672 37292.50377 36808.87375 36293.61411 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A OH-Phenylpyruvate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Theophylline 635908.1043 577599.7375 604478.9149 648255.5961 455594.4584 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Sorbitol 199453.291 211958.4599 192627.4846 215540.8736 181250.0771 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Homovanilate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Mannitol 35296.22054 30316.17837 32135.89149 39591.24817 31120.442 10397.66062 8622.706681 8498.771491 9447.790917 9632.624757 5936.004117 7252.659177 8252.691419 12811.09094 7400.613356 9557.52789 7906.773248 12567.79083 4863.055751 8671.346764 7544.7261 6545.72503 9656.089877 10779.19212 7753.024862 12588.57161 8264.657843 10499.58938 8194.848666 6014.954959 11587.67828 13262.89383 10310.80821 7574.033505 7006.000831 8024.093273 7224.171039 10545.69401 10576.19528 11344.00306 9909.229006 14791.57219 8715.915592 10949.37786 9883.425282 6774.447113 11492.43319 12295.8261 13184.37577 7275.23886 11243.69921 7262.101749 14594.53574 N/A 4-Pyridoxic Acid 91057.48069 115373.898 111602.0433 113890.2343 106465.8673 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Phosphoserine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 6C13-Glucose 1409169.391 1510158.494 1477438.423 1611114.357 1410614.596 689738.8386 684177.6134 727152.2714 661164.823 664968.7838 704453.412 698240.0485 715831.6006 649548.9003 628913.407 658458.7109 755568.2088 653484.9856 752954.9932 646593.5721 755093.1079 690438.6037 684656.2726 719302.6514 663698.5244 692070.5208 627203.7084 715236.8211 666294.2747 748847.2735 644990.7958 644697.6632 638151.3977 720061.1953 766513.3885 684449.4914 777071.0784 685073.9125 619487.8574 679345.5345 735161.9037 566331.5598 641958.0528 579278.8193 599742.8744 639393.4381 667959.4471 612130.1301 582739.9036 594774.4918 528710.7689 664354.9512 703706.3235 1016108.19 2/3-Phosphoglyceric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Azelaic Acid 266854.0988 291133.7653 303478.5603 308117.108 231582.3384 724324.777 715024.6976 781333.4343 758732.9541 663314.3042 3083339.68 97051.36831 409584.9259 125078.8607 122357.5875 60290.54898 728467.4066 316837.2187 83933.6224 1390281.311 153934.4425 81659.34807 204005.0333 79189.80995 81234.06957 667172.4277 73571.17976 92292.70381 69414.86688 116570.5192 454825.2373 61213.16167 354153.1087 65613.72604 90908.29242 4605887.831 1755242.399 735744.9737 561443.8249 64014.20999 101078.4142 4163621.609 71736.78828 2285960.751 49204.00476 118848.2037 2591348.887 422154.2547 2078884.763 1048679.294 70630.52943 136159.6908 862792.9014 N/A N-Ac-L-Glutamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Kynurenic Acid 570979.8101 652573.7543 632181.0523 676138.7581 593147.077 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Ac-Glutamate 36370.98939 35675.73952 37309.30178 37573.80989 35533.08473 59635.69686 49848.60862 53298.90854 55183.01049 51765.29453 41525.67046 12941.55243 9838.651569 22296.91089 69335.97448 19598.65956 21274.67307 21770.5819 28739.30499 16626.4762 22042.58045 20549.23126 32398.77995 19488.79946 13299.14964 32793.22605 15671.11575 48551.79605 21988.65692 15613.29786 29518.22395 18428.24417 27956.29902 28445.27933 15544.55512 34275.66251 871261.8245 18032.63709 28456.93303 16687.31613 17137.38011 88212.85063 37239.02068 35125.15625 22920.44432 36862.69124 18673.76629 29361.73198 134113.4945 23446.15094 17913.0582 8997.647724 35021.86519 N/A Indole-3-Propionate 150627.3893 172451.3309 129380.5075 173355.2617 205504.7829 55431.44644 N/A N/A N/A N/A 43458.1198 11739.0505 58918.32645 20553.27033 N/A 53560.50671 32226.07575 N/A 30402.03839 42960.24345 24250.52506 N/A 29014.03861 N/A N/A N/A 43482.11906 N/A N/A N/A N/A N/A 50922.58828 23238.57392 31009.99649 35658.43763 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 5-Hydroxyl-Indole-3-Acetic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Ac-Methionine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Citric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glucoronate 82577.32741 83058.53601 84135.55312 85394.61575 73808.26381 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 4-Hydroxy-3-Nitrophenylacetate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Vanilmandelic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Erythrose-4-Phosphate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cysteine-S-Sulfate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A IndolePyruvate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Xanthurenic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Indole-3-Lactate 303792.5907 319166.0666 335201.7339 393379.7447 340125.557 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Ac-Phenylalanine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Indoxyl Sulfate 3513099.768 4241528.11 3700063.388 4451128.123 4092096.352 338935.4927 300718.4384 351037.9659 355931.1922 309739.8683 776750.747 186481.3616 43674.01575 184942.1101 87217.29092 80181.9281 997546.8209 67411.95497 209804.3818 565580.485 170751.4029 62809.12987 76005.4561 165414.2262 69848.6188 1101078.039 334519.2559 148077.8795 136239.2311 102400.8939 654381.1506 368938.4295 225277.0286 92780.56801 86606.97357 1478607.56 829574.1827 81803.4555 338599.5828 118037.7072 72391.33751 1834981.799 439150.2554 344121.1382 58459.70111 188374.05 423757.8926 191874.5918 2655879.633 712153.4331 432627.3233 200148.8701 2941570.743 N/A Pentothenate 165846.3809 156302.3693 157522.9102 167938.2567 151271.8684 5812186.284 5427980.224 5654270.064 5807085.038 5158716.335 8790699.691 5475601.473 3062755.571 4049810.245 4535069.26 2276337.959 4143894.515 5303425.52 4401375.004 3017097.082 1181640.091 10392513.72 9251898.317 2621957.692 6170974.853 10359072.51 8276551.874 11068568.01 5829618.785 2834553.084 5728390.818 7112709.203 4990521.541 6640932.243 4803460.718 5897711.834 9272060.253 3590632.981 6190734.486 6689044.024 3692527.602 7932797.373 7225296.55 6092909.978 19474271.95 2222372.811 3551271.767 5227503.58 4926957.973 6027023.907 8339413.208 3866992.735 6719179.558 N/A Cystathionine 12407.67444 14738.96888 13628.71597 15578.73977 13497.73476 20180.5834 24058.4415 20545.1758 24302.97549 22083.74415 18172.38042 12056.33558 9161.758599 22867.44624 8929.424679 16906.48852 16735.77469 10396.8332 8300.480542 11975.02886 20943.54491 18411.00821 39382.4643 17061.42558 11312.72857 45831.391 16338.37323 24816.83408 15331.77084 13234.78307 25334.58328 18192.39816 15818.89391 16421.34223 19919.95035 28148.67393 162445.1603 17223.13032 19961.55169 11524.84306 13788.15821 62359.62859 30985.02736 14724.74799 23478.76494 21595.11454 14486.05342 16648.36003 57782.69978 35329.17459 16554.5491 10947.43335 29538.93555 N/A N-Ac-Tyrosine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 4C13-Pentothenate 1865388.809 1915724.826 2092021.12 2076618.85 1891946.476 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Myristic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Ribose-5-P N/A N/A N/A N/A N/A 9872575.889 9527935.977 9331222.596 10474657.18 8870317.977 9544397.907 8758861.132 7983692.304 13093533.77 9182552.184 13711555 8603566.125 11929370.9 7806516.791 9256584.965 11617168.65 10338472.08 9722253.613 11657830.21 6820339.751 9267141.67 12791904.02 10642923.46 10518287.44 6818978.668 11997544.04 10696754.21 12895983.88 8269411.26 10155853.53 11049559.42 11111952.09 10360526.86 12189152.68 11347706.66 10078224.26 11553359.72 12282127.3 12808652.79 12093620.51 9566558.961 7033938.389 12893551.85 6330667.896 8598781.566 12474513.75 7303345.839 8461232.712 N/A Ribulose 5-Phosphate N/A N/A N/A N/A N/A 3229794.828 3148912.13 3249153.931 3567396.531 3115858.077 2915001.744 2993508.969 3403413.113 4563759.533 2783482.589 5235599.179 3253257.721 4593129.574 2141732.772 4097922.93 4004436.761 4573929.728 3870600.328 4465099.451 2302116.123 2935255.231 3226809.241 2094460.493 3949811.325 3168877.191 3005269.265 2115585.889 3608352.111 3497771.832 3746695.706 4350969.414 2903267.408 3653472.553 4202690.57 3717114.955 3061387.024 4374922.945 3233792.937 4683924.962 3918368.421 3787616.463 2930009.87 4889005.342 2374916.01 2993264.329 2255230.453 2307338.363 2195529.14 N/A Melatonin 15669.31373 14984.63456 16744.60674 18236.16281 15812.98646 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Tetrahydrobiopterin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Thymidine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Pseudouridine 1524279.262 1517192.718 1503772.917 1671499.381 1381833.706 788027.854 801684.414 746770.1221 788167.2361 706824.0799 739758.7663 162249.6191 169380.5726 1342776.904 221941.5085 771992.2286 1252547.834 225375.2875 160761.7484 1337032.481 1103768.795 288254.3531 671708.7867 1140013.666 180720.0616 2459400.596 249756.534 239909.2292 207547.341 611107.8155 458257.0963 251981.1609 268966.3873 194464.2334 1112960.913 2279718.142 2662137.819 203967.8077 261552.7339 229695.1816 326161.6951 3495869.944 244054.2409 451356.1197 396705.4412 1068050.556 1312469.123 246105.0881 3409561.827 1820441.629 317111.2877 144753.7636 3290270.399 N/A Biotin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Ac-Tryptophan N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Pyridoxal-5-P N/A N/A N/A N/A N/A 118723.6379 125081.3721 114579.0158 123941.6451 109108.6383 109041.1945 88091.44481 87237.27502 140752.6382 86170.34698 158212.2784 103646.0085 127886.1725 94019.79356 147016.3206 160532.1101 83188.41792 96798.24832 197629.0382 115978.1527 139593.4024 186625.9903 102747.1739 104899.7222 102455.8027 133825.9835 107992.1982 128320.9092 83306.46066 128640.398 168230.9267 190278.4118 115434.8667 116651.64 200253.6177 121053.6385 149081.9143 109345.4886 169554.6839 100345.9112 110930.861 164638.2186 135563.1235 109379.6295 164707.7605 100176.1578 75105.03688 155953.6587 N/A Palmitic Acid 176436.9389 138954.3921 182406.6947 171970.3999 172106.7033 119637.2167 102847.728 130982.2658 125755.148 112811.6852 141465.3332 111923.9448 84418.22757 120613.3818 162773.3278 135582.8362 101121.4697 96640.5744 127016.0793 86671.79245 112787.3753 79276.07711 104710.4646 130251.0697 51120.61972 112960.0615 88791.41243 145769.0046 143833.0295 129770.8077 145292.1 91273.1084 124188.4299 102074.8948 117884.5226 124413.0023 153692.9506 132014.1841 121701.9803 110719.345 116489.4372 114130.069 180379.5518 119603.4833 84612.19862 130576.8435 80323.67753 142041.8016 132825.8237 100607.9267 99032.82208 84739.23112 72164.11918 N/A 5-Methyluridine 94710.34033 95945.25008 94605.41821 98934.42512 89714.84203 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 5-Hydroxymethyl-2'-Deoxyuridine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glucosamine-6-Phosphate N/A N/A N/A N/A N/A 50584.346 58580.82991 63534.49477 72452.06402 64014.07417 54364.66252 40857.20699 27208.96777 139429.6014 44577.42444 86789.97744 53517.74862 64149.97284 18500.40313 69547.44731 98812.64179 100045.6793 131355.8088 107425.4653 55104.94199 147890.225 100287.4163 65299.6006 69659.55345 54067.20947 68607.02348 17616.87346 89854.4733 65547.13142 78392.69564 118254.8493 67032.81417 76703.19627 121083.249 52562.96377 33288.44278 214630.7757 84051.92509 73440.51642 132229.0269 110087.791 106625.6427 126815.1518 83786.82609 109631.383 87427.18708 13616.2692 54096.49179 N/A G6P N/A N/A N/A N/A N/A 121368810.6 118307967.9 114912678.5 122863093.6 113487655.7 58273034.83 45854815.63 76613014.08 232802297.5 64579763.25 204661400 117555363.8 149790211.9 19707021.57 115686443.9 215057530 143292097.9 192613539.1 251750950.7 104717725.7 182694645.7 117656817.9 41269392.12 80306063.98 137760691.6 59729659.55 6511074.882 69732987.61 124270090.6 191264523 156569738 48052087.24 115660476.3 130728103.6 46264195.75 27873934.66 158373058.2 86371953.36 51905970.16 174937031.1 218112068.1 149736910.2 147611248.1 100439611.3 130071370.1 64681497.43 9243258.294 69262447.51 N/A G1P/F1P/F6P N/A N/A N/A N/A N/A 28233256.9 28463556.59 27910466.41 30632703.1 27875739.42 12312862.39 9894117.831 15996593.53 66359391.55 14538083.56 53957588.23 27431181.85 36954737.62 3972613.004 27975958.06 54336406.52 33748066.28 50744740.38 63650640.92 24485975.24 48929216.45 27731845.08 10004536.38 19205351.26 32688974.44 15485699.8 1719876.601 18593558.89 31612867.3 52431066.46 40374781.99 11264739.27 31294068.73 37948886.32 11926345.96 6924534.121 45511015.35 23523682.22 14625968.57 47902816.46 57170277.66 40061326.03 42238370.67 28815541.58 34315183.13 19078546.89 2432494.577 17468874.18 N/A Phenylacetylglutamine 1271587.949 1301639.814 1331096.576 1521104.029 1274836.446 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A MOPEG Sulfate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Margaric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 6-Phosphogluconic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Linolenic Acid 52590.28468 65017.20739 65223.66101 60008.14725 60974.70635 59664.81588 45976.76532 57581.57913 57816.60411 46980.46073 68447.36768 66346.07898 44807.68159 74663.18593 65450.13017 55758.71292 34647.4031 56944.43714 27605.67939 43126.68796 51595.66273 27968.00114 55995.52121 64222.57799 20338.40539 60489.53846 48823.40023 63901.58367 52293.42528 52874.9268 78040.93725 50552.78871 68416.15704 37315.08908 42000.81924 62542.97526 79059.08664 67877.47384 113500.0566 48008.77629 40628.35386 53625.63317 63894.80451 73422.38493 39267.80735 48967.97592 33023.71931 72972.33366 44284.81801 48598.66837 38446.46076 35769.80513 30448.3503 N/A Linoleic Acid 399206.9982 406924.8947 427306.6557 378358.7954 343008.8256 992449.0549 1061429.472 1356144.976 1276601.148 1148218.26 1336349.482 1211781.34 861193.8616 1944565.398 826893.5873 1940726.432 1209346.943 1339817.644 1075799.751 1256930.669 1189562.262 1149594.633 1353857.157 1705639.884 736222.6172 1381735.312 875623.4939 1431673.184 1067875.349 1123108.374 1221874.432 1055156.45 1222359.283 784641.7381 1402624.121 1391105.893 1492400.291 1055370.302 1511872.936 1190616.437 885859.238 1281090.255 1411085.426 1101803.685 1404276.947 1404299.647 978293.1033 1332447.642 1050764.611 976370.6608 1050258.814 795608.7197 786301.6213 N/A Xanthosine N/A N/A N/A N/A N/A 81541.9549 90972.41408 92775.87605 94520.06019 81977.33263 106523.3143 55363.00156 67981.53058 126632.8705 113123.1482 95152.54932 63419.63645 110690.2576 77886.31223 95995.16721 45462.45116 113702.496 134739.561 84880.86068 60010.38173 71006.5344 38430.94557 52049.60113 78747.52225 64127.92686 70226.30429 62066.91585 103339.6031 90858.08513 84461.92185 95936.3051 236077.4614 68411.39824 124476.3722 70483.06767 68540.81733 202095.6257 77799.81783 99615.60666 121775.9437 80139.13902 65044.71093 140437.5985 85726.95141 71075.24383 52207.00599 39205.0765 53612.10581 N/A Sedoheptulose 7-Phosphate N/A N/A N/A N/A N/A 4771512.339 4767706.439 4606729.271 5119893.07 4450752.226 3972752.175 2578742.941 3082515.081 7669738.454 6161995.749 7360447.833 4306042.049 6226498.775 2789522.709 3194883.863 6082253.005 5428229.045 7721803.898 6245130.103 1727421.746 4508774.477 2497816.122 4040881.395 4942875.758 6242025.511 3032202.728 2131730.502 2723390.672 5768102.316 7751084.899 7174225.736 7230883.91 3897132.152 4174461.941 2407042.262 3046884.446 5434855.62 7732631.76 3284730.136 4728926.939 10389132.72 3464647.491 5999073.296 3920304.312 2471878.073 2676727.831 1485055.264 2008193.101 N/A Retinoic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Acetyl-Aspartyl-Glutamate (NAAG) 34223.04708 39495.46798 35800.49108 46266.93485 38956.53699 353605.3785 333531.5146 310535.8381 305414.0251 283767.7548 54496.18713 148414.0381 66449.59667 300357.4323 1348104.782 163885.0894 84868.50951 126239.7285 611223.5254 105137.4323 205741.2996 202770.9923 434406.5942 282798.9833 160478.7963 108125.5521 223554.1435 268013.006 985503.925 394137.0617 287545.0105 181908.9953 191997.7194 1867730.349 241330.9701 122844.902 109662.978 166326.9865 322064.9528 150045.5831 411926.9599 220880.3364 696450.3895 164199.4264 326946.2917 780320.4871 98746.94437 118391.1792 899246.8107 115440.0371 725667.4582 99310.72487 95648.54682 N/A Arachidonate 1441699.679 1696743.251 1597062.868 1931982.458 1612276.304 6660840.589 4563262.938 5480581.4 5754590.814 5698771.467 5263942.676 3667778.481 2850128.809 8986497.372 5239727.919 6390819.696 3726164.286 2927001.155 5638940.673 5227508.705 9469698.143 8332061.798 6999787.324 6589747.985 4582762.386 4418656.142 5602308.028 4816647.959 5240232.185 5138429.295 5888475.116 5835464.459 5204407.637 4813835.225 7149573.463 5260472.603 7963343.738 5070687.399 5811805.433 5665349.176 5293915.153 6199871.082 5489343.075 5331858.88 9256650.066 6457867.454 3487907.849 5518857.491 3652605.348 3968273.552 7783583.824 4156208.584 3382916.79 N/A DCMP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Reduced Glutathione N/A N/A N/A N/A N/A 6488553.602 6360011.113 5954090.23 6765566.831 5814068.405 5676104.617 6859245.014 4766850.108 7892868.986 5899843.264 7918688.114 4374657.94 3480670.051 3555914.962 3473031.099 4475313.003 5793858.64 8884196.356 4314618.961 4144567.92 7997095.961 4223766.723 9475134.224 6066669.506 4828272.039 8647900.032 6464976.128 7021651.2 7336973.538 5862024.393 3668030.575 12453351.73 7848018.275 9208320.074 2363528.725 3347637.425 2686556.289 6888235.502 133272.7798 7393112.706 6709083.58 155689.3964 4618792.405 2875831.511 117635.5377 8205084.29 3432951.508 212531.8355 N/A DUMP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Acetylneuraminate 126746.8606 121871.0331 119128.4662 133500.4604 104571.9372 276040.725 257252.3218 256605.3832 288870.3537 254990.0108 275448.481 217404.1381 229348.3603 331587.2155 250569.4762 292106.5795 242507.1267 380614.8705 181264.7611 221139.7839 256757.6562 267712.294 297184.5972 221705.5806 139099.9953 314107.3645 297779.6805 289556.6063 232402.4782 138820.7543 234905.9684 293546.0389 377120.4685 210572.3502 204256.6749 408829.2336 574122.6422 316773.454 341981.5816 268780.5678 206770.0988 556981.4121 323914.169 414487.7048 348186.2733 217047.1432 177527.6037 387970.8042 395759.0687 301686.2225 374083.9177 149850.6295 228342.7628 N/A Geranyl Pyrophosphate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A DTMP N/A N/A N/A N/A N/A 19816.92162 19497.90867 18232.7245 19727.89573 19118.25185 16951.73761 20648.0611 14113.02531 11316.02738 12848.09295 14065.22464 13405.28923 13526.41903 11882.92475 19984.2667 9933.472018 12935.37151 20344.99037 12415.03106 14107.85579 25476.34727 15996.88776 38346.00598 17216.16956 8429.743484 19511.5261 18110.84985 23456.81455 19603.86507 15136.33979 16670.22767 37193.4069 18203.51732 18254.4465 16298.50612 25682.83795 30280.44683 26338.21263 20548.36007 19255.76796 16591.62115 18205.41171 11847.58385 34964.61307 30576.09455 25145.90998 10002.93749 45464.9868 N/A CMP N/A N/A N/A N/A N/A 121456.0752 115207.6473 113259.0991 117504.7948 100153.0163 92736.51788 82698.08019 108943.6828 137159.8579 103932.2445 131565.8472 83669.94849 176129.0397 69668.7259 101195.6004 116902.7621 73416.24301 95551.6892 121417.6405 69558.21078 156218.5877 172112.1396 142122.2606 111866.6483 86898.06753 122523.5784 138679.0458 174007.5581 99916.56175 94945.32664 147373.4148 144483.3809 148179.8314 144359.6955 107030.5341 101989.7229 159221.3019 132475.5159 166603.6995 134211.3742 100043.4374 82584.33384 134700.0462 118490.1262 132033.7881 168176.6258 69009.41924 83795.84604 N/A F16BP/F26BP/G16BP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Lactose/Trehalose 31497.6062 32934.81615 34802.39787 34891.47694 29721.67755 655413.3424 678337.8589 590752.9138 720881.2738 578512.5416 457646.829 224182.2055 869912.298 498830.2262 415258.9924 509678.6424 838767.6313 1773610.373 192741.7225 1189028.086 467700.3613 430862.9142 620582.2281 512562.9698 222838.9308 1033780.047 253503.6745 260071.6976 444178.6772 340274.6798 600684.0731 171404.2488 843078.7947 379849.7525 514420.7397 1523476.215 621116.9051 850491.8957 1135679.45 287489.5321 254405.5713 1721551.274 496244.0016 686538.126 470421.7585 575045.9544 647635.0063 1941555.832 469095.1229 662951.7842 212876.6646 107966.4837 672774.9112 N/A Sucrose 89408.8779 96462.51127 94184.17093 100210.0888 95475.27573 25982.17182 27889.02683 26638.45573 28783.01007 24174.76956 19573.60041 19130.66383 47415.81583 28980.64938 30723.95975 16896.04679 26640.31401 13850.09745 15651.06589 26777.73697 16474.0809 17986.77182 25084.2384 27878.43043 14601.38428 17751.53498 40391.53681 26428.75869 17417.8366 24461.9557 15581.13814 13796.53981 8874.548111 7809.895667 20985.63606 24800.55144 19688.57151 22867.02922 36671.12465 17466.37885 16677.63489 33728.93497 22168.23226 24772.19736 16451.7193 26076.93957 44726.93786 32788.10712 20847.87736 44644.64067 10475.34558 21803.75035 20622.94119 N/A cGMP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Gibberellin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A AMP N/A N/A N/A N/A N/A 31305985.4 31422188.54 30328838.14 34253018.89 29297625.2 23890936.5 33069889.17 24706541.79 26423463.96 31514141.02 29357591.56 21090029.88 20644563.85 34147123.82 22214585.76 30761510.85 23987800.19 30569983.17 38222447.22 37732094.95 30550874.49 60881652.28 39281723.68 33810302.8 24620790.03 41272327.71 49773043.31 46602778.92 40420005.1 26827526.8 40816888.65 41122773.34 32767088.32 40419961.68 63633046.64 44542682.49 47148621.09 58777096.99 44393230.85 38859264.73 42840741.6 30458143.95 31243557.11 33822069.42 44844949.5 51825540.23 44674642.74 29489185.34 N/A IMP N/A N/A N/A N/A N/A 84640201.34 80408829.84 76962189.73 84558758.44 74165134.18 76776460.2 74759069.54 51740917.81 112848402.8 45741342.79 96702763.73 74067994.57 83710767.18 30633750.03 81037391.7 105599477 85083299.36 98447237.3 96412815.8 64791323.15 97739455.35 97154995.18 98176455.3 53683942.66 58168406.09 95279821.56 95317217.15 97596747.84 64000536.69 93769612.88 96907257.3 79540869.92 94990708.23 86382909.27 53297164.34 61425262.57 99999413.42 66047838.98 79366045.59 101286782.9 79399660.71 80808563.31 85832819.39 59057379.3 80151931.13 98830878.73 37518506.77 73089192.76 N/A PGE N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cortisol 7449.239183 6024.71042 7683.699604 7301.124997 7917.059945 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A DCDP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A PRPP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Deoxycholic Acid 21221.84986 29680.71038 29372.50885 29003.6177 26266.36005 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Chenodeoxycholate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A UDP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A beta-Muricholic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cholic Acid 6464.599703 7092.042522 6832.362239 7111.576804 6540.832811 1730.934366 1755.742682 1788.669414 1982.52029 1896.599827 5518.406111 N/A N/A N/A 1486.601371 N/A 1353.303316 N/A N/A N/A N/A N/A 1897.684797 N/A N/A 3066.484553 N/A N/A N/A N/A 9151.756625 N/A N/A N/A N/A 2111.621606 5950.680081 N/A N/A N/A N/A 4862.996432 N/A 21390.6262 N/A N/A N/A N/A 9239.242162 2689.714807 1529.061602 1121.181189 N/A N/A gamma-Tocopherol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A ADP N/A N/A N/A N/A N/A 30351.26102 30786.34822 26860.6814 30770.85653 26519.84117 15502.35078 22598.32237 30421.48385 19975.1321 26842.53829 23849.52824 32368.69236 32442.86397 20654.81522 27535.01631 34356.25369 27971.25241 31298.30608 25151.09816 47611.23753 43326.42164 53304.17975 40718.63143 28662.17435 29382.79058 40785.23938 30895.58597 41102.693 46034.41907 26183.09866 25848.51292 26900.20046 49021.4885 38893.07268 31215.63229 26661.42144 33375.51477 34921.86664 39921.36803 34360.52581 27376.89382 35179.1822 38916.91507 38820.46645 46137.95381 45812.47125 23981.26623 30401.21548 N/A alpha-Tocopherol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A GDP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glycochenodeoxycholate 343797.658 379005.9868 383987.2603 407962.4616 330992.5379 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Adenylosuccinate 252311.0213 199332.7607 315300.3347 315433.1619 243067.9424 269493.0282 194774.2728 247785.4033 253429.5599 214855.5536 308813.6249 326179.8663 235421.2949 441672.227 203899.6478 389437.5173 235465.2064 296042.6494 199474.7871 222571.9303 374353.8123 283757.3997 318385.3079 220639.4246 216281.6178 197515.0106 173197.7987 182533.5843 171932.429 241772.1395 168298.417 227422.8935 148891.7731 206440.8123 267614.6421 234926.1949 234650.2721 191032.0997 158389.6965 317954.0978 149717.1437 149922.3502 222511.5376 114783.3454 392737.7132 222292.0866 145639.969 216042.5903 170064.5164 110013.0814 208606.3029 148524.5246 135219.9724 N/A Glycocholate 29151.36339 29287.58926 31465.85396 34490.92662 28218.91321 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cholesteryl Sulfate 898611.3165 915403.2533 1042679.202 861641.1499 752351.1685 670334.6208 516038.822 650521.5425 494920.117 477453.2131 740249.096 321010.6088 736889.799 383391.0589 558716.5244 745993.6164 503371.1038 567414.4929 431424.1108 307483.6608 436783.8024 548936.1364 893398.5791 683724.9069 409343.4517 615924.2669 525258.0663 783436.4857 655905.0009 369772.2709 857477.2542 874901.004 520113.5409 610189.9185 532852.7041 767014.533 733825.6537 668639.7326 610667.1053 746922.0861 461629.6706 728510.6504 635074.2047 1031653.71 519426.5845 445707.0698 310788.9439 759130.5 379210.2694 1442890.435 693930.5104 409231.5547 343604.4218 N/A dCTP N/A N/A N/A N/A N/A 1857.556309 1883.420781 2163.417187 2000.785576 2069.457943 2724.985294 3559.738637 1401.798022 2820.377009 2430.971887 3621.507911 1449.66741 2318.807561 2985.798215 2524.769474 2073.628732 3016.201275 2201.804654 2111.805333 688.9114982 1381.625823 1326.755027 1512.688151 1369.176414 381.5103174 946.4726763 689.8342302 837.9095563 492.1104343 3656.67395 3307.021928 1396.140067 2386.507387 3134.274421 3553.26816 3437.655455 1392.408614 3982.436999 1985.566292 2642.833159 3085.432885 684.119788 752.5683477 510.4156654 437.2432421 1130.472281 1073.734633 766.8897223 N/A DUTP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A TTP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A CTP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A DATP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A ATP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Phosphoadenosine Phosphosulfate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Tauro-alpha/beta-Muricholic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Taurocholate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A GTP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A UDP-Glucose N/A N/A N/A N/A N/A 440167.7732 451910.3942 453834.6552 469522.6952 426120.9171 477914.448 318710.7429 80880.06001 72257.98381 600423.2551 45753.99325 203746.0091 112394.5831 598461.4882 392112.8653 46966.02668 45625.16347 61304.3374 50148.26803 26477.2164 94298.19517 73615.83153 810593.8832 490170.4958 37074.40138 326639.563 2961461.448 272013.836 75798.06328 44125.61624 514362.1472 4152622.397 150204.6903 152898.0188 492365.7548 937716.6905 518544.9369 631176.7499 494404.1177 71593.2141 71425.42307 70987.66081 113548.9167 680315.4621 154688.5872 217170.8676 1030458.101 257185.5715 N/A UDP-GlcNAc N/A N/A N/A N/A N/A 2001465.518 1939076.356 2003982.542 2082874.028 1863593.609 1569526.732 1217136.516 950061.3469 2197303.656 1852494.038 2081618.681 1682181.006 1699670.547 1270570.961 1602488.219 1787417.85 1637722.422 2310790.389 1831178.261 1101690.729 3013077.511 2534170.27 2341495.102 2015101.297 1341351.071 2456766.076 2131996.34 2246128.322 2365501.367 1435660.125 2556707.731 5169192.834 1889031.805 2668271.578 1611203.938 1701542.889 2550840.122 2401005.816 2662852.951 2227348.955 2136802.872 1505495.919 2462710.186 3227579.154 2488549.399 2308244.237 1110697.935 1391806.441 N/A Oxidized Glutathione N/A N/A N/A N/A N/A 3089692.21 3230684.546 3361742.69 3671328.501 3256462.359 2409262.607 2999370.452 2799384.346 2664915.522 3502777.592 2475552.955 2649237.642 4491343.87 3083639.649 3208117.493 2786193.962 2982425.149 3044660.162 2871706.312 2731461.123 3506228.188 6923436.002 5317497.338 4325997.012 2111758.215 4282320.677 5524284.746 5828486.677 2961461.766 2177965.483 4311845.605 6501637.329 4068799.274 5354995.484 4939129.589 3763768.748 4556140.921 5721151.189 5814367.197 5127117.843 2949248.755 4069815.448 7050879.716 4742186.075 5851908.217 6592298.534 3929307.154 3892619.134 N/A NADH N/A N/A N/A N/A N/A 12624.48077 16876.512 14784.04154 19352.81018 16438.42408 17095.73388 13463.68382 6687.719148 12486.70835 9477.127153 10045.17571 8180.312009 10877.19789 7567.263324 17169.5375 12323.15754 14268.64695 14756.78392 9445.00673 11659.87244 19759.43314 24512.98959 12931.89269 10229.21846 9839.055799 16077.13757 27658.29908 37115.57217 12605.56313 12438.65295 20197.14842 27028.05287 16225.1795 23102.38035 16001.50495 18691.17099 27019.99399 25867.98558 25162.83359 17228.34005 10158.58716 16798.96201 21149.37652 8804.427455 20799.47541 24162.67184 14130.09262 9092.468131 N/A NADP N/A N/A N/A N/A N/A 6396.470556 6566.780504 6470.700217 8089.776058 6860.454425 4017.114155 4524.342319 2125.599867 7888.331778 2719.204921 9594.791289 5704.238412 7001.562311 1534.013129 7523.847685 8513.907941 4486.829803 8399.766794 10776.13099 6564.675118 12369.02493 14601.39388 9732.051918 3949.834829 4500.400811 11990.49408 9696.630075 12077.08879 5415.606958 11012.47748 11545.29822 2885.651713 7929.093906 7436.862644 9438.484363 5500.931392 9527.685768 6943.398647 12307.83801 8772.717025 8572.907192 10222.95528 8711.979919 1639.427025 10768.05703 10854.19453 5140.743562 8456.496671 N/A MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB ID KEGG ID Malondialdehyde HMDB06112 C19440 Glycolic acid HMDB00115 C00160 Pyruvate HMDB00243 C00022 Lactate HMDB00190 C00186 Glyceraldehyde HMDB01051 C00577 3-Hydroxypropionic Acid HMDB00700 C01013 3C13-Lactate Spiked Stable Isotope Labeled Internal Standards isoValeric Acid /4-Oxobutanoate/Acetoacetate HMDB00718/HMDB0001259 C08262/C00232/C00164 2-Oxobutyrate HMDB00005 C00109 gamma-Aminobutyrate HMDB0000112 C00334 Malonic Acid HMDB00691 C00383 3HBA HMDB0000357 C01089 2-Hydroxyisobutyrate/2-Hydroxybutyrate HMDB00729 N/A Glycerate HMDB00139 C00258 4C13-3HBA Spiked Stable Isotope Labeled Internal Standards Uracil HMDB00300 C00106 Fumaric Acid HMDB00134 C00122 Maleic Acid HMDB00176 C01384 N-AcetylGlycine HMDB00532 N/A Guanidinoacetate HMDB00128 C00581 2-Hydroxyisovaleric Acid HMDB00407 N/A Succinate HMDB00254 C00042 Methylmalonate HMDB00202 C02170 3-Hydroxyisovaleric Acid HMDB00754 C20827 Erythrose HMDB02649 C01796 Threitol HMDB04136 C16884 Nicotinic Acid HMDB01488 C00253 Picolinic Acid HMDB0002243 C10164 Thymine HMDB00262 C00178 Citraconic Acid HMDB00634 C02226 2-oxo-Isocaproic Acid HMDB00695 C00233 Itaconic Acid HMDB02092 C00490 N-Ac-Alanine HMDB00766 N/A MethylSuccinate HMDB01844 N/A D-Leucic Acid HMDB00624 C03264 Glutaric Acid HMDB00661 C00489 Oxalacetate HMDB00223 C00036 Ethylmalonic acid HMDB00622 N/A N-Carbamoyl-B-Alanine HMDB00026 C02642 Malate HMDB00156 C00149 Adenine HMDB00034 C00147 Allopurinol HMDB14581 D00224 Hypoxanthine HMDB00157 C00262 Phenylacetic Acid HMDB00209 C07086 Erythronic/Threonic Acid HMDB00613/HMDB000943 NA/C01620 Anthranilic Acid HMDB01123 C00108 4-Hydroxybenzoic Acid HMDB00500 C00156 Acetylphosphate HMDB01494 C00227 o-Phosphoethanolamine HMDB0000224 C00346 n-isoButyrylglycine HMDB00730 N/A Adipic Acid / 3-Methylglutaric Acid HMDB00448/HMDB00752 C06104/NA Alpha-Ketoglutaric Acid HMDB00208 C00026 2-Methylglutaric Acid HMDB00422 N/A Mevalonate HMDB00227 C00418 2-Hydroxyglutarate HMDB59655 C02630 Citramalic Acid HMDB0000426 C00815 L-Tartaric Acid HMDB59916 C00898 Xylose HMDB00098 C00181 alpha-Ketophenylacetic Acid HMDB0001587 C02137 Hydrocinnamic Acid HMDB00764 C05629 Oxypurinol HMDB00786 C07599 Xanthine HMDB00292 C00385 2-Hydroxyphenylacetate HMDB62635 C01983 L-Mandelic Acid HMDB00703 C01984 Arabitol/Xylitol HMDB00568 C01904 3/4-Hydroxyphenylacetic Acid HMDB0000440/HMDB60390 C05593/C00642 3-Hydroxyanthranilic Acid HMDB01476 C00632 Dopamine HMDB00073 C03758 2N15-Xanthine Spiked Stable Isotope Labeled Internal Standards 3-Sulfinoanaline HMDB0000996 C00606 2,3-Dihydroxybenzoic Acid HMDB00397 C00196 Gentisate HMDB00152 C00628 Orotate HMDB00226 C00295 Allantoin HMDB00462 C01551 n-isoValerylglycine HMDB00678 N/A 2-Aminoadipate HMDB00510 C00956 Indole-3-Carboxylic Acid HMDB03320 C19837 Indole-2-Carboxylic Acid HMDB02285 N/A 3-Methyl-3-Hydroxyglutaric Acid HMDB0000355 C03761 PPA HMDB00205 C00166 3-Hydroxycinnaminic Acid HMDB02035 C00811 p-Coumaric Acid HMDB01713 C12621 Xylonate HMDB60256 C05411 Phenyllactic Acid HMDB0000779 C05607 3-(4-Hydroxyphenyl)Propionate HMDB02199 C01744 Quinolinic Acid HMDB0000232 C03722 PEP HMDB00263 C00074 Homogentisate HMDB00130 C00544 Urate HMDB00289 C00366 DHAP/D-GA3P HMDB01473 C00111 2N15-Urate Spiked Stable Isotope Labeled Internal Standards Glycerol-3-P HMDB00126 C00093 trans-Aconitate HMDB00958 C02341 Shikimic Acid HMDB03070 C00493 cis-Aconitate HMDB00072 C00417 Suberic Acid HMDB00893 C08278 Indole-3-Acetic Acid HMDB00197 C00954 Citrulline HMDB00904 C00327 N-Acetyl-Aspartate (NAA) HMDB00812 C01042 Ascorbic Acid (Vit. C) HMDB00044 C00072 2-isoPropylmalic Acid HMDB00402 C02504 1C13-Citrulline Spiked Stable Isotope Labeled Internal Standards 3-isoPropylmalic Acid HMDB12156 C04411 n-Formylmethionine HMDB01015 C03145 Hippuric Acid HMDB00714 C01586 Inositol HMDB00211 C00137 Glucose HMDB00122 C00031 Mannose HMDB00169 C00159 Fructose HMDB00660 C00095 OH-Phenylpyruvate HMDB00707 C01179 Theophylline HMDB01889 C07130 Sorbitol HMDB00247 C00794 Homovanilate HMDB00118 C05582 Mannitol HMDB00765 C00392 4-Pyridoxic Acid HMDB00017 C00847 Phosphoserine HMDB00272 C01005 6C13-Glucose Spiked Stable Isotope Labeled Internal Standards 2/3-Phosphoglyceric Acid HMDB0000362 C00197/C00597 Azelaic Acid HMDB00784 C08261 N-Ac-L-Glutamine HMDB06029 N/A Kynurenic Acid HMDB0000715 C01717 N-Ac-Glutamate HMDB01138 C00624 Indole-3-Propionate HMDB02302 N/A 5-Hydroxyl-Indole-3-Acetic Acid HMDB00763 C05635 N-Ac-Methionine HMDB11745 C02712 Citric Acid HMDB00094 C00158 Glucoronate HMDB00127 C00191 4-Hydroxy-3-Nitrophenylacetate HMDB62403 N/A Vanilmandelic Acid HMDB00291 C05584 Erythrose-4-Phosphate HMDB01321 C00279 Cysteine-S-Sulfate HMDB00731 C05824 IndolePyruvate HMDB60484 C00331 Xanthurenic Acid HMDB00881 C02470 Indole-3-Lactate HMDB00671 C02043 N-Ac-Phenylalanine HMDB00512 C03519 3-Indoxyl Sulfate HMDB00682 N/A Pentothenate HMDB00210 C00864 Cystathionine HMDB00099 C02291 N-Ac-Tyrosine HMDB00866 C01657 4C13-Pentothenate Spiked Stable Isotope Labeled Internal Standards Myristic Acid HMDB0000806 C06424 Ribose-5-P HMDB01548 C00117 Ribulose 5-Phosphate HMDB00618 C00199 Melatonin HMDB01389 C01598 Tetrahydrobiopterin HMDB00027 C00272 Thymidine HMDB00273 C00214 Pseudouridine HMDB00767 C02067 Biotin HMDB00030 C00120 N-Ac-Tryptophan HMDB13713 N/A Pyridoxal-5-P HMDB01491 C00018 Palmitic Acid HMDB0000220 C00249 5-Methyluridine HMDB00884 N/A 5-Hydroxymethyl-2'-Deoxyuridine N/A N/A Glucosamine-6-Phosphate HMDB0001254 C00352 G6P HMDB0001401 C00092 G1P/F1P/F6P HMDB01586/HMDB01076/HMDB00124 C01094/C00085/C00103 Phenylacetylglutamine HMDB06344 C04148 MOPEG Sulfate HMDB00559 N/A Margaric Acid HMDB02259 N/A 6-Phosphogluconic Acid HMDB0001316 C00345 Linolenic Acid HMDB01388 C06427 Linoleic Acid HMDB00673 C01595 Xanthosine HMDB00299 C01762 Sedoheptulose 7-Phosphate HMDB01068 C05382 Retinoic Acid HMDB01852 C00777 N-Acetyl-Aspartyl-Glutamate (NAAG) HMDB01067 C12270 Arachidonate HMDB60102 C00219 DCMP HMDB01202 C00239 Reduced Glutathione HMDB00125 C00051 DUMP HMDB01409 C00365 N-Acetylneuraminate HMDB00230 C00270 Geranyl Pyrophosphate HMDB01285 C00341 DTMP HMDB01227 C00364 CMP HMDB00095 C00055 F16BP/F26BP/G16BP HMDB01058/HMDB01047/HMDB03514 C00665/C00354/C01231 Lactose/Trehalose HMDB00186 C00243 Sucrose HMDB00258 C00089 cGMP HMDB01314 C00942 Gibberellin HMDB03559 C01699 AMP HMDB00045 C00020 IMP HMDB00175 C00130 PGE HMDB0001220 C00584 Cortisol HMDB0000063 C00735 DCDP HMDB01245 C00705 PRPP HMDB00280 C00119 Deoxycholic Acid HMDB00626 C04483 Chenodeoxycholate HMDB00518 C02528 UDP HMDB00295 C00015 beta-Muricholic Acid HMDB00865 C17726 Cholic Acid HMDB00619 C00695 gamma-Tocopherol HMDB01492 C02483 ADP HMDB01341 C00008 alpha-Tocopherol HMDB01893 C02477 GDP HMDB01201 C00035 Glycochenodeoxycholate HMDB00637 C05466 Adenylosuccinate HMDB00536 C03794 Glycocholate HMDB00138 C01921 Cholesteryl Sulfate HMDB00653 C18043 dCTP HMDB0000998 C00458 DUTP HMDB01191 C00460 TTP HMDB0001342 C00459 CTP HMDB00082 C00063 DATP HMDB0001532 C00131 ATP HMDB00538 C00002 Phosphoadenosine Phosphosulfate HMDB01134 C00053 Tauro-alpha/beta-Muricholic Acid HMDB00932 N/A Taurocholate HMDB00036 C05122 GTP HMDB01273 C00044 UDP-Glucose HMDB00286 C00029 UDP-GlcNAc HMDB00290 C00043 Oxidized Glutathione HMDB03337 C00127 NADH HMDB01487 C00004 NADP HMDB00217 C00006 METABOLITES_END #END