#METABOLOMICS WORKBENCH dmukha_20240821_164008 DATATRACK_ID:5137 STUDY_ID:ST003428 ANALYSIS_ID:AN005629 PROJECT_ID:PR001941 VERSION 1 CREATED_ON 08-26-2024 #PROJECT PR:PROJECT_TITLE The shutdown of NADH oxidation via Respiratory Complex I mimics fatty acid PR:PROJECT_TITLE biosynthesis inhibition PR:PROJECT_TYPE LC-MS Quantitative Analysis PR:PROJECT_SUMMARY Proliferating cancer cells actively utilize anabolic processes for biomass PR:PROJECT_SUMMARY production, including de novo biosynthesis of amino acids, nucleotides, and PR:PROJECT_SUMMARY fatty acids. The key enzyme of the fatty acid biosynthesis pathway, fatty acid PR:PROJECT_SUMMARY synthase (FASN), is widely recognized as a promising therapeutic target in PR:PROJECT_SUMMARY cancer and other health conditions. Here, we establish a metabolic signature of PR:PROJECT_SUMMARY FASN inhibition using a panel of pharmacological inhibitors (GSK2194069, PR:PROJECT_SUMMARY TVB-2640, TVB-3166, C75, cerulenin, and Fasnall). We find that the activity of PR:PROJECT_SUMMARY some commonly used FASN inhibitors is inconsistent with the metabolic signature PR:PROJECT_SUMMARY of FASN inhibition (accumulation of malonate, succinate, malonyl coenzyme A, PR:PROJECT_SUMMARY succinyl coenzyme A, and other metabolic perturbations). Moreover, we show that PR:PROJECT_SUMMARY one of these putative FASN inhibitors, Fasnall, is a respiratory Complex I PR:PROJECT_SUMMARY inhibitor that mimics FASN inhibition through NADH accumulation and consequent PR:PROJECT_SUMMARY depletion of the tricarboxylic acid cycle metabolites. We demonstrate that PR:PROJECT_SUMMARY Fasnall impairs tumor growth in several oxidative phosphorylation-dependent PR:PROJECT_SUMMARY cancer models, including combination therapy-resistant melanoma patient-derived PR:PROJECT_SUMMARY xenografts. Fasnall administration does not reproduce neurological side effects PR:PROJECT_SUMMARY in mice reported for other Complex I inhibitors. Our results have significant PR:PROJECT_SUMMARY implications for understanding the FASN role in human health and disease and PR:PROJECT_SUMMARY provide evidence of therapeutic potential for Complex I inhibitors with fast PR:PROJECT_SUMMARY systemic clearance. Our findings also highlight the continuing need for PR:PROJECT_SUMMARY validation of small molecule inhibitors to distinguish high-quality chemical PR:PROJECT_SUMMARY probes and to expand the understanding of their application. PR:INSTITUTE Wistar Institute PR:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer PR:DEPARTMENT Center PR:LABORATORY Schug's Lab PR:LAST_NAME Mukha PR:FIRST_NAME Dzmitry PR:ADDRESS 3601 Spruce St., Philadelphia, Pennsylvania 19104, USA PR:EMAIL dmukha@wistar.org PR:PHONE +12154956903 PR:FUNDING_SOURCE This work was supported by grants from the National Institutes of Health (NIH) PR:FUNDING_SOURCE National Cancer Institute (NCI) DP2 CA249950-01 (Z.T.S.), NIH NCI P01 CA114046 PR:FUNDING_SOURCE (Z.T.S.), Melanoma Research Foundation 717173 (Z.T.S.), and Susan G. Komen PR:FUNDING_SOURCE CCR19608782 (Z.T.S.). PR:PUBLICATIONS Submission Pending PR:DOI http://dx.doi.org/10.21228/M8TM76 PR:CONTRIBUTORS Dzmitry Mukha, Jena Dessain, Seamus OâConnor, Katherine Pniewski, Fabrizio PR:CONTRIBUTORS Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug #STUDY ST:STUDY_TITLE Intracellular and medium metabolomics of BT-474 cells treated with rotenone ST:STUDY_SUMMARY BT-474 human breast cancer cells were treated with various concentrations of ST:STUDY_SUMMARY rotenone for 24 h. ST:INSTITUTE Wistar Institute ST:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer ST:DEPARTMENT Center ST:LABORATORY Schug's Lab ST:LAST_NAME Mukha ST:FIRST_NAME Dzmitry ST:ADDRESS 3601 Spruce St, Philadelphia, PA 19104, USA ST:EMAIL dmukha@wistar.org ST:PHONE +12154956903 ST:SUBMIT_DATE 2024-08-21 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 60 SU:GENDER Female SU:CELL_STRAIN_DETAILS BT-474, breast cancer cell line #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 04 BT-474 Rotenone 0.05 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.05 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.05 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 12 BT-474 Rotenone 0.05 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.05 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.05 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 20 BT-474 Rotenone 0.05 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.05 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.05 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 05 BT-474 Rotenone 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 13 BT-474 Rotenone 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 21 BT-474 Rotenone 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 06 BT-474 Rotenone 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 14 BT-474 Rotenone 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 22 BT-474 Rotenone 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 09 BT-474 Rotenone 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 20 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 17 BT-474 Rotenone 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 20 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 25 BT-474 Rotenone 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 20 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 07 BT-474 Rotenone 2 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:2 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 2 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 15 BT-474 Rotenone 2 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:2 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 2 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 23 BT-474 Rotenone 2 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:2 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 2 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 10 BT-474 Rotenone 40 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 40 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 18 BT-474 Rotenone 40 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 40 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 26 BT-474 Rotenone 40 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 40 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 08 BT-474 Rotenone 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 5 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 16 BT-474 Rotenone 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 5 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 24 BT-474 Rotenone 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 5 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 03 BT-474 Rotenone 0 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 11 BT-474 Rotenone 0 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 19 BT-474 Rotenone 0 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 28 BT-474 Rotenone 0.05 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.05 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.05 uM med.mzML SUBJECT_SAMPLE_FACTORS - 37 BT-474 Rotenone 0.05 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.05 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.05 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 46 BT-474 Rotenone 0.05 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.05 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.05 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 29 BT-474 Rotenone 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.1 uM med.mzML SUBJECT_SAMPLE_FACTORS - 38 BT-474 Rotenone 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.1 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 47 BT-474 Rotenone 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.1 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 30 BT-474 Rotenone 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 1 uM med.mzML SUBJECT_SAMPLE_FACTORS - 39 BT-474 Rotenone 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 1 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 48 BT-474 Rotenone 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 1 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 34 BT-474 Rotenone 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 20 uM med.mzML SUBJECT_SAMPLE_FACTORS - 43 BT-474 Rotenone 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 20 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 52 BT-474 Rotenone 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 20 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 32 BT-474 Rotenone 2 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:2 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 2 uM med.mzML SUBJECT_SAMPLE_FACTORS - 41 BT-474 Rotenone 2 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:2 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 2 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 50 BT-474 Rotenone 2 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:2 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 2 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 35 BT-474 Rotenone 40 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 40 uM med.mzML SUBJECT_SAMPLE_FACTORS - 44 BT-474 Rotenone 40 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 40 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 53 BT-474 Rotenone 40 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 40 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 33 BT-474 Rotenone 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 5 uM med.mzML SUBJECT_SAMPLE_FACTORS - 42 BT-474 Rotenone 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 5 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 51 BT-474 Rotenone 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 5 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 27 BT-474 Rotenone 0 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0 uM med.mzML SUBJECT_SAMPLE_FACTORS - 36 BT-474 Rotenone 0 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 45 BT-474 Rotenone 0 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-Blank.mzML SUBJECT_SAMPLE_FACTORS - 55 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 31 Bottle medium Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-Bottle medium.mzML SUBJECT_SAMPLE_FACTORS - 40 Bottle medium Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-Bottle medium (2).mzML SUBJECT_SAMPLE_FACTORS - 49 Bottle medium Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-Bottle medium (3).mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 54 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-DMEM_F12 no adds (2).mzML #COLLECTION CO:COLLECTION_SUMMARY For intracellular metabolite samples, the medium was aspirated, and cells were CO:COLLECTION_SUMMARY washed with PBS volume matching the volume of the medium. Metabolites were CO:COLLECTION_SUMMARY extracted with ice-cold 80% methanol. The volume of the solvent was 500 µl per CO:COLLECTION_SUMMARY 6-cm Petri dish (scaled according to the ratio of surface areas for other cell CO:COLLECTION_SUMMARY containers). After adding the methanol solution, cells were scraped from the CO:COLLECTION_SUMMARY plates, and all the content was transferred to Eppendorf tubes. CO:COLLECTION_PROTOCOL_FILENAME DM_metabolomics_samples.txt CO:SAMPLE_TYPE Breast cancer cells CO:COLLECTION_METHOD 80% methanol extraction CO:STORAGE_CONDITIONS -80â CO:COLLECTION_VIALS 1.5 ml plastic centrifuge tubes CO:STORAGE_VIALS 1.5 ml plastic centrifuge tubes #TREATMENT TR:TREATMENT_SUMMARY Cells were grown in RPMI-1640 supplemented with 10% dialyzed FBS and treated TR:TREATMENT_SUMMARY with various concentrations of rotenone for 24 h. TR:TREATMENT_COMPOUND Rotenone TR:TREATMENT_VEHICLE DMSO TR:CELL_GROWTH_CONTAINER 6-cm Petri dishes TR:CELL_MEDIA RPMI-1640 TR:CELL_ENVIR_COND 37C, 5% CO2 TR:CELL_PCT_CONFLUENCE ~70% TR:CELL_MEDIA_LASTCHANGED 24 h before collection #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Intracellular metabolites were extracted with ice-cold 80% methanol, and medium SP:SAMPLEPREP_SUMMARY samples were extracted with 100% methanol. The samples were centrifuged at SP:SAMPLEPREP_SUMMARY 18,000 g 4C for 20 min. After transferring the supernatant to new tubes, SP:SAMPLEPREP_SUMMARY centrifugation was repeated with the same parameters. SP:SAMPLEPREP_PROTOCOL_FILENAME DM_metabolomics_samples.txt SP:PROCESSING_STORAGE_CONDITIONS 4â SP:EXTRACTION_METHOD 80% methanol SP:EXTRACT_ENRICHMENT None SP:EXTRACT_CLEANUP None SP:EXTRACT_STORAGE -80â SP:SAMPLE_RESUSPENSION None SP:SAMPLE_DERIVATIZATION None SP:SAMPLE_SPIKING None SP:SUBCELLULAR_LOCATION Intracellular metabolites and medium metabolites #CHROMATOGRAPHY CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:COLUMN_PRESSURE 900-3000 psi CH:COLUMN_TEMPERATURE 40 CH:FLOW_GRADIENT 0-12.5 min, 80-30% B; 12.5-15 min, 30% B; 15-15.2 min, 30-80% B; 15.2-22.5 min, CH:FLOW_GRADIENT 80% B CH:FLOW_RATE 0-20 min, 0.2 ml/min; 20-21 min 0.2-0.3 ml/min; 21-22 min, 0.3 ml/min; 22-22.1 CH:FLOW_RATE min, 0.2 ml/min; 22.1-22.5 min, 0.2 ml/min CH:INJECTION_TEMPERATURE 4 CH:SAMPLE_INJECTION 1-5 ul CH:SOLVENT_A 100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate CH:SOLVENT_B 100% Acetonitrile CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:LABORATORY_NAME Schug's Lab AN:ANALYSIS_TYPE MS AN:ACQUISITION_DATE 03/02/2023 AN:SOFTWARE_VERSION SCIEX Analyst 1.7.3 AN:OPERATOR_NAME Dzmitry Mukha, Ph.D. AN:DETECTOR_TYPE High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier) AN:DATA_FORMAT .WIFF #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:MS_COMMENTS Data were analyzed with SCIEX Multiquant 3.0.3. MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 500 °C MS:CAPILLARY_VOLTAGE -4500 MS:DRY_GAS_FLOW 70 MS:DRY_GAS_TEMP 500 °C MS:ION_SOURCE_TEMPERATURE 500 °C MS:ION_SPRAY_VOLTAGE -4500 MS:MASS_ACCURACY UNIT MS:SOURCE_TEMPERATURE 500 °C MS:SPRAY_VOLTAGE -4500 MS:DESOLVATION_GAS_FLOW 70 MS:DESOLVATION_TEMPERATURE 500 °C #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts per second (cps) MS_METABOLITE_DATA_START Samples 04 BT-474 Rotenone 0.05 uM cells 12 BT-474 Rotenone 0.05 uM cells 20 BT-474 Rotenone 0.05 uM cells 05 BT-474 Rotenone 0.1 uM cells 13 BT-474 Rotenone 0.1 uM cells 21 BT-474 Rotenone 0.1 uM cells 06 BT-474 Rotenone 1 uM cells 14 BT-474 Rotenone 1 uM cells 22 BT-474 Rotenone 1 uM cells 09 BT-474 Rotenone 20 uM cells 17 BT-474 Rotenone 20 uM cells 25 BT-474 Rotenone 20 uM cells 07 BT-474 Rotenone 2 uM cells 15 BT-474 Rotenone 2 uM cells 23 BT-474 Rotenone 2 uM cells 10 BT-474 Rotenone 40 uM cells 18 BT-474 Rotenone 40 uM cells 26 BT-474 Rotenone 40 uM cells 08 BT-474 Rotenone 5 uM cells 16 BT-474 Rotenone 5 uM cells 24 BT-474 Rotenone 5 uM cells 03 BT-474 Rotenone 0 uM cells 11 BT-474 Rotenone 0 uM cells 19 BT-474 Rotenone 0 uM cells 28 BT-474 Rotenone 0.05 uM med 37 BT-474 Rotenone 0.05 uM med 46 BT-474 Rotenone 0.05 uM med 29 BT-474 Rotenone 0.1 uM med 38 BT-474 Rotenone 0.1 uM med 47 BT-474 Rotenone 0.1 uM med 30 BT-474 Rotenone 1 uM med 39 BT-474 Rotenone 1 uM med 48 BT-474 Rotenone 1 uM med 34 BT-474 Rotenone 20 uM med 43 BT-474 Rotenone 20 uM med 52 BT-474 Rotenone 20 uM med 32 BT-474 Rotenone 2 uM med 41 BT-474 Rotenone 2 uM med 50 BT-474 Rotenone 2 uM med 35 BT-474 Rotenone 40 uM med 44 BT-474 Rotenone 40 uM med 53 BT-474 Rotenone 40 uM med 33 BT-474 Rotenone 5 uM med 42 BT-474 Rotenone 5 uM med 51 BT-474 Rotenone 5 uM med 27 BT-474 Rotenone 0 uM med 36 BT-474 Rotenone 0 uM med 45 BT-474 Rotenone 0 uM med 01 Blank 55 Blank 31 Bottle medium 40 Bottle medium 49 Bottle medium 02 DMEM/F12 no adds 54 DMEM/F12 no adds Factors Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.05 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.05 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.05 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:2 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:2 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:2 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.05 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.05 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.05 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:2 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:2 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:2 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA aCD 101 661.2294 171.5746 124.7963 140.6796 aCD 161 8718.9473 171.3297 171.6377 169.2697 356.3567 165.0152 485.7862 710.2795 175.7465 351.5394 158.6309 361.2012 540.7452 547.7079 537.2846 524.9769 177.2368 519.8886 724.7029 170.4787 339.6259 351.4768 313.6107 597.1436 462.7469 142.5709 431.8064 280.8259 159.5148 434.0980 153.8944 164.4741 308.4610 495.7986 284.0374 150.2178 154.4172 297.7693 148.0574 285.0319 687.3946 152.8518 303.9609 665.9271 418.8478 316.8579 436.3328 453.5507 276.5681 745.7299 298.7339 Acetic PAR 4775058.3770 4602884.8970 3943895.0270 3141697.7700 2668936.1100 3738306.0450 3433462.1040 3534209.0400 2816776.1490 5379867.4490 5702473.4670 628309.1174 4134309.8970 6851920.5360 3494773.7610 3181631.3670 4389436.6790 4344654.0220 4987195.5160 3849522.0980 4043619.7510 529441.1039 52075.8827 4206977.2640 2380551.7680 3891120.2160 2175856.5990 2727433.5780 2625481.0120 2047689.3690 2179909.4230 2863751.1190 2897253.9900 2639621.8520 2703460.4500 2503050.7290 1785986.5110 3284183.1190 2088210.0770 1719737.3470 2144478.9560 1579676.8470 742711.2339 849207.9976 688055.7913 840472.1151 1577614.1510 1012542.1900 443381.9472 387485.1428 1347608.3790 1424157.9690 900009.4516 3225780.2580 3634042.3120 Acetyl-CoA 303 4379943.1310 3696963.2260 4062500.6520 3878894.0600 3601017.7480 4774206.2600 2857184.8530 2644942.7810 2760368.5110 2932029.3100 2948853.5460 3062673.1880 3227409.6770 3019055.7760 3147913.3210 2838736.8940 2924233.5100 3131436.5400 3140976.3570 2790009.0360 3349701.7110 4153399.2780 4339557.2610 4559072.7820 1127.1708 468.0141 385.5822 1010.7902 299.2212 86.4457 548.2197 460.8677 535.4192 77.7434 372.6750 1249.2873 302.3449 234.7662 468.2371 1158.8673 459.9832 84.6656 223.9296 322.0423 193.8411 1642.0972 223.9111 235.2538 136.8586 144.2941 309.8134 432.3469 72.0600 76.0066 154.4183 Acetyl-CoA 408 1105021.9400 973491.5807 1077505.6820 1024457.1850 940042.6919 1186909.2030 780213.0639 667290.4746 697373.9429 716257.5592 680048.5033 704044.1204 811271.2525 729093.2326 782039.5732 653212.1429 745045.2610 742066.1380 792725.8346 724034.2096 817787.9366 1289829.4610 1118964.4370 1133053.9480 76.2347 89.4016 260.2396 227.7078 168.4891 153.8471 72.8137 149.4051 225.1256 179.1030 81.5709 75.6158 135.4622 69.7941 81.0106 328.2330 148.4542 80.8689 72.2305 78.6837 152.7498 234.7906 74.6329 Acetyl-CoA 428 594981.2761 484070.1302 599966.7292 537294.3586 500703.7811 654087.1630 395638.9188 364952.0371 382754.0659 380310.2293 391145.9654 446471.1653 443345.7148 377206.8616 440986.4533 389462.0811 410793.5513 450996.7094 428862.8415 397094.0616 491978.2191 604052.2652 614607.2968 630556.7861 80.3063 72.0418 234.4617 154.6265 79.5709 87.0493 84.3614 172.9304 Acetyl-CoA 461 839534.8964 686826.0593 827455.6907 779175.0531 712090.4220 902821.5503 560031.9914 497929.0223 533780.3326 489987.8527 510171.7136 516399.3154 619984.4513 566607.4306 623122.7406 491808.2035 557792.3003 571015.7223 558913.8197 573030.4298 632870.8622 1008493.8980 868844.3742 861782.2116 89.1024 76.2347 89.4016 74.9358 155.2118 157.7564 173.7614 295.6720 78.8783 267.8380 85.6621 177.2513 287.4393 72.3655 70.2049 246.1749 76.0071 388.5174 72.2305 69.1806 78.7739 74.1279 153.4619 74.7349 162.4005 Acetyl-CoA 79 2690326.1920 2364661.7570 2865082.9740 2574447.1120 2462621.3980 3013998.8480 1848513.2700 1643031.2000 1748214.0860 1741955.0640 1723880.9310 1728187.5490 2015350.1270 1927757.4940 1939214.9980 1690355.7140 1788959.4730 1962902.8380 1915505.7290 1795480.3310 1963861.0490 3372178.1670 2941229.3390 2857517.5940 3377.3769 825.1126 981.6878 2740.8793 714.4279 657.7101 898.8954 1181.1847 473.2809 974.5315 1146.1110 769.8077 2438.0591 1120.1597 976.3448 1167.1489 2143.0547 1218.2402 1781.2397 1025.1774 1879.1526 1124.4912 898.0381 1312.7493 962.4526 949.5081 1764.5546 1197.8551 1889.7665 503.6345 877.8882 Acyl-L-carnitine (18:2) 85 Adenosylcobalamin 147 820.1672 861.2796 767.7994 1096.9258 802.4232 595.2705 492.1383 840.7277 1237.1730 1191.3146 1190.5584 2138.0243 1050.3458 1524.0176 1023.3097 1353.8019 956.2547 1488.7082 1086.6257 833.3771 3067.8188 5086.0800 1490.4772 4101.8452 432.0129 285.4236 73.7411 143.1734 291.3047 185.0613 229.9239 154.9037 144.9862 218.5684 223.1373 230.6912 454.9921 295.4348 295.4869 245.9227 117.9115 72.1012 83.5263 276.4625 249.2370 226.2289 226.3863 422.2148 104.1279 124.9479 475.5265 202.9036 283.3067 172.7203 224.3774 Adenosylcobalamin 341 233.4508 201.6054 144.6102 67.9074 74.9188 66.4766 80.0701 206.7375 79.8854 436.3641 133.1769 143.0507 80.0279 Alanine NEG PAR 50706430.5400 51168114.5500 52559384.6700 50283141.3800 46053621.2700 54250219.3400 47297895.5400 41539257.4700 45306172.8300 49892953.0100 67701812.2800 50531679.3400 53261559.0300 50098375.0000 51746170.0500 54754636.6500 51929080.0700 52692747.1600 51351352.6000 49403589.9600 52766455.1700 54996482.7900 52200642.2200 51266599.5900 4048693.0930 4285469.9680 4145373.8270 4119270.5590 3948098.9230 4199797.2480 3705621.1120 3953488.9460 4180468.5970 4390524.7350 4552816.9090 4321355.3690 3875803.8610 4098664.0650 4033920.7110 4271119.0190 4073841.6510 3838577.3140 10337.6350 7617.0240 941.4685 3664009.7410 3835224.6370 3507395.2710 769.9057 2489.4848 308483.0656 303956.4419 211987.0215 1264436.9860 1157736.9730 Alanine PARENT POS 124725208.9000 124901309.7000 125513455.7000 128062847.9000 120998890.3000 129234513.5000 128008166.9000 119373528.3000 122946123.4000 133031598.0000 143555673.2000 132181042.2000 132239094.8000 123767394.5000 127798029.8000 136392038.8000 132263276.6000 131486457.5000 131769176.2000 126019962.9000 129994223.2000 127547426.1000 125373418.7000 123912339.9000 33268407.3500 37093990.9400 36844580.5300 33637517.5800 34192849.6100 35810312.8100 30901965.2700 33034831.9300 35330967.3600 34904101.2200 37954056.5800 36618087.5200 29626081.7900 34913702.7100 34840025.6000 36816363.9100 34002659.8700 32849979.4600 233483.4283 368008.1211 210275.8465 31015746.6800 33083491.6100 32980411.9500 244901.1738 94104.2282 830230.5770 914590.1625 1013106.6620 9801007.7570 8571217.6090 Arginine 131 55478394.1500 59826786.4400 65989002.8200 63286885.4000 66587709.7100 72107597.0200 81037927.0900 75786168.6700 81322907.3300 92570111.3700 130101356.6000 96069827.7100 85487296.5000 79736798.4700 80546214.9200 104757091.9000 93728162.4900 99882120.2100 85137317.1700 81829503.5300 85240342.4700 35825974.5300 38808329.9100 41570427.9600 80151086.3900 84998237.8900 83614337.3600 84256286.5500 82472636.1000 85793727.1600 82006840.1200 81521445.5500 83514872.7000 89048611.5900 87189332.5400 82111946.8700 81547037.0800 83576480.8900 82779745.3800 81571156.4800 83321522.1700 83993350.6600 193766.2294 186330.9253 202032.8709 77506608.5500 82383276.3900 80209736.0200 40549.0777 162504.9553 92205671.2600 87551872.8100 88256173.0700 59072377.0400 56917812.6400 Arginine 156 3480071.6600 3756402.9740 4150228.2260 3955202.2050 4148279.4560 4571274.5960 5185329.1640 4824002.1370 5239933.9380 5980343.6850 8859773.7890 6281523.3220 5549485.3150 5042677.8350 5197245.9220 6891233.3230 6101481.1750 6608121.9660 5495211.9850 5241617.6920 5537340.4180 2181285.2690 2382463.4340 2546349.8310 5096257.3510 5511638.3650 5390686.5310 5405324.5580 5280848.5770 5518164.9150 5262990.2810 5284671.7760 5379197.5330 5753802.1070 5574368.4600 5324005.2990 5340077.0220 5359947.5010 5327709.6000 5254233.6410 5385972.1850 5419120.1570 11849.3470 12914.0306 14593.6380 4971543.9440 5324395.8220 5144455.1040 3430.3370 10601.0086 6042792.4960 5600133.5420 5746426.2480 3733065.7160 3537903.6260 Ascorbic acid 157 232009.6657 278885.9144 296441.8915 245261.8212 235221.1141 264916.4519 212817.9750 205777.3821 261044.8441 260853.4937 336065.3075 300754.8971 269041.5782 251364.4623 258790.6413 314055.0307 301546.1538 274310.6552 247183.4604 249110.2255 280151.5882 315607.0925 354778.3443 363128.6676 25454.0923 14388.1814 37644.4445 47667.0946 20201.0546 9250.4481 11643.5132 18533.3401 12539.8583 38357.4309 35182.3995 14597.8240 37756.1625 43609.3717 35576.1186 16483.0026 23034.5976 13400.1809 32277.2581 31045.2208 19830.8664 16835.4039 26963.3913 36835.4699 24681.1176 24369.9563 25750.6454 28113.0106 25868.6747 52138.5520 83394.3814 Ascorbic acid 79 1394.1192 9892.5765 12990.2131 4772.5515 9406.9303 10410.0356 9803.1339 27030.5798 16072.0444 12964.0744 14506.9616 6995.5935 8495.7379 22977.8430 12244.5800 19668.7529 8458.9164 5405.9713 11781.9979 7058.8898 8362.6131 12140.1238 14187.8579 5084.8684 11285.1144 28201.4367 17905.2777 27050.8616 20390.7948 8712.5135 7069.5090 19169.4189 9491.3308 12343.1092 8458.0750 10189.2059 6775.4790 17300.3295 Asparagine 113 13459127.3900 13082141.4500 14858696.3200 15213876.5100 13713318.2300 15447263.4300 17203402.4800 15778277.0500 16870243.9500 23011006.1700 35513595.6700 27557684.3400 18936578.8400 18838326.1200 16879807.8100 28214663.7100 22436914.1200 23337296.0700 18956656.2500 18147141.0800 20753640.5100 29840967.6100 30303629.3800 31280414.9400 10923007.2800 12311844.0500 11498250.1700 11509989.8200 11600740.3900 11558056.6900 11138883.0100 11339760.2400 11100765.1500 12494066.1400 12165784.3500 11729124.4900 11383853.4300 11851109.7800 11251085.2000 11150641.4900 11281364.8900 11405215.0600 3439.1601 5050.5397 5024.7017 9284222.6820 10754101.7400 10496194.8600 4704.8925 3022.1975 12718102.0700 11762208.9700 12325116.4400 2126212.8580 2011701.1160 Asparagine 87 14426597.6700 14726704.5300 15697856.5300 15430197.8100 14865518.9500 16834463.4300 18428682.7000 17071281.7200 18144810.9900 22763616.8100 33607516.5400 25986395.8200 19912822.4200 19696082.6200 18116516.3300 28087668.5600 22547274.3800 24007539.9900 19498118.3200 18632291.2000 21377263.3100 25876993.9600 26077456.9100 26636166.9700 13672872.6800 14811446.1800 14380355.1700 14029386.4500 14011143.3700 14494601.9000 13971632.1500 13701293.6800 13727730.3100 14094181.0700 14199361.7500 13535314.5500 13642931.0900 14015489.7500 13398085.4000 14303240.4500 14208652.3800 13720072.7100 2760.5078 4437.7528 667.3968 12590013.8700 13738885.0900 13155032.5900 6887.7835 638.8290 14681173.9700 14053331.0000 14134394.2000 1957867.1400 1791547.9800 Aspartic 115 5711141.5860 5411891.5130 6114985.7370 6025165.2590 6552436.0470 7420130.8020 7882551.3240 8245122.0320 8555488.7020 10398208.7300 13474765.8100 11198014.7300 8298210.7990 8503579.2930 9762892.5610 11772430.9200 11332901.2000 11297926.0500 8691226.2370 9365866.6730 9608034.7610 19748117.9700 19114889.0600 20030876.1300 10960154.1500 10832970.8600 9769038.8180 10866242.4500 10300276.2800 10246038.0300 10195266.5400 10530765.7100 10538573.3900 11320962.7100 11737318.9800 10562431.9600 10546128.0900 11277500.4100 10074783.5300 10718431.1200 10926575.6800 10219139.5900 1715.1926 1170.0628 1050.7144 10402153.6200 10753798.9000 10242805.2300 5144.5725 1115.6416 11604138.8400 10858613.1400 10106796.0900 4006586.6960 3855926.0610 Aspartic 88 21079219.3900 20812030.6100 23249714.3700 23280728.0600 26904362.2800 28397538.4900 31849537.6000 32577420.9500 35016120.0000 39474694.6800 47638199.2800 43630951.3600 31137151.1900 34084522.6300 38038543.0000 44020099.0800 41888978.1000 42420534.6100 35269933.3600 36093338.8800 35525259.3000 71442042.9700 69408744.2700 71320662.7700 42395984.7100 43774024.7900 40341371.0000 41092630.3500 38640320.5100 40985246.7600 39245514.1600 39878889.1800 37535943.8800 44401905.0800 45701349.2300 40902844.3700 40704291.1900 43387460.4700 40705615.1100 43471577.6900 42405118.4400 40447736.5500 5493.5776 6123.5327 3974.2875 38793202.6400 43221049.7500 37532059.7000 28802.9131 8912.1066 42966928.3700 41766378.0900 37788701.7800 17487313.6000 15619924.9100 Biotin 227 8731563.4660 9088808.0360 10014498.3600 8827317.2690 8599712.5010 9249404.4430 8594792.0000 8232002.8210 9073226.1410 13316962.9400 16379041.6300 14239317.9400 7861434.5290 9000058.7210 9507901.8270 14638700.9700 12893674.2400 12443486.0100 9109644.0980 9339614.9290 10214125.7300 10188810.1500 10516736.8200 9920640.0270 5661504.8250 5949597.3580 6198780.8740 5969644.1720 5654186.0120 5604267.2930 5913840.5170 5831889.8310 5727110.7470 5889752.2640 6063321.9560 5690915.6840 5695464.8070 5820075.4510 5379945.8970 5630454.7000 5525397.1500 5228626.7770 7595.0960 13252.4815 21195.9655 5691723.8530 5931785.1020 5732182.1280 56172.4355 43941.0975 6665428.1260 6321575.6410 6189126.1610 181709.2085 135389.6620 Butyric PAR 6608318.3140 7136018.3280 6828763.8490 5822272.6340 5999530.2650 6217219.5280 4629618.1280 4724143.3300 4718578.5860 4445842.8330 4838335.6920 4258120.4870 5122034.7740 5120493.9900 4844340.5050 4463608.2130 4296858.1560 4578340.9490 4839520.3450 4815250.1740 4861611.0140 7774673.6400 7348051.9360 7316660.9590 1641407.2100 1750286.9530 1637075.0880 1568543.9460 1464113.9920 1565650.1020 1314657.7780 1394415.1750 1367257.7860 1319647.9710 1374646.9990 1215023.3680 1240988.0350 1293244.2140 1293333.3360 897494.1990 843403.1855 603284.4551 59261.7429 58696.1052 66330.0321 1597891.6990 1757830.6170 1538002.5730 421338.4940 385363.9581 104096.8081 63883.2523 57224.9911 3250132.6500 3014105.4720 Butyryl-CoA 408 223458.4001 189848.2226 221679.7197 199152.5101 184361.9743 205274.9484 118558.9656 104831.2997 113744.2172 112358.4766 74639.4033 111831.5863 122352.0862 104083.0190 118863.3865 104144.7563 116054.5193 112032.7780 115772.7895 121834.0499 122657.1216 309490.4349 260431.7281 245522.3698 157.2489 57.3607 108.5741 138.7111 166.6282 164.4853 474.5514 276.8728 237.7793 274.5455 327.6617 332.5464 138.1863 190.0719 394.5185 229.8951 591.5075 130.2637 65.9273 87.2293 52.6782 102.4973 131.4119 216.3703 87.8526 271.1801 51.8850 204.2485 52.6886 109.5313 Butyryl-CoA 79 569883.6791 470850.6798 572344.3166 459868.4123 449886.8399 516983.6765 269020.4597 259387.7017 281268.2978 271570.3468 216092.5797 266055.3009 296716.2766 282329.6408 315240.6494 249610.0135 295248.1517 306750.6036 305003.3135 305944.0413 295442.3336 793334.5712 640534.8039 593670.5531 1785.6476 987.9606 1019.1046 1031.8439 1280.2287 668.8313 1254.4186 1032.7203 466.7563 1036.6934 683.0177 1574.2531 1394.4619 780.9118 984.6735 421.7768 1164.8215 804.9463 589.5443 567.5004 434.3282 1709.4231 531.6289 1102.2870 316.2942 458.0003 568.8066 722.2138 987.8677 523.8807 1432.2145 C75 209 12339.3917 25803.9207 23645.4374 16553.3544 11806.6697 26347.4955 22834.4021 15317.2334 16730.7252 19620.4777 14635.9929 15769.5249 13042.1535 10008.0200 17094.3941 19699.2068 17725.2235 22248.8195 16433.6682 15054.4086 17309.4853 10709.6816 13357.8500 28093.5224 4618.4687 4114.2357 6769.7834 2921.4319 4142.4084 6137.4066 2130.9475 6871.1869 3763.1322 5470.2773 7814.6981 1687.7612 3696.1326 4492.8576 2354.3999 4017.3129 3466.0323 3961.2161 3430.6952 2050.8924 4112.0927 2380.8417 5438.0632 3429.6202 2697.1976 7532.3429 3824.1282 3886.5734 3027.6211 6249.7751 11513.0318 Cerulenin 207 459093.6629 282355.0329 403751.1106 174414.0771 125873.3111 215091.3790 167548.5404 91395.0893 183428.0326 148330.8183 57233.6618 127209.1280 579035.3969 146499.7190 178611.7343 249529.1038 201843.6928 111596.8081 195761.7411 123694.8220 147921.4570 562947.9198 241369.2195 258057.5974 44855.1289 45711.4156 41812.8517 51405.4530 36068.4145 56244.9789 39150.3453 71077.1832 45357.5725 73307.6497 54837.7796 106418.9987 51718.8009 44642.5635 117061.5440 31976.2462 62986.5656 66697.8845 66857.6906 119199.2134 137688.5508 80890.0135 86515.9128 63034.7031 76890.3853 90926.9487 68112.6278 80790.5464 83707.7353 968226.5840 909837.6456 Cerulenin 89 4575720.7850 2853101.1660 4154823.9470 1575077.7950 1060095.6820 1847064.2310 1731537.8060 946087.3948 2021929.8990 1702130.7450 779361.2580 1526747.6970 6102064.7960 1244070.2690 1822245.0270 2698441.4460 2173577.6830 1117660.7900 1826661.5890 1229222.5520 1623079.8990 5957510.4830 2495779.3090 2680745.8620 372235.3848 263513.2683 209162.3824 447943.8923 247892.7091 495245.8802 241251.2794 672748.4043 325045.5362 461826.7639 402577.7220 926530.4107 430343.5891 309003.8242 1032208.5510 253109.0172 515074.0654 573876.9374 560615.3878 830357.2304 1065939.0710 699962.3596 740432.7275 525559.1898 172039.7819 157478.1199 461547.0019 552230.8370 566312.3432 90375.2627 91381.4557 Choline 60 96338.4264 25528.4635 59630.3158 41627.5080 35459.6915 115419.7689 7891.0337 7079.3236 24602.7022 34301.8970 116836.9373 19984176.0100 16681.1733 4089.2605 5397.9319 29306.7339 3837.9472 3588.8450 6915.4450 14423760.2100 Citric 111 50113365.4600 60837933.7800 55680169.5800 18752131.1900 43000130.0100 38749513.8400 27378899.0500 27196789.9300 13980889.8400 24475333.4800 37259850.7400 25090160.0800 27178886.5200 14613542.4000 25496661.4000 25862902.8600 26331515.1200 25453209.0500 25044887.1500 13845042.2100 25003414.7800 259449111.6000 3092133.4030 1483276.0870 2776375.5470 1029409.0730 1332297.4250 1304498.8210 6715.8752 2749.0904 4205.7643 5523212.9870 2034743.1780 3655.9078 7348.4523 10804.5973 4603.7863 Citric 173 4558078.0860 5636533.4150 5158303.3690 3390238.6470 3883870.7000 3607660.3980 2579916.9550 2585114.2670 2602391.3000 2352738.6370 3402645.8290 2426297.2290 2614199.9610 2451641.7610 2407746.8920 2269553.1480 2543130.5200 2439932.3960 2387712.9330 2507743.8740 2452642.0310 24211477.9100 328823.5618 213875.6534 144029.9385 329138.4346 158780.3892 177303.7149 306475.2774 171487.9402 154914.3315 149422.1106 115756.2635 23621.5043 159788.7400 88244.7640 133479.7540 178168.9940 129150.5542 158019.0254 631.8386 21743.3054 59495.5690 578096.8397 267171.1927 230074.7966 5173.4069 235019.9150 144812.7293 156055.5926 23082.4729 53379.2905 Citrulline 113 26939.1261 23298.7683 31182.0844 31971.4107 29899.9476 40761.7907 47159.8072 46846.4510 42956.7149 49979.9854 68187.5650 53450.5878 45426.4617 48342.1832 44215.9435 51366.5891 46916.1363 48205.9178 50233.4495 50200.0853 52122.2938 18999.7012 14627.4544 15491.6246 38656.8328 45447.4045 43343.3985 40390.1735 51609.6079 42198.2264 46741.5639 43034.9333 42441.8138 46500.6121 50013.1266 42568.0621 48207.0853 38496.4125 43210.6561 36906.7381 33974.0597 34884.3015 1377.7849 827.6741 1033.3242 44214.1174 35381.9915 40147.5296 1045.4999 1844.5619 15654.6366 14649.5858 12870.8578 2133.1364 3778.4143 Citrulline 131 236987.0844 209249.4724 269086.6339 242079.3301 230154.1131 266192.5577 318763.7566 306658.3594 306997.0699 403091.2948 632749.7247 489958.0740 357728.3468 322594.1347 343443.7551 535243.7388 418487.2643 442917.6182 344474.4795 353538.3940 416372.9171 207583.2530 197961.7775 201713.5601 217462.5301 256150.5406 229153.8715 235391.9933 229705.9447 238703.6324 226417.8663 246282.0909 235886.7959 277696.1973 264303.3517 287309.2159 285337.8194 222984.9442 220166.0961 217478.1171 209271.1288 188689.6273 4128.0922 4683.2528 3247.3683 215430.8301 217585.9189 207665.0257 3901.3568 3799.2852 85253.1735 76931.7371 76267.3587 18934.9841 15033.7852 Citrulline 70 908293.7879 777101.6905 1008759.8800 1043235.0680 1007046.4150 1090113.5300 1424114.4450 1362833.9790 1380797.3140 1532747.4990 2016918.5780 1577279.1190 1478435.2310 1376784.0030 1380733.4420 1685087.8410 1471268.7160 1513386.7560 1559355.4760 1498887.1360 1619846.6450 479442.7422 462991.9207 455350.1704 1220235.1700 1368634.5320 1262098.9490 1329073.2930 1284869.6910 1265260.9030 1358062.0360 1589053.7880 1341545.0950 1304321.9620 1300512.6450 1395893.4690 1458871.0220 1223585.5110 1307698.0350 1217861.5120 1159282.7490 1207192.4880 18464.6674 19879.7974 10022.4003 1376340.7170 1275500.2310 1288921.4110 11306.9759 12348.8890 463822.7558 487401.1813 470049.8763 87184.3948 114744.2866 Coenzyme A 408 989330.2613 848498.4716 905218.5012 973373.7664 1117195.0620 1171442.2900 873049.3797 1008941.6150 954856.0444 1088839.3930 701503.3728 936266.4866 1025072.2040 1040696.9010 1066816.8330 931523.4587 1204686.8170 1147051.7590 1091831.7590 1146874.5820 1072800.6940 1273120.0420 1143497.8190 1026446.4900 3334.1600 530.4547 514.5551 2928.7131 335.5836 507.1488 1079.0413 205.0832 434.1424 208.2890 429.6943 213.5091 965.0414 329.8277 221.3694 316.4758 222.3821 508.0240 506.7508 99.6995 178.8515 3391.8422 528.4754 331.7082 188.0547 95.6113 954.7180 613.8356 431.9519 105.5444 Coenzyme A 79 2741233.3380 2389141.6670 2557865.0800 2927838.3360 3102060.4250 3256486.6420 2422574.2490 2682137.9540 2545296.9470 3038735.5910 1941748.4640 2660938.9640 2764715.3420 2752732.9670 2945890.2490 2562690.9240 3336487.3110 3129097.5530 2983735.2780 3184996.4060 3079853.7280 3505929.6480 3062879.0150 2786723.0230 5226.6197 2758.3248 2131.9792 3401.2404 1817.1732 3993.0488 3866.1525 3401.9843 2004.2807 2310.5796 1828.4356 1545.1778 2252.4704 2507.1234 1790.7240 2354.5319 1726.0915 2771.0001 1467.3748 3067.9217 1048.2034 13896.9734 3662.9489 2364.6600 371.7000 1445.6250 3178.6393 2411.1328 1385.1520 626.9251 1902.1121 Cyanocobalamin 147 8101.1286 13378.6678 8435.2232 16733.6940 19829.8789 11175.8660 12128.1389 16424.8492 27033.9382 16870.9781 13286.2130 8617.9215 10685.7659 8088.3757 11051.6137 12246.3620 25531.4107 21374.9431 18581.7676 17078.2648 9080.4833 16814.6540 14477.6539 17650.3938 54299.2813 86559.4440 74937.0207 68654.3183 113250.8471 73011.6283 65417.4457 64309.6510 113926.8626 78971.5619 85891.7136 110658.8040 54900.1986 85980.0003 46842.3388 40976.4840 105855.6530 115305.8545 133.2917 276.5814 45.9930 109041.7085 109428.0837 53650.6440 70.5525 277.0141 23330.1094 10924.1776 19096.2561 1362440.9490 2116121.3890 Cyanocobalamin 457 1290.9040 1447.3342 1598.6510 1698.2633 2249.3362 1641.7612 2287.3182 3177.1245 1828.3379 1866.5011 1895.4814 1453.4679 1380.5799 1355.1817 1344.7787 1008.0878 1535.0695 1495.8669 2015.6522 1558.6718 1773.4276 1249.9828 1356.9093 1278.5339 8713.3500 8022.3577 12714.6591 9780.2304 3852.5562 13098.4827 5416.0023 15131.6775 14051.6303 5646.9813 7575.8947 10368.3067 6355.2174 3887.5740 6226.3667 3849.8437 7158.1934 4080.1602 5947.5851 10258.9015 5149.6873 1238.5177 2275.3631 2440.9932 139422.0806 223849.7728 Cysteine 76 300415.9745 200775.9705 274955.6932 187595.7040 258094.4179 353400.4703 242120.6546 228053.0001 251777.4795 436814.7698 707362.6960 628833.9755 309752.3097 291127.0293 493648.9266 494170.7968 417490.8994 621763.6997 377130.2236 338847.0497 421216.9157 358587.7582 418351.8581 403600.4425 149544.3849 124293.8266 95541.9830 134766.0078 129815.6642 112256.5671 127056.9771 110243.5434 109754.5095 136667.2791 122444.6814 101065.1432 119263.8155 119394.6629 99415.5787 143573.7443 123938.3462 118619.8060 5490.7980 6272.8131 8281.5815 125662.3703 115173.5178 108188.6993 3835.2399 5407.4151 146142.3333 112259.4023 113614.3707 243494.9643 248225.2728 Cysteine PARENT 251689.8888 424356.0182 277498.0142 235346.7205 335740.1319 281051.0033 238350.2618 230360.1690 291922.5239 218256.7472 254024.9700 379691.6724 234124.3976 230393.0712 283323.8669 276907.1837 313320.9551 378468.0158 216570.5050 336329.8797 304410.1539 287094.6315 377193.3513 303115.9650 84338.7193 2708.4201 13012.4081 126836.6436 11803.5591 135950.9719 130819.5107 148077.9327 6453.7862 207330.1332 13246.9718 17281.9284 150260.5637 55997.1635 28811.6739 182924.1414 9119.2914 232400.2665 18087.2576 1834.8589 2493.7750 157478.1157 271264.6769 159031.0323 7739.4969 3782.7822 15792.1506 32085.7912 208517.9862 501919.8470 399193.0148 Cysteine PARENT POS 948742.0341 451978.1866 120878.1669 77585.6995 55043.3470 878361.1472 423237.1957 23462.5206 674314.9403 1215966.1380 2140112.2520 1985563.4160 794134.8338 755522.4400 1161378.5510 1471411.6700 1321641.2160 1851310.4980 950015.3186 803384.1865 1359597.2580 1021919.3250 776711.7473 871118.7102 606650.1207 459681.1482 478609.9598 681399.9763 466342.4580 407527.1800 607866.6514 126490.9901 693535.2915 686992.4188 571594.0770 293771.4652 177813.6584 521193.2574 447456.5147 696375.7367 477262.9459 450835.4185 8445.6131 5688.0825 25594.8376 530039.9461 522593.6982 473189.8284 12978.1930 22235.7568 520108.9113 763303.9523 479809.4736 1794367.7380 1425279.5260 Cystine 120 2666107.9700 5580391.9250 5021198.3210 4240993.1390 5432806.6500 3222373.6140 6102405.2540 6397268.5040 7259054.9410 4100240.1800 3971581.4490 3670715.7850 4938271.9730 4817014.0010 2313413.2470 5566156.9660 4880831.5780 2478794.7160 4109143.4400 3594902.7470 3130667.0270 1170003.3880 1147888.1670 1636948.6850 35949870.8100 37623605.6800 35543997.7400 34237350.7400 35089484.3500 37194955.2000 33251513.1400 37103179.8800 35785604.7800 36802848.3900 35966466.8000 36202808.7400 36240253.0300 34848094.8400 34932214.7000 35872134.9900 35709115.6200 35948761.0800 13433.4055 14765.2569 6280.3944 32976878.7800 35116576.5900 33166744.4400 2790.6934 12406.9735 41332349.3900 38721882.0500 37872468.6500 7337438.8150 8530060.6330 Cystine 74 776914.6139 1603787.8760 1565696.5420 1259442.6560 1675711.5420 962450.3501 1835424.4850 1923082.8600 2251305.5970 1271639.3740 1201264.4200 1108045.7690 1427114.9100 1479109.9890 726694.7036 1589171.7410 1542509.8760 721667.7527 1288454.3240 1059089.4300 934755.8453 331586.7105 358849.8806 472097.3002 10577341.2500 11336808.6100 10901302.7100 11031421.4000 10772398.8500 11006309.9200 10630912.6500 11187888.7200 11150166.5000 11469390.6100 11149634.2800 11062582.9200 10570397.7600 10682198.8600 10612319.9900 10963095.7200 10732277.8000 10728212.4200 3878.6901 4047.5622 3602.5074 9656691.8110 10663176.3900 10314868.3500 376.9643 11473.1805 12362025.9100 12514316.0700 11984608.5300 2017066.0950 2454544.7540 Doxycycline 321 211.9118 200.7439 638.8408 214.2753 847.0386 432.5810 210.0358 847.3943 214.2247 211.3705 409.0272 212.0468 213.0948 837.5009 851.6444 428.1040 212.6788 201.7930 851.0135 635.2240 202.0233 829.7405 414.0520 409.4597 401.0800 594.3125 210.9377 421.7369 203.7730 200.2920 401.2975 411.1019 834.7121 404.9285 205.6453 210.0462 611.8024 422.3701 624.3857 415.3295 410.4038 636.8909 1018.1761 FAD 408 241795.7767 209772.6359 220558.0770 193576.1469 188375.2196 225909.2187 161355.3448 136192.4997 159347.1914 162979.7504 153493.5548 177357.7152 181226.0093 176250.9681 169097.0925 174310.8587 177593.6779 186718.2108 178546.1983 163764.9833 198279.9460 359469.1701 268968.0361 272408.8789 448.8481 348.9019 280.0860 489.1898 514.0302 708.2594 756.3170 784.3051 263.2697 574.6692 300.1298 338.9410 627.6595 1272.2188 730.4038 374.8563 925.4961 262.3755 509.3066 1313.3466 722.0491 653.0141 40.6145 280.7124 211.5862 199.5375 FAD 79 3353451.7620 2917861.2130 3039157.3370 2865046.8700 2737099.4850 3190944.4650 2344316.2220 2135186.4220 2176366.7980 2486621.5670 2314534.2810 2498741.7960 2604425.1770 2522501.6240 2572991.9610 2489859.2940 2492689.7860 2672079.3350 2546228.7030 2400716.2650 2726202.5300 5140124.7700 3880237.2150 3949611.3120 8116.7837 5692.1680 2869.5083 4793.6686 5073.4348 4733.9468 5034.9299 4581.6398 8448.1018 7570.0870 6026.6634 7418.4121 7283.6343 8073.7444 7821.3044 6827.6623 6891.0836 6166.0830 4054.7574 354.5708 531.5603 5235.9576 5527.6256 4514.9253 598.4493 752.6858 5078.4160 5991.5597 4930.6681 229.5237 1421.0378 Fasnall 218 814.0656 1037.7878 820.6214 1343.1329 1218.8082 1014.8862 1629.4048 2223.4854 1436.9663 419.7775 1027.9980 1997.2962 2365.5213 817.7200 1004.4996 2764.7683 4851.1578 4156.2688 791.2618 1267.1366 960.9134 835.1192 2069.0824 2213.1964 1251.6781 1830.1274 1459.4371 2487.7049 1867.4902 2652.4591 1233.0212 1230.4284 1225.8018 820.4382 1241.6656 1834.3639 1845.2064 817.5923 1440.2909 1645.2056 1346.9946 616.0361 566.8064 784.9647 607.4788 1258.9149 734.1243 820.6656 399.0267 1400.2587 2234.7046 1043.2287 1450.6657 408.0879 827.1875 Folic 295 459268.2471 708795.4402 682228.7364 543621.6567 741985.7783 655691.6281 679481.2584 746767.4506 751239.8649 507413.8680 496876.1471 408067.9177 559341.9994 578667.1368 634655.7988 553680.9615 686831.2936 658320.0071 569981.4152 555359.3748 429387.1768 336024.5807 394398.0078 427105.1333 1650284.6050 2115783.5170 1866787.4240 1985248.1010 1783174.0710 1918020.2800 1743389.1400 1968816.5980 1827024.4340 1990959.1620 1708041.1520 1553360.7320 1719654.7130 1782180.0060 1778929.5780 1759008.6260 1624071.2540 1731112.7990 2020.4336 1524.1283 2830.7328 1951784.8640 1721671.9970 1955451.1750 3777.7651 3880.4696 1778332.1290 1567615.4170 1841149.1800 4002395.3870 3808995.7510 Folic 311 152747.8623 200285.2641 206879.5163 153321.8549 232432.5520 185885.8156 209199.7273 207817.0114 267466.7200 169647.1688 144254.2396 129672.9740 162431.5602 190810.0866 167836.9095 167398.5861 197608.2229 202798.9782 179504.7762 172086.9257 142721.7947 117600.1546 147793.1980 146473.8696 786822.5667 884541.3303 807714.6761 895023.5501 796993.6744 829541.2631 762006.0174 850901.0295 853803.3983 831198.3985 847521.1190 839865.4965 767567.3232 791159.2323 817440.0487 812161.6157 797887.1324 838073.2472 2549.8012 3251.4806 2070.9739 827456.1531 912059.2160 906474.0756 2949.0122 1951.8757 790437.0538 801598.8970 807418.7877 1928124.0590 1897104.1440 Formic PARENT 736679.5222 1063826.1120 935216.8480 1114717.0700 589447.2534 1672324.3070 757448.9916 1163558.6120 992787.4572 1188813.3640 1028957.0370 991538.3363 1713514.9210 1517647.9310 399538.9405 1823430.9260 750541.0451 1175185.8900 1257476.1920 1378338.8850 1279060.3790 2261013.7890 820078.5853 3897374.1810 941177.9433 1546278.1620 787245.0184 1135984.1180 2339896.4520 1358845.6570 718992.3864 938675.7746 617025.9095 920743.4904 1485100.5970 943135.9944 423259.4952 1322290.3010 783181.0946 933652.2873 1287092.6690 846634.6397 230525.9922 974347.4564 584298.8727 892781.4761 1495378.9780 1416432.5160 338779.9392 704601.6170 852185.6830 1339429.1060 1360785.3080 2504836.6650 2834150.9160 Fumaric 71 2525839.6810 2387181.4490 2343049.3710 2189541.3140 2414997.8310 2531957.3510 2708243.7770 3005806.0480 2968068.0070 2670296.2660 2774189.6150 2842751.6710 3332431.1240 3102934.8790 3045390.3180 2649851.8840 2504459.2360 2827595.3560 3073168.3090 3340370.8030 3358303.4140 8588849.9480 7707010.3960 8083850.2910 273257.0695 305062.1039 251022.1649 511218.6787 354798.7750 428316.4462 473320.7695 481606.7562 638550.2999 531692.3433 483070.5930 530142.6096 491248.7886 587258.6603 469374.1163 386227.5648 345219.8375 374797.9669 45647.9112 88030.7588 51064.1066 196243.3276 260938.1270 136956.8490 69920.0658 165803.8487 28530.0161 94234.5320 126169.8971 111770.2851 24700.2633 Glucose 59 8373979.4360 11816771.7000 11660676.3800 8283438.2920 13220152.3900 9897260.5100 12130939.3100 14774332.5400 15480972.8400 13985827.2700 16224077.9000 14463485.6100 10922979.2300 12545460.3500 11065015.9200 15991203.4400 15937147.4100 17073924.3900 12363861.9400 11505829.1100 10319903.4500 13787089.8400 16890330.2700 19576309.2200 47419270.0300 51755438.5700 51505179.3200 49089962.9600 52329517.7900 51084651.9100 57789965.4200 54029785.8800 53177498.2600 63935910.6900 59019145.6800 62605286.8700 58017828.2900 54827794.2500 56508299.2600 78394320.7200 81277585.9100 90354788.0400 52304.7051 21992.5377 7723.6973 105228340.7000 110126549.5000 111163941.3000 3655.8561 26795.8465 133637349.5000 130702684.3000 135620889.7000 187731160.8000 178954941.6000 Glucose 71 2939955.9170 4266993.6600 4328101.9900 2999793.8850 4766602.9200 3623420.0540 4454860.7530 5248862.5550 5623751.6030 5119414.2010 5818800.0770 5230895.1670 4049035.2340 4632016.5790 4097344.5490 5808762.7980 5799951.6580 6270761.7320 4553076.0180 4151701.3080 3722643.9300 4956599.3560 6222484.1450 6954618.1080 17536746.2400 19086016.8500 18662712.2600 17822917.8800 19096185.4300 18279502.9400 21034629.6900 19951294.5100 19497398.8900 23535516.6600 22236605.6400 23147281.3300 21465544.4500 19922638.8200 20442299.8400 29036479.5600 30382837.9600 34390926.6000 9278.3799 1002.3006 40627315.9500 43113079.1300 42953127.4700 2360.5330 53297124.4300 51617704.0600 53848625.8800 80984452.7200 75930756.4000 Glutamic acid 102 77002010.9800 70014043.0200 77327286.3700 71727488.6500 75395000.6700 84525603.7100 82264169.8300 78078600.4400 81484021.4200 105117780.1000 151222144.9000 123170972.7000 88829261.3400 88045761.1600 96117557.1500 123888517.8000 108404225.7000 113371971.2000 90521608.0000 91728404.5400 96640584.3200 155812423.1000 156296565.4000 156862735.0000 61476228.0600 64792517.9800 60538374.1300 63667637.8600 64304465.9900 60109439.4300 65209118.1600 67967807.3700 64917492.5800 72551925.8500 69063988.8500 70308643.2200 68031717.1400 64559268.1600 61881669.8600 71836165.6400 73979402.8700 74982219.0400 30434.3404 10718.2519 17893.2916 80152626.1900 81693843.8800 79099561.6600 10771.0971 19173.4407 64323149.1400 62605620.5300 62733836.5900 28316302.3100 30164491.0400 Glutamic acid 128 26981907.7700 23944216.1500 26018930.3200 25182917.8600 26893244.8400 30441983.2700 30251193.1100 27553741.4000 29473933.0900 41642004.1300 66999843.0600 50134494.9500 32702055.7800 32074870.3100 35835731.7500 51931609.7600 42461239.3800 45045610.0400 33455097.2700 32578038.4600 36737809.7800 73122346.2700 73686442.8900 72775261.0600 20407259.7800 21077375.0300 20161598.1800 21799558.2200 20676193.2400 20904005.0800 22316776.2500 22567496.7300 22746896.2500 25492964.3600 25503179.1400 23731702.7100 24628648.3800 22525469.6200 22432986.8300 25720428.2000 27306949.8000 26015401.8100 2032.4513 1537.7991 2104.8566 27888474.5700 29634620.4800 28392118.6900 4926.5104 1690.7465 22424773.2200 22050971.1200 20980246.6700 9017840.0420 8068162.6490 Glutamine 130 118717.5558 129012.5512 146873.4965 152421.9804 153660.8786 153713.2263 156434.5380 154701.4341 186745.4562 188484.4115 215895.2175 208827.7253 184019.2363 167148.0442 147610.6081 222136.2286 191217.6268 171156.4437 160434.6451 178147.4529 181050.7567 116464.8104 124033.6309 104911.0986 135752.3757 127316.5073 127564.4750 126458.1694 133952.6989 118827.3095 112529.5680 133197.3558 136820.0783 135723.1607 128596.8926 133291.7224 121298.3400 116792.0010 125605.9188 131551.6213 131217.0827 131112.6022 1643.3273 201.2276 789.0956 95119.2606 119531.3643 121295.0286 540.4446 721.6880 150472.1931 142519.5239 138391.7513 198640.8490 179683.4589 Glutamine 84 75273080.4000 78227744.7700 80931676.1600 81955008.3100 79030425.4100 85166436.1700 88227797.4800 87627133.1300 91429944.3100 96071008.6300 117549097.8000 106867731.0000 92247492.4300 89309054.3000 89009830.7400 106670235.5000 99774207.9100 98822104.9100 90921060.4800 90535174.1900 96208491.2700 65979766.7400 65724204.9700 66707216.7900 73373229.6800 75818119.4400 74800514.1600 74675666.7700 75079573.2000 73805335.0800 74130252.0400 75679401.5200 74464174.0300 75588033.7700 75882949.9800 72874972.9300 69797147.7400 74111123.0600 73871124.3900 76245763.3800 73972280.0600 77585548.2900 28627.0128 14335.5289 8943.7137 64114400.6800 69052104.7300 68610338.6000 26793.0263 28524.6201 83113269.5500 82637515.5700 82602065.4700 104692461.6000 102924018.2000 Glycine PARENT POS 31874493.2700 30025907.6400 31692786.0300 29616182.1400 27402294.3100 29231763.6500 24945657.3000 21337539.7400 23413108.4300 28617463.8800 35802545.9800 29907694.0200 25925787.0300 24453402.9700 25266207.1100 32141186.1500 27485448.8600 29012518.6100 26112758.2100 24052709.3900 27681667.7400 21353062.0800 24615339.4500 20288419.6000 4724075.6240 5220809.3450 5178680.1850 4935236.6600 4702163.9630 5574995.3580 4963777.5970 4845363.4620 5126796.8160 4948391.4780 5069806.2050 5063115.5130 4765339.6070 4573904.9850 5055915.0320 5547660.9260 5931184.4580 5557003.2730 61458.9550 105637.9500 1414411.5450 4053321.0800 4343135.2220 4313161.2790 51474.0395 50451.8075 3880318.1480 3668696.2670 4064700.6430 8232701.6290 7233705.6490 GSK2194069 344 164.5740 581.5060 161.5705 209.5353 164.5725 324.6691 166.8088 207.3824 168.4901 190.0376 332.7415 387.9945 576.0110 412.3613 185.5160 671.9605 665.1120 500.1694 400.6909 176.1871 330.6022 161.7657 623.1030 199.8038 203.3030 487.7906 207.9035 210.1894 600.9325 176.7070 422.5723 406.6390 487.2633 199.1998 631.7955 208.0852 204.4165 397.3646 364.3700 161.0040 330.6532 617.0381 413.7865 GSSG 179 75196.7790 99302.0084 120498.6670 84033.0028 77708.4381 171680.2967 82008.2658 74653.5150 91300.1122 118033.8699 191941.2817 85175.5186 82210.7244 109974.3806 296066.1311 93041.9038 131050.3318 386410.1562 91586.9090 212656.5054 96191.0723 239294.4051 147370.1538 285262.4321 817.8136 38.3515 33.8203 614.3752 82.3294 599.6504 32.9939 68.6398 54.0947 395.8511 219.9186 332.1723 138.4526 134.1586 1008.7893 171.3672 102.7204 808.0667 251.2233 313.6949 GSSG 306 973466.0509 1106921.6720 1404932.8330 854208.7550 874644.3712 1803164.8780 856396.9523 836596.5920 1045141.3910 1269600.5520 1994910.6040 955319.8372 940233.8899 1375538.0500 3076074.2030 964749.3411 1472945.7560 4096977.2030 1035008.7880 2024090.9460 1048481.9330 2684666.2370 1645792.4390 3170164.6830 9897.1248 3095.7286 1730.0105 5540.4610 1623.2984 1421.4683 2210.1177 816.1326 1900.3860 1355.3745 1414.5359 968.1526 4140.7638 4282.3659 5909.3770 1723.2512 698.6786 1651.0780 2558.1984 2347.1751 685.9763 12787.9362 3390.1406 3404.8743 654.4788 1429.1836 5873.8427 5054.9307 5537.7883 1279.0313 670.3213 HEPES 107 187716.9844 223662.5192 245704.1717 203042.0172 223068.0027 247244.4416 221198.9624 193536.1107 240437.7342 210246.5160 295931.1981 199512.4501 261405.0749 247316.1484 226867.8005 264762.0002 234076.6815 250333.3305 230599.9694 252285.2782 229471.7927 266383.6584 271365.8601 249200.5498 159714.5137 197521.3287 155929.2237 205966.4724 182342.8859 178324.9298 179087.4040 180606.0835 196404.1567 234729.6604 207774.6763 210381.3403 147986.5535 183359.7049 166798.2203 132260.4498 160203.9486 148500.6216 213.1074 441.5702 659.2014 185841.3901 190687.9351 184940.8150 1120.4468 951.0143 432.1184 1711438.9660 1659586.2360 HEPES 80 8269848.8850 9110598.7820 9522716.8360 8874569.5770 9586945.4810 9586847.6540 9116573.9070 8493566.8680 9314748.3510 9386620.9210 10352714.0300 8449121.3880 8943528.5300 9115088.9950 8973321.7950 9949428.0460 9233607.9700 9883239.6620 8658637.4950 8285968.5960 9504569.4740 10668970.5900 9920827.0240 10559045.1100 6264040.4820 7527731.8510 6704961.5490 7586947.0640 7022951.0300 7433569.4700 7155741.0640 7521413.1690 7032614.7580 8634989.7800 8536324.6740 8433177.3540 6244669.0960 6848632.3130 6706206.7400 5616424.6930 6168218.6310 6133765.8880 1115.5300 361.1918 1497.9728 7825496.5000 7420156.7070 6994339.3010 1559.9069 405.5620 1889.8049 2591.0778 2862.1536 67473965.2700 65789932.6600 Histidine 110 POS 34092174.9800 35052961.1600 38752912.8200 40593307.7600 39654063.4700 43392768.5100 48452138.8000 48568150.5000 50953480.2000 60622357.6700 77497735.2200 67617481.8200 49860770.0900 51997071.8900 51402217.2400 69528717.5700 62982691.9900 62122585.2800 50804156.4300 51055171.5000 53655100.3800 30047814.4300 30685186.8000 29712659.1700 69414407.0700 77671497.0700 73013004.1400 76848951.8800 77985421.4300 73682433.3300 74338981.7100 80153053.5400 76648484.2400 80161084.0700 79016361.6200 73879420.1900 76079302.8100 73069822.9700 73540964.3000 82386390.7500 79886315.5200 81052800.4500 29236.4062 23384.9131 36505.6796 73881483.1100 80498534.5000 80833042.2100 4696.0665 15918.5403 88390026.9600 85476675.7200 84186819.3800 111106743.8000 115713615.8000 Histidine 83 2064092.6380 2148129.7540 2303853.2500 2405881.1150 2421508.7200 2630160.9540 3009903.3990 2949270.4770 3060059.6540 3846516.8560 4858368.3800 4275389.5110 3077729.6590 3152237.4080 3108808.3740 4435766.2390 3914507.2180 3780871.1910 3109787.0490 3063374.4310 3268399.4420 1731045.9420 1849466.2710 1776027.3890 4367151.4540 4871528.4460 4746935.3310 4819664.0940 4733060.3360 4737779.9910 4946367.3700 4857419.1990 4858533.2490 4979512.1680 4965957.7570 4762316.2290 4753183.9940 4803564.2370 4652863.5290 5269106.3360 5247810.2060 5335195.5850 2024.6620 2412.0259 1048.5015 4933511.3750 5241485.9860 5687428.7700 268.8780 1993.6599 5646319.5060 5733263.4190 5602702.3780 8066232.4020 8206013.0980 HMG-CoA 408 115333.5122 99587.9261 109555.4695 89652.6856 100641.7097 121713.9055 70738.8196 57281.3690 66982.8587 66382.5719 98855.8632 65157.0297 71787.7113 66121.2209 76578.3700 74377.0423 73973.7043 71132.1546 72963.5848 68232.7824 65523.3848 183663.7846 169144.1785 137593.6730 401.4986 572.8830 165.2203 85.3038 258.7952 315.7770 162.7763 172.8804 173.7878 247.3295 231.9231 163.5035 252.0523 92.5751 85.9278 161.0718 168.2377 177.3678 83.9615 339.0257 353.5870 268.3960 423.4509 283.6034 83.7813 87.7463 168.4863 166.7122 159.0173 244.4026 HMG-CoA 426 55727.5902 49130.0872 48183.4871 44928.2682 42006.1815 53808.8854 32121.2149 26350.1945 28729.9922 27909.4274 43328.5183 29917.4654 27125.1709 31733.7521 37118.4441 33958.9515 33661.2973 38180.0080 37390.4754 32001.9536 32871.4106 86127.9553 78045.6159 67907.0740 82.9145 81.1956 83.5383 83.1624 81.5592 80.4950 163.2342 79.5144 159.7382 81.8997 Isoleucine 69 80986202.1100 76406326.8400 81817079.0300 88734482.4000 83414270.5000 93843463.3300 103742886.5000 95979966.0500 102654969.0000 118733247.6000 155163011.8000 131344340.2000 104570086.6000 105244415.9000 108083121.9000 135544897.2000 120779328.3000 123245864.3000 105349992.3000 104872258.4000 108695700.6000 71547633.6400 67354504.7500 67008678.5500 75813176.3400 78735711.7300 79319946.1000 79663181.1200 78947289.9100 81132908.0000 80110847.9900 78039639.5700 81950728.4400 84558830.0500 79904932.3400 82018611.8800 77038318.6500 79878218.2100 80076004.3900 80247435.0600 81542607.4900 80418865.8300 15872.9873 3763.6292 3834.0808 60281223.7400 66259840.2800 64356757.6600 40621.4806 11443.5258 83279277.7000 81221610.8600 81416916.0500 88866050.1900 88125807.1900 Ketoglutaric 101 3493872.7660 3906896.6030 4440705.1220 2553656.1890 2386039.4060 2471211.4480 1597018.4640 1513902.8160 1424777.9000 1728972.0300 4190447.6470 2632300.7920 1648978.3420 1693922.4970 1580985.8630 2393719.3370 1805034.1510 2117432.7480 1641157.7380 1642655.1130 1855615.4640 21484217.3100 24246967.8600 23838324.1500 1056880.2370 1035179.8600 985556.2242 1022580.7370 933182.8523 1122776.8080 914009.0346 1066229.3690 984024.8410 1098302.1890 1019100.1950 1006382.4670 1107465.6210 944019.9302 972435.8455 946654.3619 987628.7929 939178.6301 59976.9424 142884.1145 96327.1326 2381056.2180 1900670.7970 1874117.0740 35597.8277 36004.9368 226239.7984 189805.1976 156583.9722 35179.2050 50347.5584 Ketoglutaric 57 791179.1632 927493.1370 1103185.3860 569070.1073 595586.4590 650965.6293 511468.6860 483307.6987 461015.1294 509424.6566 1020837.5660 858931.5153 456830.8735 497199.1309 507151.6741 702130.2317 496462.3521 580436.5507 398522.8096 466430.9976 462249.0603 3848834.2430 4226885.7780 4246823.6350 308086.9250 353927.3920 252549.6748 361710.6856 340680.4841 284052.8672 290573.8933 319841.7191 242220.6868 235015.4381 276899.5099 320041.8980 272127.2922 393122.9815 428133.2254 246178.1319 337921.5827 248850.1234 23937.6794 70099.0456 56911.4327 801781.9509 520588.3473 485754.7928 20913.0484 43901.4872 198662.5015 88039.4948 247358.9071 39322.2298 112936.7554 Lactic 71 26652843.1800 26237204.7700 27790960.3300 27555969.1000 28160960.2000 28770602.6700 27541413.6100 25930535.2800 27778445.4000 22025648.9800 18917324.6000 19716426.6900 27880273.6600 26975294.1500 26740286.2200 21657505.5300 23155593.0800 23762200.5000 26485501.5600 25549692.0600 24961586.4300 5303559.6860 5036080.0690 5222953.9050 17036573.1800 18806337.5900 17819670.9100 18353857.0400 17461570.0000 18772239.0300 16504675.6700 17585326.3300 17576664.4400 17664760.4300 18155358.4500 16824626.8400 15828347.2500 17336807.4700 17030873.7000 13779203.7100 12856951.2400 11299589.9400 4788103.8280 5036055.7650 4698793.4530 30515.8742 4629.6569 16624.5567 4270.8487 27821.0055 Lactic 87 17306628.2100 17029430.3000 18036965.5700 17823792.6700 17826880.8500 18708649.9600 17889400.2100 16810406.9200 17878529.9300 14331500.1500 12182864.3200 12518312.0800 18137612.0500 17543368.3100 17333387.6000 13929087.7200 14710741.6300 15405611.7000 17336641.3500 16515026.1600 16387691.9100 3543390.4340 3314065.4360 3378895.3700 11225922.8300 12181428.1700 11615782.2100 11907397.0000 11456766.7200 12474577.1900 10853100.1600 11370227.0100 11515826.4900 11725024.2000 11910101.2200 10953790.9200 10397632.2300 11556984.3300 11044376.4900 8994121.6080 8164649.1390 7460306.8330 5161.5198 2831.2728 2713.3154 3148383.3240 3373599.8940 3074748.3250 81356.6878 34045.2350 30126.9848 28401.9313 42162.9646 2092.5278 1422.6859 Lauroyl-CoA 408 24267.5037 14918.2310 17284.7691 23978.2909 25073.7879 33238.3427 29078.8172 31408.6102 30209.7705 19276.8234 13649.8589 18559.1554 36426.1083 25996.8279 58160.5980 12635.1032 21744.0027 22175.2524 38003.6383 40882.2906 32149.3732 22000.8341 13474.7941 10570.6729 314.9556 319.6814 161.3462 490.5912 87.7129 263.8613 649.0055 265.2627 548.7497 620.1974 351.8169 766.8816 243.2992 161.1591 642.1019 269.1722 316.1420 352.7659 390.6499 156.2475 79.7081 264.6019 86.9585 352.6013 378.3197 243.2874 245.5713 318.7209 346.1468 395.1177 239.9625 Leucine 86 53687189.0800 47510435.8100 52585541.6000 54884319.1100 57989466.4600 59296596.6200 73074222.1800 61723461.0900 65942138.3200 79298500.1100 106760901.1000 91976205.6200 71692751.9500 66290707.7400 72620318.7900 91066815.0400 79495958.0600 89627188.2900 70700399.6600 74857571.0500 78779193.8300 42946099.1300 41171894.5100 45460635.8400 50515903.2500 56301814.1100 53580922.2700 57924297.1900 55856112.9800 54040138.3100 54661704.0700 53924941.0100 54023356.3300 55638421.0800 56162205.0500 54925958.2300 54421120.4300 53528462.1300 54670692.7900 54699750.0800 55944308.3400 56914615.7900 5348.1645 1074.0504 1220.3574 36189397.9900 40978076.2000 41748600.0000 18503.8500 1790.0700 67640471.9000 55557395.3700 56657058.9700 58005838.0800 55523086.5900 Lysine 84 25358033.2500 23371450.6900 27163898.6900 28397593.8000 27793788.1000 32429735.8500 43039097.3900 36122369.5600 38817817.5300 48102224.0200 70785908.4500 48596233.8900 47514352.7500 39353217.9900 42031319.1400 57813957.7700 46210703.2100 50956785.6800 45039648.7200 41841234.9600 43438798.4300 9477340.3780 8902116.2560 9258538.7380 33878002.6200 44355023.6100 40786136.2600 37513418.3400 39938872.5400 43461993.7800 40504056.7700 42091229.7000 42632188.8500 44777983.1300 49260217.5100 47057570.8400 41076359.9100 46008548.9300 41720238.0800 43035942.1600 44183961.6500 44997631.4900 88866.5886 73402.0787 91429.6413 24505519.8900 32120670.3500 30986277.9000 25193.0045 117795.4559 41261599.7100 38364203.2700 39166623.8900 97148301.4500 100823594.6000 Malic 115 33580135.3300 28931413.7300 33167732.4200 30223453.3400 30920383.5400 34663907.8800 35243605.4800 38788186.5900 38474317.2900 36694227.2000 37052930.6300 37507157.9500 42372606.2500 41489106.8900 40350060.1500 36557929.1300 36761584.2200 38113366.1100 42475316.5100 42871511.7600 45040321.8400 92965046.3900 89236931.3100 90447349.6500 3903100.0710 4446893.0000 3901213.9370 4921629.8130 4426181.8570 4666439.4680 6406793.8180 7398957.5320 7573540.7300 6824527.2800 7156422.9470 7219272.8790 6234971.8320 6456243.9900 6452356.1940 5159087.0880 4634213.5260 4026067.2970 167444.6703 139529.6537 167732.5103 2481406.5170 2867132.6320 2819347.4530 134131.0652 63883.9600 426453.0512 431988.1941 342044.5015 140951.5884 124043.9259 Malic 71 12580769.7600 10931872.9700 12254445.1400 11374072.1400 11588469.2000 12792078.8600 13561539.8800 14240892.6900 14799883.0900 13697890.2100 14121038.6300 14277690.8800 16394871.2700 16095529.3600 15329051.3800 13939903.5500 13357687.8400 14332055.0100 15567270.6300 16205509.9300 16909075.4700 38985187.5000 37809014.7300 37023614.2900 1441773.4980 1657526.1820 1594170.3110 1683063.8970 1647160.2600 1734745.2290 2473904.1460 2687105.0550 2818370.0220 2494263.4960 2821339.6560 2657351.3870 2421747.7500 2633290.5870 2495669.8490 2043132.5240 1754695.5520 1468572.4720 55207.8337 69415.4837 26697.1220 895298.7679 1016983.7780 951022.8663 35120.4461 21248.7554 141006.9966 146364.8840 123175.0482 45554.0206 57235.5366 Malonic 59 106901.6443 54443.2853 58599.4545 110262.6508 77317.7437 133839.1512 45862.5491 87513.9436 89419.6178 92975.5744 92216.0867 130759.3401 108482.5661 102419.1023 147077.7819 77219.6231 107124.0739 130857.4501 89987.4740 137587.5466 142468.0211 73430.6891 101134.9073 81632.6296 73625.9809 41482.3597 65191.0286 71044.5328 63705.2938 48124.4965 69982.4637 32845.4183 74411.1508 32190.2052 75728.1939 49699.9592 52139.7652 48132.2470 69432.8654 59998.3945 34054.9724 12417.1254 22676.5020 58655.0880 19221.5611 35572.5818 37592.0212 51298.8838 20561.7581 40858.3754 37181.0722 37357.5416 56375.6661 38488.6336 43664.0966 Malonyl-CoA 303 39296.5675 33493.7761 32591.4876 27732.6882 28226.0804 35119.5900 22117.4592 24780.8312 20460.8829 38415.0464 21386.3342 35235.1061 26112.9795 24855.5647 28185.7545 35246.6516 35637.4647 40791.9814 29455.7100 33389.3357 28366.4601 143509.6582 142257.9001 128790.4354 117.6921 224.5369 151.4738 123.9927 202.6294 78.5032 130.8218 74.0264 123.9678 377.4462 170.4342 119.8805 126.5978 169.2612 221.4107 112.1528 80.1965 259.9793 188.5929 88.6556 88.4236 396.1628 205.1331 133.4634 501.8378 242.3809 292.5183 291.0944 98.1991 309.7071 359.3720 Malonyl-CoA 408 26579.4402 22943.1561 24724.3497 22440.3590 21141.2857 23647.3416 15355.0533 21658.0682 20865.7572 29967.1057 16387.5983 25336.8164 21485.7974 20685.3636 23535.3777 24175.0907 27113.4241 29412.3059 24210.1521 21445.0787 22033.5012 116556.0984 96187.0688 84356.1362 328.4813 88.2523 205.4144 126.4757 192.2501 144.6066 88.1344 126.1074 80.5427 145.6843 188.6338 85.4667 112.2626 166.5593 224.6470 90.1071 224.9492 293.4111 165.1224 173.7037 210.9673 186.9931 271.8342 130.6560 229.2439 241.5462 147.7551 184.2723 150.1446 227.1311 74.5847 Malonyl-CoA 426 14490.8478 10875.5027 15756.2922 11844.9923 13437.7517 11251.2439 10145.9982 10448.5518 8713.1067 14866.4592 9308.1181 15009.5537 10937.8381 9233.5602 12372.4736 12249.5940 18138.2065 15003.5407 10943.5022 13215.2102 10378.0928 60024.9813 49950.8011 43317.5234 Malonyl-CoA 428 32023.9865 25463.9279 30602.4922 26660.0451 24930.6043 28399.7614 17794.5966 23455.2160 19988.8409 29299.8598 15397.8016 32498.6433 21322.5977 23481.0835 25206.8342 27469.5687 33563.2758 33246.0515 26473.3619 28733.3759 23771.7582 118779.2478 116816.3404 109782.8412 62.8886 38.0893 Methionine 104 92634929.7100 92324976.9800 98934900.8100 101000016.3000 97193969.2500 106323329.7000 111776020.7000 103851818.0000 110603678.7000 125459736.7000 152638880.1000 135141912.0000 109771841.5000 114225840.5000 112927112.8000 136927482.9000 126942627.1000 128727924.9000 110436033.3000 115279285.4000 120781436.2000 87174200.4400 87199521.8300 85840305.8500 70355190.1300 74648891.6200 72894060.7700 72828374.3000 73685868.7800 74247492.8100 71639340.9500 75080106.5700 72998301.9100 75140092.0200 73475559.2900 75831690.5300 70799430.6800 75165077.3800 73826117.3600 74928493.9100 76645305.9300 76607092.2700 27145.7895 19700.2920 15121.2270 61766015.8700 65184811.1000 65965476.6000 1866.0576 35263.9126 77752670.9900 74816373.9300 75142631.5600 84752149.6200 81729149.3300 Methionine 61 45813130.6800 45613657.0800 50266792.8100 51521882.4400 48044573.3800 54894789.8900 58588334.7800 52381483.0000 56346366.2000 69350197.0100 91996420.7900 76423183.3200 57734667.4200 60235329.4000 60661852.6800 78506285.1000 68753029.4000 69640212.7200 57680495.4900 59307841.2100 64851558.7400 43226023.9100 42295043.9600 42006277.8000 33240300.6400 36074835.9500 35039962.8500 34236091.9800 34899530.3000 36626738.4700 34308844.0400 36384323.4800 35710916.0000 37813025.7100 36799451.6400 36399961.8000 33602923.8400 35964454.6600 35694033.2600 36108507.3300 36677324.1900 36587528.3900 11413.8138 13901.8389 10412.5263 28600197.1300 32001144.3100 31197607.4700 120.3132 12878.0557 37170551.0300 36303168.0300 37052960.4800 41715095.4400 41185749.3700 Methotrexate 134 161.5767 159.0133 168.7590 164.8867 402.2862 367.6002 348.1381 184.9930 227.5425 282.1176 167.2786 303.4834 449.7239 139.2307 152.3781 412.6968 396.9408 266.7644 Methotrexate 308 471.2554 529.3080 337.1635 808.4670 844.5223 1195.5612 1257.9130 1499.4719 905.9953 1004.9308 339.9310 1028.4672 656.0022 504.9010 995.4112 328.6870 1003.0068 2099.4366 843.3020 1667.4135 842.2751 2182.9611 1185.4438 1285.4603 863.0358 316.5711 1096.1092 700.3262 513.3352 1423.8277 671.5010 846.0023 381.0174 1229.8252 844.2078 661.8213 889.8340 1461.4568 704.6607 630.6738 772.2648 519.5924 706.5511 686.4028 982.6498 806.9235 1117.5705 599.5653 649.0647 857.4023 606.9136 759.7486 920.8058 1677.8215 1230.0677 Methylcobalamin 147 1111.8807 998.3117 666.6169 712.2969 440.0388 1484.8933 883.5209 571.1005 674.9053 519.0431 555.3553 601.9483 975.6883 754.3379 959.8733 953.7105 699.7452 344.2633 580.7638 668.2340 684.5904 940.0888 1009.0614 404.1573 200.1820 384.0062 156.4468 137.7976 350.1533 143.5539 126.1263 179.4630 144.4432 104.1917 192.5507 210.7262 169.6766 135.0219 75.4313 76.3416 155.1011 144.2189 179.7362 171.2257 44.2750 260.8975 118.5277 182.1391 213.6356 116.1783 119.5271 114.0713 115.7329 222.5549 315.7935 Methylcobalamin 636 Methylcrotonyl-CoA 408 34484.2836 36252.2641 30657.2670 28031.1674 24602.7222 31417.4307 27193.1133 19268.4019 22430.0603 33946.5531 28866.3895 33249.3192 17386.3042 24029.6660 20572.9256 27945.0999 24810.5932 30554.4587 20833.6102 21711.5729 25366.9297 77514.6090 71924.7023 76825.6639 524.1384 194.2356 293.0774 103.9153 101.0899 107.4371 403.7626 106.0148 202.1143 370.8944 96.2367 109.1050 180.8845 279.6996 95.2568 93.8737 208.0482 195.3205 179.7347 432.0534 100.8084 101.5608 189.8064 Methylcrotonyl-CoA 79 285680.1011 266027.6372 312045.5313 263042.8736 253241.2969 249210.9811 206034.5677 185215.7260 210610.2474 249757.9610 247756.4173 296835.6744 249937.2926 226373.6924 192672.7469 292107.8765 274236.9049 278268.7672 259951.1729 209606.3252 256059.6263 757725.3636 692477.1950 650700.8316 2411.3579 1982.0204 1296.4614 1744.6364 1969.3470 1916.5255 3127.7658 2653.6297 3846.4206 2635.5404 1857.7660 1992.9439 1341.1814 1179.1323 2403.1041 1083.2640 4312.4949 898.4737 1374.3459 1169.3426 1636.8546 1631.1817 4645.3778 1968.7756 184.7119 949.7644 947.1321 1910.6281 2381.7818 210.1754 1043.8059 myo-Inositol 161 5411056.4360 5562182.6410 5891680.2590 5223580.6940 5138855.3020 6196141.9440 4884780.8310 4800721.9910 5222683.8940 5853651.0120 7922453.1170 6358723.3150 6046577.1120 5599041.2860 5959698.7240 6697764.5380 5845094.4470 6267494.3490 5029277.4670 5529739.9770 5825256.8240 9178124.6450 9174550.7590 9526977.6590 2108974.5730 2159371.9370 2077853.8030 2166286.9830 2132138.5680 2204439.9680 2065313.4600 2139526.2770 2199908.1240 2355074.3220 2363156.3920 2195806.5820 2095529.4170 2185305.1950 2081772.4070 2162996.3700 2191714.6580 2091491.9660 5853.3351 9347.7889 5360.4590 2217045.3060 2270754.7200 2234344.9540 41101.2502 46057.5792 2179770.3720 2125454.7580 2056589.8780 2375477.2020 2212902.4860 Myristic PAR 480550.2873 356247.5228 444617.1032 403716.6514 430505.2122 477825.3429 454732.1105 446823.8689 459002.4465 628182.2208 918296.2432 746112.1930 619149.4340 537429.0318 520945.0871 741723.3344 603135.3421 648490.2810 525934.5860 609924.2540 681857.0508 527828.8233 422746.9070 475265.1984 99450.1907 115198.3673 132783.1315 97225.6298 98503.8960 108210.1439 111788.5504 140860.8190 113544.2784 108283.0082 126330.0090 118105.9047 101394.9423 115188.6935 111030.7568 161539.6228 121729.7716 138793.8467 14770.7311 81671.3249 42826.7422 134091.2010 145118.6002 137733.0650 67516.7191 60164.0484 110296.3208 121370.3771 96774.8935 140989.3211 141740.2078 Myristoyl-CoA 408 65418.2020 31467.4423 42925.1992 40799.7327 43710.2402 67102.1285 38423.3706 35631.7294 28647.3323 24183.8462 26976.3791 26343.3923 44477.6830 25458.2245 66595.1883 23163.0285 31008.7478 35163.1889 38989.7756 46187.1349 38534.9033 84802.7883 56857.9144 55821.6543 408.1830 476.5513 533.4250 715.8616 266.2051 319.4187 87.9951 567.9483 315.7433 248.1750 329.7274 610.5421 398.0480 165.5626 356.5745 263.0815 561.6009 252.2328 389.4809 157.8586 157.6255 520.0487 237.6497 244.3136 241.7447 234.4532 239.6591 165.0642 238.4491 538.0902 324.7128 Myristoyl-CoA 428 119352.9538 49421.7566 55957.5853 54002.7571 55334.6212 94622.0751 39703.7034 46360.6310 36889.0532 37178.0260 43903.4034 47127.4001 66986.4587 46790.0440 96398.9331 32129.4756 45996.8722 57569.2432 48815.8355 69480.8568 66472.0246 126925.0917 74966.5350 84492.4202 176.5214 177.8875 360.8718 81.3800 326.3159 178.4513 82.7665 78.3407 163.3087 87.5837 350.2551 87.6078 162.7577 157.0737 156.9524 78.0685 253.9004 441.8041 83.6850 80.3247 78.7190 86.7852 439.3706 86.8726 83.4325 78.4699 NAD+ 273 5894153.4430 5896002.8760 6474343.8820 5646138.3690 5355321.3230 5560256.1560 4020132.4410 3724946.4790 4016805.5940 4545252.7100 4040068.2120 4525167.2810 4838575.1170 4856336.4650 4197084.1940 4661121.5720 4471515.3750 4711050.5970 4752630.2930 4461272.1440 4992642.4740 9557271.9790 8350383.7120 8509748.8770 416.5663 197.4251 1202.7748 NAD+ 428 31417014.4800 33778631.7000 35622528.5400 30283226.5100 30919195.0600 32954248.1400 24022765.0400 24837655.6000 26758400.5400 29274542.7500 27186436.7900 29540158.5800 27391210.2400 27886596.0900 25769516.8100 30164293.6000 28767805.6600 29844142.4400 26491618.1200 26805467.1100 30785655.7000 46834098.6900 47825848.1300 50755290.1700 4139.0744 1019.4385 1123.9702 2966.2410 99.6825 399.9410 3510.3312 1330.6290 2127.4829 2898.2362 2251.8396 1005.6858 1029.2866 525.6754 6328.9166 1324.8304 2711.4696 709.2552 293.4027 519.0256 176.8249 6703.0124 2051.9415 618.2232 83.0048 1498.4655 529.0760 387.4625 95.5843 NAD+ 524 23810921.6900 25679400.5600 26971310.8200 22205362.8300 22778615.9300 24184708.9200 18507781.5900 18502687.7900 19683844.6000 22339576.8000 20473644.6400 23189025.0000 20518666.8600 18706424.6900 19461531.5100 22592087.2800 21665534.6700 22921921.5900 19794411.4400 19746907.4800 23252738.5100 33406545.6000 34965325.7000 36900266.1500 3245.0522 2829.4508 2437.5967 2040.8530 1208.1075 966.3197 2996.0587 2887.2016 4896.8678 1949.2733 2574.3994 2513.9259 4234.5568 1970.0988 6628.3621 2625.6815 2449.6260 2290.8034 932.1351 1331.0529 684.9753 7090.7986 2665.3257 1101.5998 436.7544 826.8128 2166.2372 1141.3719 1462.2175 278.5019 646.3890 NAD+ 540 28627251.2400 29258720.5200 31015393.8600 26684049.2400 25489258.6800 27401933.3800 20052191.9900 18361654.7600 19898272.1700 22233519.4400 20068734.6700 22110281.2000 23771744.1000 23087768.7200 20496367.0900 22562639.9400 21066812.4700 22544491.5300 22944342.1100 21996952.2600 24025446.2400 45784530.3200 38263525.5800 40802052.0100 4093.7178 608.0597 763.4656 4366.8586 1927.8081 607.5532 4505.5859 3860.4332 2175.0732 6057.9694 4383.0755 1331.0730 2339.6471 4900.1654 5349.8390 2537.0801 1852.4964 1654.2124 1100.3475 580.0117 471.2036 8137.3927 2101.3427 2023.1344 555.7162 377.8631 1632.2174 1026.9933 796.4182 305.1705 387.4938 NADH 335 2021645.1560 1684162.7500 1854466.0160 1700136.8990 1753236.4030 2303686.2490 1711499.1410 1609057.9400 1717595.5650 2418643.2780 2374216.0660 2468466.5300 2378824.2270 2384506.0990 3163841.6300 2217026.1960 2564142.6900 2748785.4070 2414618.8410 2331317.3810 2704186.4200 1075094.7950 681872.3418 695408.8501 NADH 348 1017340.6900 743095.7609 887889.8735 863157.1444 780610.0007 1000004.3760 766811.6662 733436.9318 775580.9234 1100518.7590 1067768.2010 1154485.8160 1129077.2730 1060906.9470 1310161.6710 1160645.7620 1050191.7010 1205593.6350 1061948.1960 995524.7295 1267943.8080 502279.8969 409978.8042 370779.4026 176.4209 192.2929 78.3818 283.1943 89.7185 NADH 408 7175306.3750 5240131.5970 6226683.7720 5726740.3110 5930018.8910 7760111.3560 6024765.6540 5166236.4230 5635133.7850 8357515.9780 8342894.7500 8140609.1510 7816687.1350 8006642.2470 9409372.2220 7922217.4590 8265536.4330 8747666.9360 7875593.0950 7843959.2290 8681832.7620 3764309.5270 2279149.8340 2287976.8930 906.7020 204.9989 257.5700 299.5822 199.7408 545.1811 545.2499 505.9929 1224.1329 1127.4582 824.2189 1197.4939 969.6060 750.4966 447.5522 1068.3516 449.2366 297.6003 177.7919 368.5325 366.2471 949.2071 493.2235 1106.3471 627.9477 328.2719 203.0942 467.4484 286.0832 262.0735 289.8436 NADH 649 2493446.9030 1730262.7230 2148970.2180 2033055.0880 1963046.0740 2424041.8720 1875336.8290 1698024.6930 1869043.0390 2817894.9480 2540113.5020 2853604.5280 2635041.3970 2592877.9050 3251317.0150 2798550.8090 2835976.1970 2975114.8510 2580628.6330 2288859.7870 2969635.6420 1280898.1070 852942.6591 893703.1848 404.1217 591.4899 796.5233 1284.7622 1342.5518 491.4154 803.8072 1448.8194 571.4767 510.2187 766.1208 805.2444 1423.6643 809.9222 795.4642 436.0160 675.8677 1047.3389 529.8306 762.7827 725.9455 502.1547 1453.3100 637.2264 1163.8206 726.6110 769.9908 895.4243 989.5468 1007.5637 474.3645 NADPH 328 2584.3684 40246.9941 58268.6249 53784.5281 2306.0665 2698.5580 1296.0895 1129.8701 2980.4551 1968.4703 3807.5168 34491.4953 64069.8707 59820.3676 2229.0313 25236.5211 3517.2300 2143.5410 3062.4043 2405.6048 58157.2465 262433.8861 66797.8117 241020.3950 NADPH 408 18952.5789 189356.7301 249220.6171 250894.5857 15214.9708 22772.0904 13110.8143 14364.5185 16691.2791 17027.4720 17131.0242 143139.8917 259742.6866 263863.3300 13556.5348 107806.9092 19295.2840 14415.0439 18035.6331 16631.0136 243211.1227 1157186.1900 274185.0311 1079717.0510 273.2943 113.3122 158.2404 132.1252 114.2369 384.0300 142.5630 150.3611 306.3205 119.4165 108.7577 224.6189 392.8509 357.3187 302.0927 181.5277 236.6688 311.4603 336.5705 275.4481 205.0924 233.0505 257.9503 180.4892 248.2865 165.6490 254.5064 224.0536 86.7055 177.8752 110.9858 Niaciamide 106 214707.3564 249179.6368 243925.7515 256241.0894 229158.8693 215127.0554 272449.8754 225606.9205 258827.9006 201807.6863 170482.0093 140877.6639 178119.5268 202349.1333 212118.1070 194624.7479 191303.0552 210111.7365 224770.4179 222158.3698 195949.9077 186263.7884 238031.9608 235061.6683 435949.8297 449224.5765 467918.0892 447498.7725 442023.4370 486504.6456 446669.2539 483631.3443 482394.8397 499681.4290 508829.8486 508040.9480 425935.4501 411026.0077 470229.7987 430070.6931 435973.3680 372220.1039 4935.3372 3477.6054 1706.7905 458842.1031 483164.3180 518746.6585 6895.0018 15191.6434 454887.4706 415387.5112 455771.1389 1434584.0020 1294171.6530 Niaciamide 80 8847621.5920 10538132.2300 11124464.5800 9979137.2590 10076283.7900 9394230.8570 11343185.0700 9695744.2750 11400252.9300 8784972.9210 7264234.5960 6665397.0070 7197045.3880 8424665.3120 9404768.5800 8585272.6040 8654860.9870 9244083.8210 9789821.6570 9967360.6680 7877312.4200 8950865.0270 9652021.5490 10424407.2500 17565861.4800 18663824.1600 18722140.0300 17408934.3800 17615451.4200 18748823.2800 17813654.0200 18092786.8100 19258877.5600 20373901.4600 21083155.2000 19797324.4000 17453618.9300 17297145.1100 18416062.3100 17428475.9700 18364678.6400 17595863.4400 23207.2897 26715.9109 17369.4839 19141833.0400 20206135.9300 20225253.0000 69378.3024 59822.6813 18214691.4800 17336827.1400 18243977.3100 38201359.6500 35330072.9600 O-Acetyl-L-carnitine 145 10459704.6400 9645229.8690 11118498.5600 10852108.6700 9179893.3260 11615050.8200 9919190.6090 8216470.8770 9115768.3280 9447427.9840 11890355.9900 9605576.2020 10086040.2400 8777895.8030 9442064.8890 10392171.0800 9171901.8070 9707431.5220 10126537.2400 9385101.1270 10305272.5100 7638350.5080 7589360.2060 7189005.3710 150074.0552 150330.9783 163768.6290 169197.4112 149506.4993 157145.8058 162035.3366 170917.3301 157200.0790 166074.4035 179626.8747 179151.0605 153035.8131 161671.9386 170540.0586 187903.2865 174919.0486 159867.2038 776.7104 62.5720 142914.8478 141381.0243 133197.8239 276.5817 152.3291 3457.8543 1926.6024 730.0189 O-Acetyl-L-carnitine 85 284723857.0000 288089049.1000 303170904.9000 296568046.9000 278206026.2000 306145576.7000 293887852.7000 265339329.8000 284434737.1000 283692313.4000 323082021.5000 286733939.0000 291022023.0000 272438722.5000 284935209.7000 299096481.4000 285300995.0000 293595385.5000 290847834.2000 285786165.5000 293893848.9000 245665798.6000 251983924.2000 242524446.8000 7470473.8820 8307543.8060 8081993.2460 8169193.8310 7792956.9530 8250368.2030 7953133.4870 8332060.8450 8408929.6170 8713954.5250 9090819.4740 8707186.5810 7746547.2280 8431597.0890 8352056.0810 9086872.0840 8654709.2970 7674143.1900 8686.8803 5180.9021 847.1719 7386972.9150 7126123.9420 6672521.0010 3393.5465 1493.5322 79855.9808 80941.0073 81711.0711 948.4890 1653.5333 Octanoyl-CoA 79 57214.5462 49736.4301 62441.6388 46808.4661 44462.2176 45248.7535 34905.8592 34170.9575 37280.2287 45506.9257 20654.4885 29100.4323 44072.1915 40667.2962 39098.9498 21610.3656 30291.4616 37981.0211 33614.5321 32920.1488 33399.8538 9747.9659 6946.8503 6611.1863 660.9537 309.1979 526.9954 723.7539 826.9794 467.4208 436.6238 817.2206 211.6532 2592.6366 1337.1892 335.4354 311.3326 194.0124 474.6883 553.1073 307.7776 493.2358 401.0947 390.6033 156.4784 305.4868 982.0865 476.2688 299.6123 209.3443 256.8922 297.8777 592.7880 295.6885 Oleoyl-CoA (18:1) 79 273485.0571 126997.2817 180491.5503 151846.6052 200873.7902 236459.2683 82435.6663 123884.3584 107876.7434 74400.3105 93384.4061 107943.5199 149159.1798 102466.5977 237117.4176 41899.1520 97022.4689 125974.5609 122546.6306 141481.4399 112318.8325 482963.6569 280128.6547 228193.7323 354.4260 549.0009 527.9659 653.7809 323.8437 174.5767 611.2839 326.7518 500.5856 346.1510 522.6965 716.3479 351.9959 350.4022 253.9980 1034.1294 611.0750 399.4350 467.7987 170.9220 389.2709 440.5099 402.9523 585.8468 315.9351 171.4722 507.1082 262.0373 434.6936 476.3369 320.9137 Ornithine 70 17372250.3700 19252064.2100 21415542.5100 18246493.1000 19775000.7200 22260428.6000 23229341.7800 21849073.0400 22632590.8400 26393549.6500 42176432.3000 28160602.6000 24388859.8200 22653469.6600 25743547.7200 32298925.9500 27109835.5000 31439696.8500 25514090.8000 24699235.6000 26938973.6300 21500776.2000 20290149.1900 20789821.1400 15378929.3900 17006072.1800 16456899.2500 16227907.2400 15480020.6700 16636156.6100 16206622.2300 16418820.9000 16512165.9200 19846229.8500 17998607.5600 17055551.1400 15590628.9600 16371958.7900 15474592.5000 15624678.1700 15215418.9800 15313637.3000 97165.6837 84379.6016 99532.5304 21762701.8400 23086122.2900 22378883.3300 10605.4412 40063.9446 1238247.1010 1139169.4640 1187129.3370 22457.8860 254724.1658 Oxaloacetic 87 26037.3942 12576.6159 19760.2246 5986.1050 7663.8507 10378.1868 2868.2011 192.6785 9564.8458 13719.8122 6942.6887 7901.6525 14787.8629 11519.0211 10736.6461 4533.4727 9804.3220 19225.7804 11450.1684 654.2048 22578.6833 234406.5532 258133.6919 127993.7169 4044.4616 1646.2933 1581.2779 3370.1231 3168.7301 3508.9646 2689.2607 3896.2384 1943.8397 1977.0557 5146.7541 2287.3132 944.3965 3176.4947 924.9404 2132.2830 270.6300 755.4596 2657.6827 4433.4070 1485.6013 2158.6622 10659.8355 12787.9894 1674.1515 983.3110 605.3776 1468.6159 942.5657 750.3484 1781.1567 pABA 120 11941.8780 12493.7845 8463.2021 11146.1640 9562.9056 5128.1828 41716.1196 24478.5142 31566.5885 32693.4048 188843.6884 37855.8485 29621.1330 30881.1230 25850.6183 54572.9390 28560.7375 33793.8420 26403.6813 18033.2640 25570.2678 3633.8316 3797.2641 4264.8002 26101.0197 21413.9588 19036.9522 21901.3061 8726.1327 30515.9796 59916.4446 67003.7924 64396.3300 60735.6684 77553.1482 82145.8941 71272.2544 69499.1207 76558.2269 148774.9956 152541.0342 227679.6310 2432.1319 7343.6933 3861.4402 11932.9327 6258.3017 7598.9240 2433.6010 3245.3500 781624.2443 715667.3177 741325.6746 66960.9515 61501.1295 Palmitic PAR 10156006.9500 6836096.7140 9054619.4620 6189646.5440 9845325.0570 7996702.3370 8787878.1470 9944745.7610 5880938.5470 12444638.1400 25273963.1100 17730767.9600 10367517.3300 9263662.8900 8689748.5680 22864915.2600 12937136.9400 11941269.4200 8342998.3860 11395872.7200 13826586.0200 9234517.7650 8601070.9350 9710415.0860 3362324.9020 4432369.4930 2951819.4000 2800250.7660 4374133.8020 3776489.8130 2785731.1980 4225505.8630 3910480.2090 4086942.2150 3581574.1080 4079092.7190 4289831.4560 4541583.5350 4097327.1260 10745848.8900 4141337.8200 4607526.5890 1058183.5430 2162361.5400 1385915.0880 4714093.4360 5132704.9360 3909715.1130 369673.2113 352543.9228 5333451.0250 4950313.6830 4576309.7940 530007.9232 425839.6910 Palmitoleic PAR 1832597.3060 1451310.7370 1611815.5950 1432531.0320 1533516.4620 1542283.4840 1632127.3790 1556652.4140 1451986.9970 2257159.8010 3601525.2470 2733772.5020 1940659.7910 1957476.8320 1903596.9440 2797762.0840 2231929.0610 2217813.2940 2042143.7440 2430507.5780 2316030.0520 1948429.6420 1682000.5410 1856802.4450 290684.3739 293878.3772 316343.0900 217278.7589 295030.6373 280860.0222 348258.2209 347118.2106 349943.9620 378025.6768 334929.1102 345854.8456 372894.8515 319605.1886 350251.1069 473400.9496 373307.1906 471596.6104 31347.5760 312922.8912 131706.4507 350121.2652 349119.0607 356532.9804 43578.8425 42133.5805 431898.9944 396715.0640 453126.6785 49375.1334 41426.0912 Palmitoleyl-CoA (16:1) 79 153777.1716 67577.0770 73471.9707 88391.5416 69878.4839 132165.1253 101147.8186 85375.8499 98939.8805 68039.7684 79721.5872 74925.6398 97474.4382 76130.6296 186878.4195 58753.6441 90486.5575 92218.9726 115624.1015 99187.8219 100216.2247 236151.9330 168358.6961 125621.9943 396.5044 637.9798 179.2180 708.0166 706.8970 339.8102 866.8150 332.4281 414.9819 314.8698 264.9105 232.0537 340.9834 245.2102 468.6566 880.9332 325.1253 238.5831 468.0671 319.6733 501.9602 482.4615 567.8992 321.7101 298.5249 403.4174 602.2938 397.4236 634.4908 688.7409 325.0799 Palmitoyl-CoA (16:0) 79 255496.2218 119913.8485 163315.6080 160405.8699 162912.1097 199677.4544 81522.6484 111214.3368 82642.0908 89463.9998 113362.0037 92684.8339 125596.5981 98973.3621 173852.1788 54868.6161 120841.6676 116929.0463 127100.1934 108426.9082 124582.1635 567829.9580 308672.8652 301264.7529 322.9785 717.1496 174.6614 347.7811 351.0512 405.9140 1000.1250 244.0671 1197.1280 353.4350 862.0644 260.7064 605.3668 489.9813 957.6617 549.2572 565.9449 802.3326 660.3176 253.3028 475.8785 1171.1274 1040.9754 531.5179 375.4788 242.0254 685.3825 396.7396 395.2907 873.1647 641.4249 Pantothenic 202 8782562.2780 8657435.0470 9032630.6270 8669566.3590 8000620.6860 7966742.0770 7248006.6300 7218892.8050 7387472.0880 9838707.7800 9775551.8810 9393822.9080 6822846.6630 7506010.4800 7524996.6440 9387149.8400 9145142.1450 9202307.2520 8512763.5650 8168447.6540 8942649.3670 15898729.4300 15397450.7000 14852764.0600 3108728.1290 3436616.8170 3239726.9270 3562995.0680 3221543.5810 3336556.9870 3181583.8360 3112070.0730 3348350.7520 3557092.0390 3527547.4300 3422934.6450 3290014.8350 3225241.3870 3146061.7630 2933015.7340 3122043.3510 3070976.4900 235791.1904 179582.4290 218692.3190 2861054.8530 3099737.5290 3160969.5370 477287.4320 469811.1722 1741471.9150 1577558.6390 1644384.3540 13626287.2500 12488314.1400 Pemetrexed 297 773.0048 475.4252 603.4482 644.2901 213.8896 739.6459 1021.7701 273.5148 197.1921 645.3373 445.6665 1415.1813 1451.8329 398.6372 466.2883 878.1454 1490.3723 317.9183 622.5829 950.0752 2129.5610 1276.4298 241.1660 421.5124 589.2680 377.6206 923.5055 1165.1865 1122.1611 877.8501 947.3016 912.8760 758.4283 1285.4954 542.7314 1082.1327 1157.5431 546.2534 2731.3244 551.4467 367.4877 372.3782 2166.4819 3078.2101 2844.2717 643.0195 1126.2341 407.6591 1548.6873 2305.0349 750.8545 1451.5391 1103.8142 2985.1544 758.5260 Pemetrexed 321 205.4936 218.1619 202.9118 200.4659 200.8822 377.2487 562.3712 188.6285 178.7174 418.4011 177.6734 162.7255 185.9314 158.3520 184.5491 184.8141 Penicillin G 289 7060260.4340 11289438.1600 11442423.8700 9168614.6130 12377055.3200 10269913.5600 12471925.8400 13254769.0000 14509857.4800 8510315.6560 6720894.5270 6981375.4520 9840351.6200 9628010.1270 9571561.1340 8701443.0380 10646091.0400 10421253.2400 9900070.9640 8810877.0800 7170344.4180 6690194.8210 8288903.1390 8529824.0580 32047618.0600 34204267.0400 32636312.3300 32027223.7400 32370860.3000 34606743.1300 32150699.4000 32939716.9400 32052921.2100 34914091.7800 35740525.9700 33696527.4300 32070342.9900 34015762.9200 32677173.9400 32402330.8600 30980196.3200 30335594.7500 3993.6000 2518.9000 3761.5000 29216208.2400 31510626.3600 31050647.7700 2075.6000 3035.1000 46230476.8400 46224830.7900 45622235.6300 1211.1000 3371.9000 Penicillin G 289 POS 26400868.2700 35784373.9600 35346309.6000 30098921.2100 36149438.0200 31791790.0500 35644026.6100 34325288.5200 38211951.6200 27624449.6300 23122156.0800 23811152.8500 27874141.1600 30441065.6400 29739792.8700 28266393.2600 31212405.3300 31895161.1200 30235416.3000 28886773.6300 23920385.0700 22715960.4600 26678567.1100 27500160.7900 86375944.4800 88746342.4700 84933297.2700 83944753.2200 83739178.0600 89916053.4900 83707621.3000 83933737.0700 84291349.1600 87820914.1600 91794447.4500 85677409.9800 81135249.8700 84538242.3500 84534774.1800 84670386.7800 84590473.5100 83684413.3700 28130.7000 11431.2000 11685.5000 78025729.1900 81959268.1200 82605382.7800 4381.1000 6252.3000 97721460.7400 96295095.1100 92691972.2300 1023.6000 6762.6000 Phenol Red 195 829862.3000 1287697.0000 1310493.6030 996884.5000 1452823.5000 1109882.9000 1330631.2000 1316900.9000 1629685.6000 900050.6000 781651.8000 692542.1000 978450.5000 1026587.5000 995747.3000 902823.0000 1136941.5000 1177925.8000 1010094.2000 1019811.2000 689876.7000 777629.4000 909706.4000 888479.2190 6796671.3390 7314415.8050 6899986.9470 7400731.5670 6907619.8390 7157739.3480 7426016.3040 6909982.2060 7565417.9040 7924063.5220 7697964.7050 7294497.9610 6590150.9590 6938550.6790 6965443.6770 7382335.3510 7175687.4300 7672198.7310 7959256.4050 8004528.3770 7619583.2930 7116978.1400 6969617.7590 6820975.1370 13619414.8900 13455850.7900 Phenol Red 93 1262060.4000 2013915.6020 2113055.5540 1571379.2000 2351935.8830 1685925.5110 2065591.6000 2054157.3800 2597050.5420 1470108.3000 1183982.2000 1039978.4000 1480544.8020 1627579.0000 1532781.7480 1490661.5000 1689475.3000 1834154.3000 1541784.9000 1612421.5000 1107905.1000 1141301.3000 1412631.1000 1364274.2160 11837836.5100 12523969.0100 11837157.9600 12098867.4800 11335224.4000 13069472.6900 11999744.3800 11646249.7300 12018945.4500 13747025.9700 13295233.8000 12501025.7700 11836036.5700 11543379.2600 11894058.2900 11620975.9800 12204599.0200 12145141.8100 796.0000 583.5000 11695225.3300 13602210.8000 12639403.6700 1154.3000 593.9000 11683538.3200 12138667.3000 11815196.9900 22745888.8900 20673108.6700 Phenylalanine 147 17699503.8400 17489547.5900 19839076.4700 20330304.4400 19085746.0200 22835540.8800 24690776.1800 21415561.9900 24185974.0700 30953010.1000 46766309.5700 34806383.9700 27542769.8900 25903015.8500 26671758.4400 37151213.9100 31191577.3000 32962674.3500 26938671.8300 26031863.5300 29171308.1400 14538416.0300 14131310.7000 14603123.8300 10898790.0300 12337752.7600 11472771.2200 11790719.5100 11513834.4000 11841167.1400 11736331.9300 11861474.4600 11804104.6900 13360093.7400 12997820.4800 12766089.1300 11716060.8500 12458173.1800 11957001.1900 12274058.9500 12430680.6300 12567913.2100 5089.0875 1526.0917 1116.3147 8696327.2540 9223521.8370 8741049.4070 4494.9429 1322.5535 12097366.0500 12123013.0700 11862885.0300 20853685.3800 19206159.8600 Phenylalanine 72 7260744.8150 7107270.9420 8089889.0980 8120867.3230 7786251.2950 9512305.2010 9993245.7080 8845106.6730 9946666.3700 12965427.6200 19262771.2300 14458406.4000 11099106.9400 10383001.6100 11035682.2000 15090193.5500 12868288.1600 13828495.9300 10902086.3600 10793063.5200 12178623.0800 5845409.2210 5720946.3210 5953262.4100 4509754.5620 5132955.6710 4774625.9960 4997525.4700 4785575.8830 5045123.9710 4938539.5960 5025836.7990 5019412.9210 5575037.8670 5490967.8970 5332930.6660 4885740.3520 5199920.7120 4900783.0960 5062682.1270 5182093.8630 5304175.0020 3662.9594 3584187.9410 3878481.6970 3683137.8480 1587.0637 911.7515 5072651.2790 4908016.6960 4932319.1630 8958546.0000 8612580.7560 Proline 70 37836029.7100 35621122.4800 38528050.7300 40260608.1800 36502234.6100 40876661.3400 41239434.9700 36951220.8800 37720955.2400 44579831.2200 55119364.6600 44471351.4400 41952252.0900 40666269.6900 41030282.0400 47255844.6600 42444137.5200 44664660.3500 40514794.4600 39257407.1000 41435035.9300 38117443.6000 35090280.3800 35717551.1200 18001096.6000 18649692.2800 19000470.3500 19128966.5800 18598761.0200 19968425.6000 18480234.4800 18620220.9900 19976300.4600 21087903.0100 20101107.0900 19555683.1800 18417437.7300 19267286.2700 20284990.8500 19085907.8100 18797372.8200 18410464.5000 4614.1745 6727.6102 2180.9384 15833434.6800 17025615.5700 16759719.0600 15301.9031 7433.4141 17544727.0200 16762467.3700 17694785.6300 16549148.2200 15317606.5500 Propionic PARENT 2514333.1990 2626657.6960 2501314.9470 2641873.0770 2602065.0590 2738024.8110 2611808.2620 2237502.2640 2654727.7960 2157273.8230 1762178.2180 1959980.4410 2632283.4880 2562469.7400 2466900.1470 2136038.4870 2279098.9360 2253480.2070 2500420.8150 2428642.7300 2325772.0820 1358609.3280 1320522.0950 1412051.6120 1721577.5440 41548.6870 1856030.1400 1960672.9800 1797882.5550 1947409.0740 1827103.2310 1869609.0100 1751698.3780 1863864.9820 277889.4005 4139.2721 1754429.3850 6839.1094 9219.7148 1463685.8210 12679.1856 1294156.2550 21936.5378 9849.0782 11952.9855 880189.3709 37950.3024 810998.5854 15184.3277 24164.0322 4170.2521 13056.9356 48324.4501 63818.0319 128723.0118 Propionyl-CoA 408 8088.0334 5930.7903 10298.8715 6282.4477 5343.5332 8178.2002 2864.5036 2892.8689 3768.5423 3738.2342 2905.4535 4251.2373 4425.2467 3298.7475 3919.9815 5018.2445 2562.9367 2311.1423 2232.8152 2097.0395 5120.8674 30321.0318 29205.9567 24856.6365 64.5044 371.6086 1577.2606 567.3093 124.2935 490.9747 240.5337 423.8796 224.3897 306.3979 619.4795 105.0724 190.5779 192.1303 332.1974 535.4679 585.4370 671.3886 534.1316 118.0971 212.0730 292.1400 376.6572 311.3167 299.5374 206.6534 378.7862 322.9202 452.7547 259.4967 234.4082 Puro Heavy 121 1205.9613 2700.4450 1514.7027 1195.0402 1040.3159 1222.1335 1467.8420 1016.7185 1825.8885 2259.7700 3104.2023 2030.5821 2730.1376 1452.0268 1263.5215 2220.0867 1477.7280 2304.2371 1893.2430 5091.5579 1805.2393 3027.8809 1009.5656 2490.9945 611.0741 1025.9775 809.9856 1961.5146 2495.1806 1010.2794 1897.2031 1707.8974 774.2276 1798.4663 690.3452 1481.2502 810.0077 609.7810 412.5333 419.6170 2244.2052 1976.7360 1445.6861 791.2871 801.8838 1280.2350 1220.2348 1817.6731 991.8006 574.7343 1608.3864 625.8243 840.6046 817.6003 828.9330 Pyridoxine 134 7783973.7250 9320641.1010 9360323.1620 7990155.9810 9349246.0360 8424359.9060 8796991.3600 8689554.7960 10054234.5800 8072504.2790 6520322.6750 6564627.1380 7830961.9530 8238294.1530 8117495.5550 7986072.1510 8186510.1860 8809476.3100 8377854.7320 7696624.6420 6972669.4830 8278185.3910 8357937.5700 8682752.4510 18283765.7200 19831200.2500 19724901.8600 18930494.2900 19414386.3700 19278871.9300 19448062.6900 18983441.2400 20205991.8700 20765097.8800 20806067.7500 20315395.7600 17936998.4200 18272994.5600 20045978.1600 19684135.7500 20377624.9500 19903372.2100 1220.3420 19672747.7600 21775361.1500 19984748.3600 1272.8475 542.8740 23428592.6600 23059077.1600 23392608.8700 44035044.9400 43957414.4900 Pyridoxine 152 10391643.1800 11812593.8300 12304959.4000 10585090.9100 12480412.5000 10727752.4100 11586554.0600 11444326.2800 13002694.7700 10442480.9000 8863029.3180 8373514.9800 10549166.0700 10385372.5400 10494023.2500 10398090.3000 10707828.5600 11498071.5400 10821060.7200 9779982.8620 9307308.0320 11269259.8600 10578336.4300 11074923.4900 22926717.1000 25495979.6100 24571804.5300 24643151.1000 24636513.5200 25015180.9700 24738978.1200 23186079.8500 24580270.3900 26198028.9600 26548728.5600 24860803.1400 23315444.9900 23214502.2300 24567026.3800 25055693.8800 24913052.9000 25929160.4500 2881.4015 6480.3205 3182.0755 23978385.4900 26774250.9900 26332792.6400 27714.5135 14850.0605 29043949.5100 28380074.2600 29389775.0900 55646713.7700 55160956.9000 Pyruvic 32 6743938.9110 6625290.7220 7298851.9910 6110887.7430 6417597.5620 6513140.5220 4819213.6650 4711157.7190 5334456.0870 3829858.6690 4155578.3500 3634598.8360 5646421.2060 5062573.1420 4953074.4400 4032904.9920 4847570.3930 4326348.1160 5872624.5330 4821392.3980 5477642.5850 6243646.2840 5661849.9230 5725242.0880 2348588.6950 2507415.5710 2449329.3590 2309327.2690 3078517.6480 2347185.4040 1830457.1550 1895780.0070 1946394.1160 1858314.4560 1897815.1990 1746185.2940 1721374.6800 1764944.1360 1782053.2160 1154092.9600 1014778.1690 924384.5570 14035.0585 17975.8835 14368.0210 2323855.5020 2423035.5830 2183626.6530 75220.5535 65677.2725 14767.0090 19858.9200 13266.7395 5203724.5620 4985479.3340 Riboflavin 243 12432.6385 16103.6225 15516.6930 12754.4346 13108.7911 14228.7076 11965.8090 12640.9295 18064.1508 10698.8481 8230.6540 11210.2785 13900.5249 8413.8772 8732.1371 13919.6326 14651.6411 10282.8207 12077.4821 9193.0792 10602.9411 9742.0734 6353.0114 6267.6999 8500.3970 7437.4215 11978.7658 12275.6929 6291.5432 10180.8580 8264.9075 12005.5557 9583.0171 11742.6403 9721.7363 10612.8262 8398.7303 10189.2847 9881.5551 9468.9239 9490.2559 7907.8205 259.9228 951.2309 910.3553 7885.6054 7405.8236 7552.0539 161.7891 727.5398 7401.5936 5490.0616 8253.4687 9988.2864 14324.3031 Serine 60 30627452.3600 29321444.8400 32322334.0800 36665330.2100 33815638.6500 39211289.9600 45174348.5900 40709599.7600 42155218.0600 48614104.1500 63769814.7000 52398138.3000 46289017.1100 45063900.1400 45320946.1200 53655269.3900 47909621.8900 50777060.4700 47467207.5600 45462157.8300 46408244.8600 37539904.8700 36796076.0100 37616577.0000 27739017.3000 30900602.3100 32210115.5000 30428637.1700 28976188.0400 32562183.0300 29106343.7600 30895800.2700 32128167.0600 30960413.7000 29453946.7600 30292200.4400 29295785.8800 31087190.8400 31576649.7400 31535215.1400 30131348.1300 25853074.4500 29010.7301 22226.8546 10229.1379 20619174.9800 22387363.4000 22978848.2400 120122.2653 49314.2218 30427265.4700 29525274.8000 31437431.1700 30992561.6400 28528837.7700 Stearic PAR 399556.4043 293504.0607 364797.7463 275610.0617 450993.2668 327374.2529 356559.0835 365491.3999 334543.4238 497324.3603 878660.6898 669308.2452 435090.2644 418185.7257 350947.0710 778969.3737 490749.6255 577160.1093 380889.4080 435097.0606 492902.7841 374652.3688 352158.5285 353297.7893 210489.7071 211520.8466 263075.8630 167761.2674 211645.7776 188006.3765 215447.2266 238271.9238 205045.4696 215165.2123 200307.2087 244658.0453 216832.9560 226136.4905 177350.2605 336681.8883 208064.1952 274057.4568 41318.9432 116169.9678 51805.1883 213788.5217 220170.4792 195642.3542 29059.7317 38506.0988 271344.1033 288859.8160 287448.1796 78615.0254 90742.9580 Succinic 73 342312.3183 377172.3430 387501.6137 261954.6200 333401.2139 317822.6721 220930.0831 321714.0823 280813.8380 182284.1247 432786.2339 248120.6703 269436.4935 266082.7980 232859.8835 276410.4516 183182.2044 209175.4259 225978.0855 203758.4011 221323.0025 7353844.8260 5708480.6910 6644292.3030 406133.4551 418636.8271 424421.5164 429691.0989 398681.2605 447529.4005 406572.2045 417630.9622 391697.1032 513606.1570 453739.7741 462134.6947 391669.9842 389370.1319 386516.3526 375964.8816 380416.8018 396088.1085 8626.8419 14753.3347 12482.9994 562936.7379 587235.7542 534907.5714 368505.4229 36353.2104 283450.5734 284774.2792 227217.8567 142451.7578 93264.4616 Succinic 99 39095.4809 41779.5703 43004.8781 40648.0626 37687.8446 40073.8332 20680.7237 36518.3221 26619.3687 29226.6920 59611.7496 38641.3838 35325.9770 27479.6245 27089.0108 38289.0577 28947.6324 27012.9583 26212.0512 22230.9690 26105.1750 870353.5864 681086.4968 746893.0481 55061.1728 60954.4553 52541.4064 54446.1958 50115.4984 53149.9725 46116.0813 48439.1866 50587.0483 59068.2367 59669.4955 58297.9979 39534.1021 44273.2773 55543.0284 41280.4366 52679.6480 41815.4601 7483.2980 10448.2913 7168.9800 55632.2586 68145.9930 75076.4649 46058.1100 5769.7269 28679.0252 32685.4305 33288.6064 11372.7199 14112.1091 Succinyl-CoA 408 7453.9311 5130.1678 4770.1268 4242.5543 3970.9840 3233.6357 1502.5533 823.1663 890.6788 1120.3971 2311.6226 948.0234 1861.7943 982.2433 1404.7426 1058.0388 794.2779 1617.3242 1373.7730 1032.9831 1462.4006 49151.1771 39443.4149 34373.3627 216.2222 493.7966 65.4545 225.9268 220.9597 201.0626 279.0632 127.9349 206.9250 296.8689 139.1235 323.9339 748.7263 71.1775 154.4381 205.9990 130.4224 276.6007 205.5909 513.2565 144.4576 72.3809 201.2461 136.4386 333.9752 70.1412 362.0435 66.7009 134.1845 192.9420 142.5015 Taurine 80 88559004.1400 89952898.6000 92833998.2300 88247196.4300 82562721.6400 91083421.4300 74449932.7400 71081509.6300 76070050.8000 65182184.9500 77247102.7600 63004204.6500 83241489.9300 80144645.9200 81830977.8200 65248512.2200 65808446.9500 69477024.0100 75508304.6300 76506114.5000 78316637.3000 125592876.5000 123614345.7000 125390457.8000 5213336.7760 6175182.7100 5618398.7400 6444112.5230 6286941.8840 6115100.9450 6314199.6680 6543074.8680 7118544.7000 7645463.0860 8209111.8280 7519387.8540 7131270.1480 7975678.6560 6667977.5990 7796896.1110 9149665.4730 7345034.7890 60359.7040 3656.6343 16867.2755 2768825.6040 2779901.5590 2735312.7960 5630.9803 2230.8481 354371.1391 314367.6446 353487.5771 109682.6753 113859.6428 Thiamine 122 11820629.8800 601.9464 1760.6138 1496.4185 10866011.8600 12803009.9300 486.7112 2887.8166 Threonine 102 7237067.5220 6059004.7370 7081855.7130 7552805.2490 7043680.7300 7986517.9630 9266173.1830 8370012.7930 9010135.9010 14393022.8100 20693098.3600 17875641.4900 10537085.6000 9555651.6040 9782845.7200 17663004.5500 12868017.1700 14281540.9600 11120837.4000 10049158.1700 11939268.9700 6724636.1600 6102104.7920 6348763.2980 11033502.1700 11985045.4600 12364446.9500 11637070.0000 11936199.0000 12083023.4900 12306975.4500 11966637.8800 12271071.7900 13074491.2400 12831960.2000 12066820.6000 11772794.2200 11773779.3300 11998006.5300 12655478.1100 13645429.2900 13905610.4300 1978.1187 2825.2839 1232.7971 11023032.9700 11872203.1600 11720293.3700 11601.6066 10237.9864 13777152.6400 12666447.5800 13438375.8700 37406601.3900 35228561.4800 Threonine 74 POS 13931620.0700 11292317.8700 13226231.9900 14441572.6300 13052651.6000 14759820.7500 17399578.8500 15461782.6900 16913380.5900 26658016.9200 36006465.5100 31826167.8500 19540521.3800 17799366.0100 18220787.4100 31578659.1300 23312290.2600 26429523.0900 20136179.0400 18866791.0900 22250233.6300 12933674.7500 11885318.1700 12370028.5900 21138997.6200 23347499.2600 23145673.1800 22821167.6700 22220725.4900 22875405.9000 23129624.5200 23144529.1700 23630573.5500 23647884.3100 24271437.4300 23402068.9400 22321551.8100 21644481.6500 22972195.2100 24965327.3400 25125608.8100 25342235.3300 9889.9005 35693.5777 21744.2043 21212540.3500 22842913.6000 23022771.4500 51803.1228 15458.7166 26298152.8500 24054576.2000 25501349.6100 64153505.3900 59499430.8100 Tryptophan 118 19363670.1600 18832442.7300 21196750.8900 21025404.2200 20146362.5800 23852908.7100 25429090.0200 22207547.1100 24445286.5300 30720324.0100 42881987.4700 33584364.2800 25138394.7100 26160808.4000 26278059.9400 35779043.3700 31108967.1700 31620205.0400 24861096.7200 25967689.9900 29085842.8000 15543017.4300 14953536.5500 15065758.1700 10471457.4500 11442805.9700 10974087.4600 11019248.9500 11015600.6400 11336566.2300 10848773.5500 11528160.9100 11350216.0400 12596704.5300 12205564.9800 11580424.5900 10420426.3500 10792500.6600 11008167.0100 11600578.0500 11386766.2500 11742842.7800 2050.3329 1600.5715 307.1766 8444569.5150 9474983.2600 8876913.2210 764.8941 104.5112 11466296.4700 11064304.6100 11373481.4000 18093658.4400 17494523.4300 Tryptophan 146 53930437.9700 53599959.6200 58877019.6300 60911168.6500 54061490.5800 64833086.4900 71569492.2200 65267477.8000 68947346.2900 85005696.8900 111295761.8000 89783270.4300 70611785.2300 71543263.6000 73829915.9400 94691079.4900 85191971.3600 88918384.4300 69067357.1500 71431919.9600 77434821.9200 44052206.9600 42357916.6400 44314453.9700 29828480.3700 34131918.6800 31680428.6800 32613963.0600 31442799.8600 34387067.3800 32274245.0900 33956845.7500 32670627.4300 34218300.0600 34123271.8300 33939873.3900 29739191.3500 31187509.5800 32190145.5000 32287796.4600 33167845.0500 33748261.2900 5963.9438 5529.4470 1955.2928 24354862.2200 27624676.8100 25870910.9500 2960.4963 2652.4464 33824781.5400 33133118.8800 33186595.1900 50373354.6200 48905861.5200 TVB-2640 386 204.6493 392.1007 324.6625 204.0904 TVB-2640 412 490.1269 1136.0407 204.7052 203.8731 408.6213 658.6248 329.4131 502.3805 725.4370 422.3137 1027.5921 538.0749 1412.4841 588.3293 1210.1978 794.8239 1434.3376 797.5726 419.5969 611.3151 187.0699 205.8035 201.2151 206.9083 205.6702 1049.9806 210.1155 162.6557 167.4040 633.5180 208.8055 164.4239 494.5136 409.4045 161.9115 410.7788 176.8535 650.4691 203.9019 593.1685 163.5179 331.7736 161.9469 161.5807 791.5022 339.7671 208.7698 210.5654 327.9923 188.3894 TVB-3166 116 7907.5930 8789.2794 7569.3069 7733.8062 8894.1044 7828.4089 10150.2393 7404.0183 9479.0617 5650.4542 8524.6591 13353.7839 4952.9370 6067.8651 6370.1361 7023.5849 11542.5573 6223.0450 7668.0007 4917.8635 9485.3562 8167.2601 10100.6553 12823.3105 2531.8645 3159.4417 4223.7853 3554.4799 1000.1288 3069.0183 2731.2694 2503.3406 3783.3125 1150.0521 629.5303 3333.6301 836.7148 1445.9263 1038.3772 2075.9699 1268.2773 2519.3498 391.6655 1144.3214 609.9422 5056.8921 2515.6029 622.4785 1429.3660 2448.1481 792.4051 409.7106 1315.2022 741.6175 591.8331 TVB-3166 342 616.7929 558.8717 586.9801 171.0361 406.9813 191.9855 610.8889 503.5364 1001.7246 395.3463 356.1872 809.1910 335.5064 197.9499 202.6934 206.0225 391.8219 206.1571 599.2379 400.4858 390.5121 805.5103 428.0305 1333.4196 665.8426 210.4371 661.7552 205.4183 164.7783 493.6212 326.2682 Tyrosine 123 58613893.4000 58107124.9500 70012804.5000 61842426.3200 62884312.5900 74864882.3600 72069203.4200 76357494.3700 77655673.2100 100553908.6000 138827831.9000 112906301.6000 88095028.1300 84715778.9000 85639818.1800 113262022.0000 98980120.2200 102866152.6000 91605946.4700 86164375.7700 99642193.3500 53281408.8600 56227350.9100 55843547.7300 54927081.6200 58327345.7700 54062234.3500 56521668.8300 57648650.0900 59198008.0200 57862386.1400 56619111.6800 56597868.9100 56093748.0600 61446929.4600 55495789.6600 55171577.2600 56485687.2100 56178385.7900 59582032.8300 55374209.3100 59358195.5400 13341.3214 9176.8197 4493.5193 45945266.9700 48205292.6100 47431682.0600 28831.2679 10145.7729 53926131.5400 53781014.7600 53099543.3400 85903178.4200 82665677.5700 Tyrosine 136 67457873.4200 70524433.2800 87393651.9400 77018452.3000 69735546.0500 88911905.9900 90548375.6400 82193419.3600 89932468.2800 112107735.5000 157169640.8000 125104287.0000 99143575.4900 102111920.4000 97173817.8300 130071244.8000 113727052.4000 118414082.7000 105432242.9000 99850717.5400 115254889.0000 58562072.4900 65969547.2100 65975973.0800 63213682.8500 69791625.5000 65136306.1100 70108545.6600 61738872.5800 68145399.7800 67511803.9600 70322794.7000 66313804.5600 69805616.8300 66962573.8200 64193717.0400 61930370.8800 67459851.5700 64196905.8700 68157117.8200 65766190.1600 69690540.4500 17667.8283 9187.7297 4424.5675 52046726.1200 57218512.9600 55158382.4800 28549.7421 7142.1896 64279206.3100 66343369.7300 65201912.0600 95256625.8000 96056817.2900 Urea 44 4145743.0840 4155846.1450 4723549.6550 4155843.0680 4394764.2660 3978401.2920 4152230.6310 4119461.5090 4312239.1340 3740337.6790 3124136.7420 3411347.0190 3494515.3870 3972570.1410 3796898.5630 3722259.2290 3696040.6360 4066736.9780 3916525.0040 3749592.6130 3635373.3780 9189906.9770 7778047.1550 7824159.4690 9321546.3560 10667159.3000 10438954.6000 10125908.2400 9997752.9500 10710661.2200 9903516.8750 9999291.1010 10360068.7300 11177177.0400 11819007.3300 12094274.9300 9865022.1110 10102743.3600 10203264.2400 9550937.4280 9520351.2620 10158082.9800 140191.2528 235225.5342 102820.6897 14180042.1600 14839083.9800 14538426.2400 3069713.8750 1993983.4070 1617954.3970 1653417.1370 1627822.7640 24355.7874 90638.4911 Uric 124 138546.9585 98039.4386 135507.7478 86777.5671 115050.1644 131458.6795 101422.8354 98140.6577 118150.7327 99974.5671 130255.7396 141308.0699 103707.1996 109496.1127 102133.8251 110060.8534 107616.3099 102617.5053 134844.5302 134740.8487 138730.7130 169155.2394 179127.5862 193231.7876 490169.5301 710838.1636 574500.1045 539169.0663 557753.1211 553600.0237 639100.1224 654519.2159 538498.3333 875237.4673 749449.4408 739684.3127 645332.1967 574808.6815 582965.4635 561107.0550 640612.3747 624204.1897 1592.2867 1238.9939 685.2706 974753.6108 1001457.2690 947343.1711 468.3346 1170.6598 312033.7089 318863.1153 335639.8461 2918.8172 1140.1405 Uric 96 48375.9763 39419.6095 58699.9489 31560.8200 45167.2236 58459.3374 37149.3729 44600.4555 46105.0289 38440.3005 58216.8954 53062.2232 40988.9020 46152.0016 37820.0221 30364.2244 37261.9538 46052.1148 54224.3610 48256.4579 61904.6364 69988.4352 62627.4596 70876.2743 179477.2482 266100.7044 218993.0264 217048.7656 220050.8913 216843.5142 252295.7451 253032.8355 209476.9727 309296.3136 288362.0401 280143.7976 243492.3273 215404.8120 214864.4003 227071.8358 232073.0704 234980.1218 377157.6359 376536.0821 347598.8863 123931.0715 129280.3474 114548.5580 Valine 55 16061024.9200 15084140.1900 17055354.4800 17786738.7800 16827195.5300 18876883.0800 20995624.6300 18775871.7500 20004655.8300 24335719.5700 30723971.0200 25942886.9400 20909603.2900 20670299.8600 21259588.1800 26909375.6100 24084779.8300 24760518.2000 21155821.4000 20559930.9700 23582511.6500 10073297.1000 9848554.7150 9748115.2370 15204417.0900 16552604.8600 16295284.6300 16041444.4600 16118540.4600 17065641.5000 15790488.2500 16983329.7000 17056684.0100 18275271.8000 17890629.3600 17352369.2200 16123207.8000 16931617.1700 16786031.4300 17625889.3200 17015313.1200 17356158.0400 5835.8173 7589.2658 1922.6459 10926066.6500 11947404.2400 11654414.6900 26886.9609 11304.3115 16341630.3200 15727661.6900 16351578.3000 38439050.5700 35004273.0100 Valine 72 46889130.0600 42770605.2200 46860851.3900 50812098.7500 46162228.8800 52101371.3500 58189706.9600 51367997.4000 55408471.6300 67022619.1700 80973551.5400 69042611.1300 57293706.7200 57814600.0600 58377628.9500 71517941.8700 65330814.7800 66356218.5800 59516398.6100 56662428.4700 60641304.0100 29967782.9800 28444618.0800 29310120.7400 41016905.7500 44336389.6400 45261793.4800 45024813.2000 44436929.7800 46836187.4700 44528109.0000 46024320.0300 45552772.6500 47084554.3600 48996969.7900 47263800.7500 45160531.9300 45152221.0300 46499075.3000 48234088.7700 46162851.9800 47739073.7800 7952.5520 16118.8462 4733.0277 31019896.2900 34133848.8000 32469687.6200 80650.9491 30647.8996 44580750.6900 43208358.5000 45889412.7400 90067371.4800 86056564.4800 VY-3-135 355 495.0916 1939.2070 1373.3225 1212.7218 1223.9609 3290.9142 1540.2144 202.6280 1359.9665 582.8955 1144.0324 4448.5493 421.0550 1264.7310 356.4985 794.2749 395.5181 329.3346 581.7208 613.0262 192.8473 194.1397 1122.1703 502.6616 203.4935 1182.7052 2277.5817 957.2703 200.0041 2052.7873 1124.7440 166.9477 808.1352 407.4165 209.2708 685.9525 1269.3248 877.9640 1181.3464 378.1074 635.9805 392.5155 1012.1885 917.6199 489.8699 483.1306 3219.6926 197.4721 163.0252 1458.0781 850.0043 1148.8012 VY-3-135 412 31500.3668 12457.2820 11006.4483 32958.9103 24800.1185 72641.3388 48964.0004 24905.9170 22412.4001 19280.3776 36396.4506 27919.1008 166047.1138 13839.3357 30572.9596 36351.9739 64120.3850 12996.5011 21821.8953 13022.3567 33660.5526 20349.6836 44785.1921 16094.6639 10497.2719 13415.8383 9819.7036 12512.9124 22107.4209 10242.2799 16846.8983 29131.7099 34935.2672 11413.3314 10123.5048 10924.3594 31157.7200 28607.7269 16016.6388 54902.5117 7499.6666 15932.1668 2867.3261 4285.5759 8892.1777 11362.0836 13974.2867 17011.8962 3293.9527 3323.4833 4895.0232 9493.5093 16874.2065 2597.7574 4977.7473 VY-7-137 233 1828.0000 610.5000 1019.5000 613.7000 1833.2000 659.4000 805.2000 496.2000 VY-7-137 508 76292.7512 42124.7864 41416.3751 63770.8281 56946.0762 68814.1604 58247.4987 34124.9245 41146.3641 70793.3334 110096.5437 57783.7928 70241.2879 70871.4141 65983.9040 101525.3051 67718.2036 82049.7618 65411.4775 75723.2631 78235.9603 50519.9455 41637.7832 59611.9931 13344.8750 14393.7559 14688.3100 8625.0377 10774.2118 13912.3507 23383.2352 12237.5552 7883.3391 9473.8093 18381.5935 20033.9731 18444.8371 14977.5106 17030.6455 10770.6257 33418.8522 28505.8043 1199.0421 1218.3511 1316.0927 4940.0985 7466.8019 8022.2951 3938.6304 3146.3418 16727.7142 18128.4991 41355.9396 1309.0779 2021.8981 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant aCD 101 444913 D08846 7.45 aCD 161 444913 D08846 7.48 Acetic PAR 176 C00033 3.48 Acetyl-CoA 303 444493 C00024 5.59 Acetyl-CoA 408 444493 C00024 5.6 Acetyl-CoA 428 444493 C00024 5.6 Acetyl-CoA 461 444493 C00024 5.61 Acetyl-CoA 79 444493 C00024 5.61 Acyl-L-carnitine (18:2) 85 6450015 Adenosylcobalamin 147 70678541 C00194 5 Adenosylcobalamin 341 70678541 C00194 5.01 Alanine NEG PAR 5950 C00041 6.34 Alanine PARENT POS 5950 C00041 6.35 Arginine 131 6322 C00062 12.83 Arginine 156 6322 C00062 12.83 Ascorbic acid 157 54670067 C00072 6.85 Ascorbic acid 79 54670067 C00072 6.94 Asparagine 113 6267 C00152 6.7 Asparagine 87 6267 C00152 6.7 Aspartic 115 5960 C0004 6.63 Aspartic 88 5960 C0004 6.62 Biotin 227 171548 C00120 2.82 Butyric PAR 264 C00246 2.68 Butyryl-CoA 408 122283 C00136 4.74 Butyryl-CoA 79 122283 C00136 4.75 C75 209 4248455 1.46 Cerulenin 207 5282054 C12058 1.56 Cerulenin 89 5282054 C12058 1.56 Choline 60 305 C00114 10.79 Citric 111 311 C00158 9.02 Citric 173 311 C00158 9.01 Citrulline 113 9750 C00327 7.04 Citrulline 131 9750 C00327 7.04 Citrulline 70 9750 C00327 7.04 Coenzyme A 408 87642 C00010 6.36 Coenzyme A 79 87642 C00010 6.36 Cyanocobalamin 147 5311498 "C02823 4.36 Cyanocobalamin 457 5311498 "C02823 4.31 Cysteine 76 5862 C00097 6.05 Cysteine PARENT 5862 C00097 5.92 Cysteine PARENT POS 5862 C00097 5.86 Cystine 120 67678 C00491 7.22 Cystine 74 67678 C00491 7.23 Doxycycline 321 54671203 C06973 2.66 FAD 408 643975 C00016 4.89 FAD 79 643975 C00016 4.88 Fasnall 218 16230362 1.79 Folic 295 135398658 C00504 7.79 Folic 311 135398658 C00504 7.8 Formic PARENT 284 C00058 3.88 Fumaric 71 444972 C00122 7.47 Glucose 59 5793 C00031 6.24 Glucose 71 5793 C00031 6.24 Glutamic acid 102 33032 C00025 6.39 Glutamic acid 128 33032 C00025 6.39 Glutamine 130 5961 C00064 6.57 Glutamine 84 5961 C00064 6.58 Glycine PARENT POS 750 C00037 6.91 GSK2194069 344 67376285 1.55 GSSG 179 65359 C00127 8.18 GSSG 306 65359 C00127 8.18 HEPES 107 23831 3.88 HEPES 80 23831 3.89 Histidine 110 POS 6274 C00135 6.35 Histidine 83 6274 C00135 6.35 HMG-CoA 408 445127 C00356 7.24 HMG-CoA 426 445127 C00356 7.24 Isoleucine 69 6306 C00407 4.38 Ketoglutaric 101 51 C00026 7.16 Ketoglutaric 57 51 C00026 7.15 Lactic 71 612 C01432 3.09 Lactic 87 612 C01432 3.13 Lauroyl-CoA 408 165436 C01832 2.81 Leucine 86 6106 C00123 4.14 Lysine 84 5962 C00047 12.24 Malic 115 222656 C00149 7.46 Malic 71 222656 C00149 7.46 Malonic 59 867 C00383 7.04 Malonyl-CoA 303 644066 C00083 7.97 Malonyl-CoA 408 644066 C00083 7.98 Malonyl-CoA 426 644066 C00083 7.97 Malonyl-CoA 428 644066 C00083 7.97 Methionine 104 6137 C00073 4.58 Methionine 61 6137 C00073 4.58 Methotrexate 134 126941 C01937 4.65 Methotrexate 308 126941 C01937 4.53 Methylcobalamin 147 123134034 C06410 9 Methylcobalamin 636 123134034 C06410 Methylcrotonyl-CoA 408 6443760 C03345 6.13 Methylcrotonyl-CoA 79 6443760 C03345 6.13 myo-Inositol 161 892 C00137 7.59 Myristic PAR 11005 C06424 1.46 Myristoyl-CoA 408 11966124 C02593 2.8 Myristoyl-CoA 428 11966124 C02593 2.82 NAD+ 273 5892 C00006 6.11 NAD+ 428 5892 C00006 6.11 NAD+ 524 5892 C00006 6.1 NAD+ 540 5892 C00006 6.11 NADH 335 439153 C00004 5.99 NADH 348 439153 C00004 5.99 NADH 408 439153 C00004 5.99 NADH 649 439153 C00004 6.01 NADPH 328 5884 C00005 8.02 NADPH 408 5884 C00005 8.02 Niaciamide 106 936 C00153 2.55 Niaciamide 80 936 C00153 2.56 O-Acetyl-L-carnitine 145 7045767 C02571 4.1 O-Acetyl-L-carnitine 85 7045767 C02571 4.09 Octanoyl-CoA 79 445344 C01944 6.73 Oleoyl-CoA (18:1) 79 5497111 C00510 2.81 Ornithine 70 6262 C00077 11.55 Oxaloacetic 87 970 C00036 7.99 pABA 120 978 C00568 3.87 Palmitic PAR 985 C00249 1.42 Palmitoleic PAR 445638 C08362 1.39 Palmitoleyl-CoA (16:1) 79 25244394 C21072 2.8 Palmitoyl-CoA (16:0) 79 644109 C00154 2.8 Pantothenic 202 6613 C00864 2.69 Pemetrexed 297 135410875 D07472 5.8 Pemetrexed 321 135410875 D07472 5.64 Penicillin G 289 5904 C05551 2.55 Penicillin G 289 POS 5904 C05551 2.58 Phenol Red 195 4766 C12600 1.74 Phenol Red 93 4766 C12600 1.74 Phenylalanine 147 6140 C00079 3.81 Phenylalanine 72 6140 C00079 3.81 Proline 70 145742 C00148 5.17 Propionic PARENT 1032 C00163 3.07 Propionyl-CoA 408 92753 C00100 5.14 Puro Heavy 121 439530 C01610 1.59 Pyridoxine 134 1054 C00314 2.66 Pyridoxine 152 1054 C00314 2.66 Pyruvic 32 1060 C00022 2.67 Riboflavin 243 493570 C00255 2.98 Serine 60 5951 C00065 6.97 Stearic PAR 5281 C01530 1.4 Succinic 73 1110 C00042 6.9 Succinic 99 1110 C00042 6.9 Succinyl-CoA 408 92133 C00091 7.6 Taurine 80 1123 C00245 6.46 Thiamine 122 1130 C00378 10.4 Threonine 102 6288 C00188 6.15 Threonine 74 POS 6288 C00188 6.15 Tryptophan 118 6305 C00078 4.68 Tryptophan 146 6305 C00078 4.68 TVB-2640 386 66548316 1.62 TVB-2640 412 66548316 1.62 TVB-3166 116 72947731 1.65 TVB-3166 342 72947731 1.59 Tyrosine 123 6057 C00082 5.51 Tyrosine 136 6057 C00082 5.51 Urea 44 1176 C00086 4.07 Uric 124 1175 C00366 5.34 Uric 96 1175 C00366 5.46 Valine 55 6287 C00183 5 Valine 72 6287 C00183 5 VY-3-135 355 1.55 VY-3-135 412 1.54 VY-7-137 233 1.65 VY-7-137 508 1.54 METABOLITES_END #END