#METABOLOMICS WORKBENCH dmukha_20240821_161537 DATATRACK_ID:5136 STUDY_ID:ST003427 ANALYSIS_ID:AN005627 PROJECT_ID:PR001941 VERSION 1 CREATED_ON 08-24-2024 #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 ST:STUDY_TITLE dimethylmalonate ST:STUDY_SUMMARY BT-474 human breast cancer cells were treated with various concentrations of ST:STUDY_SUMMARY dimethylmalonate (DMM) 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 - 06 BT-474 DMM 0.1 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.1 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 13 BT-474 DMM 0.1 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.1 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 20 BT-474 DMM 0.1 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.1 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 27 BT-474 DMM 0.1 mM med Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.1 mM med.mzML SUBJECT_SAMPLE_FACTORS - 07 BT-474 DMM 0.5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.5 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 14 BT-474 DMM 0.5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.5 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 21 BT-474 DMM 0.5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.5 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 28 BT-474 DMM 0.5 mM med Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.5 mM med.mzML SUBJECT_SAMPLE_FACTORS - 10 BT-474 DMM 10 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 10 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 17 BT-474 DMM 10 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 10 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 24 BT-474 DMM 10 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 10 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 08 BT-474 DMM 1 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 1 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 15 BT-474 DMM 1 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 1 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 22 BT-474 DMM 1 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 1 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 29 BT-474 DMM 1 mM med Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 1 mM med.mzML SUBJECT_SAMPLE_FACTORS - 11 BT-474 DMM 20 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 20 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 18 BT-474 DMM 20 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 20 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 25 BT-474 DMM 20 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 20 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 09 BT-474 DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 5 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 16 BT-474 DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 5 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 23 BT-474 DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 5 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 05 BT-474 DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 12 BT-474 DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 19 BT-474 DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 26 BT-474 DMM 0 mM med Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0 mM med.mzML SUBJECT_SAMPLE_FACTORS - 36 BT-474 DMM 0.1 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.1 mM med (2).mzML SUBJECT_SAMPLE_FACTORS - 45 BT-474 DMM 0.1 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.1 mM med (3).mzML SUBJECT_SAMPLE_FACTORS - 37 BT-474 DMM 0.5 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.5 mM med (2).mzML SUBJECT_SAMPLE_FACTORS - 46 BT-474 DMM 0.5 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.5 mM med (3).mzML SUBJECT_SAMPLE_FACTORS - 32 BT-474 DMM 10 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 10 mM med.mzML SUBJECT_SAMPLE_FACTORS - 41 BT-474 DMM 10 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 10 mM med (2).mzML SUBJECT_SAMPLE_FACTORS - 50 BT-474 DMM 10 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 10 mM med (3).mzML SUBJECT_SAMPLE_FACTORS - 38 BT-474 DMM 1 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 1 mM med (2).mzML SUBJECT_SAMPLE_FACTORS - 47 BT-474 DMM 1 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 1 mM med (3).mzML SUBJECT_SAMPLE_FACTORS - 33 BT-474 DMM 20 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 20 mM med.mzML SUBJECT_SAMPLE_FACTORS - 42 BT-474 DMM 20 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 20 mM med (2).mzML SUBJECT_SAMPLE_FACTORS - 51 BT-474 DMM 20 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 20 mM med (3).mzML SUBJECT_SAMPLE_FACTORS - 34 BT-474 DMM 40 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 40 mM med.mzML SUBJECT_SAMPLE_FACTORS - 43 BT-474 DMM 40 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 40 mM med (2).mzML SUBJECT_SAMPLE_FACTORS - 52 BT-474 DMM 40 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 40 mM med (3).mzML SUBJECT_SAMPLE_FACTORS - 31 BT-474 DMM 5 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 5 mM med.mzML SUBJECT_SAMPLE_FACTORS - 40 BT-474 DMM 5 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 5 mM med (2).mzML SUBJECT_SAMPLE_FACTORS - 49 BT-474 DMM 5 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 5 mM med (3).mzML SUBJECT_SAMPLE_FACTORS - 35 BT-474 DMM 0 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0 mM med (2).mzML SUBJECT_SAMPLE_FACTORS - 44 BT-474 DMM 0 mM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0 mM med (3).mzML SUBJECT_SAMPLE_FACTORS - 04 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-Blank.mzML SUBJECT_SAMPLE_FACTORS - 54 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 30 Bottle medium Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-Bottle medium.mzML SUBJECT_SAMPLE_FACTORS - 39 Bottle medium Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-Bottle medium (2).mzML SUBJECT_SAMPLE_FACTORS - 48 Bottle medium Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-Bottle medium (3).mzML SUBJECT_SAMPLE_FACTORS - 01 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 53 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 02 DMM 50 Sample source:NA | Sample Type:Standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-DMM 50.mzML SUBJECT_SAMPLE_FACTORS - 03 DMM 1000 Sample source:NA | Sample Type:Standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-DMM 1000.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 dimethylmalonate (DMM) for 24 h. TR:TREATMENT_COMPOUND Dimethylmalonate (DMM) 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 03/01/2023 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 06 BT-474 DMM 0.1 mM cells 13 BT-474 DMM 0.1 mM cells 20 BT-474 DMM 0.1 mM cells 27 BT-474 DMM 0.1 mM med 07 BT-474 DMM 0.5 mM cells 14 BT-474 DMM 0.5 mM cells 21 BT-474 DMM 0.5 mM cells 28 BT-474 DMM 0.5 mM med 10 BT-474 DMM 10 mM cells 17 BT-474 DMM 10 mM cells 24 BT-474 DMM 10 mM cells 08 BT-474 DMM 1 mM cells 15 BT-474 DMM 1 mM cells 22 BT-474 DMM 1 mM cells 29 BT-474 DMM 1 mM med 11 BT-474 DMM 20 mM cells 18 BT-474 DMM 20 mM cells 25 BT-474 DMM 20 mM cells 09 BT-474 DMM 5 mM cells 16 BT-474 DMM 5 mM cells 23 BT-474 DMM 5 mM cells 05 BT-474 DMM 0 mM cells 12 BT-474 DMM 0 mM cells 19 BT-474 DMM 0 mM cells 26 BT-474 DMM 0 mM med 36 BT-474 DMM 0.1 mM med 45 BT-474 DMM 0.1 mM med 37 BT-474 DMM 0.5 mM med 46 BT-474 DMM 0.5 mM med 32 BT-474 DMM 10 mM med 41 BT-474 DMM 10 mM med 50 BT-474 DMM 10 mM med 38 BT-474 DMM 1 mM med 47 BT-474 DMM 1 mM med 33 BT-474 DMM 20 mM med 42 BT-474 DMM 20 mM med 51 BT-474 DMM 20 mM med 34 BT-474 DMM 40 mM med 43 BT-474 DMM 40 mM med 52 BT-474 DMM 40 mM med 31 BT-474 DMM 5 mM med 40 BT-474 DMM 5 mM med 49 BT-474 DMM 5 mM med 35 BT-474 DMM 0 mM med 44 BT-474 DMM 0 mM med 04 Blank 54 Blank 30 Bottle medium 39 Bottle medium 48 Bottle medium 01 DMEM/F12 no adds 53 DMEM/F12 no adds 02 DMM 50 03 DMM 1000 Factors Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate 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:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.5 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.5 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate 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:Control Sample source:NA | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:Standard | Drug Treatment:NA Sample source:NA | Sample Type:Standard | Drug Treatment:NA aCD 101 509.2037 175.3502 152.0327 145.0753 aCD 161 367.5228 177.0009 381.6068 499.0681 520.5725 1014.9165 190.3801 165.0644 181.2243 346.4232 539.4805 497.4941 176.7110 163.5536 170.2057 192.6960 553.6764 337.3809 204.3530 155.2342 300.2706 156.3773 278.5496 153.0567 296.3494 297.5305 569.9255 161.1758 318.3328 161.2343 299.1550 297.6040 152.5325 152.4573 295.4152 148.9484 145.2179 137.6467 1423.6054 326.3639 289.3875 282.4224 302.9352 165.4034 Acetic PAR 4462947.9470 3273984.0110 4592700.6340 1386756.9560 4783527.3280 4768329.7060 5064457.7250 1187101.7860 197298.0349 8065053.0090 5818354.5260 486639.7034 6422164.5130 5477564.8860 985729.9237 341372.6744 7701419.6090 3074206.9230 5417910.9130 6259001.7610 6196940.8680 5337889.0530 4097534.8080 4394814.9930 1498604.4580 1314734.3080 954760.0569 1056220.8890 1424766.2440 865922.3192 1623164.6890 1933430.4340 1301555.3010 892263.0542 2505329.1440 1740611.6130 2681509.6880 4098989.4080 3609311.6860 2923148.2800 825273.8658 632560.3338 787184.7396 1022548.3510 929386.1067 7238890.8820 763441.9562 1222701.9570 577358.3945 523255.4646 2594919.4920 3189020.7530 1974592.0780 1283042.2120 Acetyl-CoA 303 8463368.1540 8368616.3410 8556180.9890 1674.3616 8496773.6120 8663472.0500 10384580.7200 1293.8182 6829356.0340 5414154.4830 4969274.3760 8297990.0610 9337886.1260 8430795.0440 947.3348 5497988.4460 4428914.8460 5061641.2860 8025189.4180 8336701.6740 7584302.2160 7187263.6470 8695175.5900 8430528.1340 3226.1787 545.4253 238.6507 340.2943 546.7231 553.9418 219.5294 288.0807 515.7039 343.9239 962.5435 223.8902 154.5327 672.5695 89.7239 177.7294 462.6247 157.9293 231.9495 818.0817 389.2469 259.1220 141.7060 494.2610 149.2621 162.3092 1072.2879 238.5223 646.7701 660.8131 Acetyl-CoA 408 2338215.4190 2290325.3010 2212404.4900 153.6891 2340773.4680 2348833.3850 2762774.9050 553.9361 1661508.9140 1310291.6080 1353864.5260 2186775.7070 2444910.4330 2364654.5230 1345346.2500 1025342.8450 1166811.1240 2155274.9480 2235548.9620 1859718.9640 2381705.9850 2137283.3550 2197041.4990 1119.9119 75.9134 86.0394 79.9563 320.7384 172.4294 146.4315 310.2734 89.0277 242.6989 255.1378 89.5897 90.2804 157.9481 143.6243 75.6350 233.2585 79.3525 74.4515 86.4208 74.7599 79.3635 148.8436 75.1818 Acetyl-CoA 428 1095544.2190 1162781.2870 1141409.2960 1201857.9040 1260090.5350 1360457.6670 160.1327 947882.4576 756937.2582 711898.4333 1144186.3210 1286797.0370 1180007.0140 230.3489 807757.3132 614138.4585 730764.4692 1132198.5360 1251598.8630 1054329.3360 1038428.6540 1262557.7740 1177762.4710 316.1764 77.6607 267.4080 176.8752 159.6331 82.6503 73.6123 150.6555 Acetyl-CoA 461 1708424.7590 1738364.3390 1638311.0520 394.7543 1687882.7070 1728237.6320 2050929.8210 80.8183 1211976.4280 962376.1519 1017081.4590 1670832.1920 1846296.9310 1689075.0860 156.6061 983608.3997 785408.9832 874932.1611 1547610.7900 1731611.6120 1416351.9270 1763520.1100 1653154.4900 1672226.4340 584.7232 157.0899 241.0408 79.4903 159.9934 87.7687 85.6073 77.3218 78.3800 312.4439 79.6410 315.9453 77.7913 158.3854 78.7820 74.8965 81.4895 267.7439 319.5074 151.5914 672.0988 145.1431 81.7212 87.2201 285.0693 197.7738 Acetyl-CoA 79 5914964.0940 5671415.8220 5699582.0620 1276.7075 5680093.9990 6124073.8620 7109284.6680 1194.6429 4370032.0870 3218522.2400 3433107.0940 5957269.5580 6373995.9230 6040107.8850 1576.8540 3495592.3370 2564063.6790 2968584.1630 5437981.4620 6129091.2770 4615864.2490 6112047.7870 5727274.6780 5590156.4810 3430.8782 1517.4372 1453.8133 1238.6362 480.3132 1200.9402 1354.5009 1363.6377 1222.3212 1067.6396 946.0527 907.5451 1066.1638 1766.5465 1502.3188 3240.9354 1282.5831 1493.2982 1070.7069 1560.8525 791.2822 981.5685 592.5529 1885.7394 851.4021 653.2935 632.4623 2427.8039 1470.3257 999.2260 Acyl-L-carnitine (18:2) 85 Adenosylcobalamin 147 13688.4163 8635.2047 17019.3295 137.6174 12265.3891 13493.3896 10505.4519 281.5024 5017.8639 8800.6551 8073.7026 11466.7814 17211.7577 10494.1892 331.9672 2445.0579 1494.7026 2916.8356 12534.8644 9545.8762 10683.6924 6757.2512 6572.4733 14251.2387 144.6711 636.0188 180.6013 61.6582 73.0607 207.2084 221.5526 138.0322 128.0172 483.6449 227.1121 163.5798 214.2040 335.3166 155.8013 270.7435 189.2305 182.1265 131.3088 105.1800 309.1987 162.9335 60.7201 148.2572 353.8706 210.1973 148.5526 344.7182 134.1676 200.0672 Adenosylcobalamin 341 1097.4227 786.9487 558.1053 766.4523 1445.8164 1167.3730 822.5607 448.9325 635.5437 665.7176 1025.2466 1576.4697 157.8583 137.8828 217.6441 347.7492 717.3792 735.0524 577.1916 1006.5386 345.2726 Alanine NEG PAR 78638082.0400 74900127.1700 79054446.9000 4165372.7140 80613474.3400 77435854.2800 82887829.2900 4039580.2450 67049600.4700 53831397.3900 56389658.2000 72797717.3600 79855785.0700 76310829.5600 3581633.7380 68196145.1100 63173752.6500 60731659.8500 75593875.8100 77190860.9500 70468022.0900 79347336.8700 83087441.1000 79413669.3400 4036190.1650 4174534.2270 4079621.5650 2535070.4600 3737814.3490 2951381.6260 2406210.9830 2289307.3020 3810954.6790 3781448.6880 2523026.5920 2548696.9890 2272177.0420 3492990.5270 3478840.7680 3550882.5360 3689696.5710 3385734.6380 2947480.7090 4403722.6630 4193003.4260 6436.1087 16752.2907 276264.6726 239241.1714 230923.5037 1123298.1360 1034299.4450 40181.3788 21658.3262 Alanine PARENT POS 144499370.7000 149585345.6000 149954365.9000 37584706.8400 149754358.0000 147680594.9000 149190140.1000 36180935.8800 138289825.3000 111347539.1000 127106687.6000 146464710.5000 144748830.3000 143385936.6000 32999825.2600 128212757.8000 121161389.1000 123028542.6000 146559234.5000 146477787.4000 138433440.7000 147382059.4000 152432715.2000 148794860.9000 37785929.9000 39119199.9800 37981802.4700 29611774.3900 35977911.8900 27468996.7700 21309892.2400 18521027.2300 34753383.8800 34975586.4500 20076923.5000 19923507.1600 18313523.3600 26117413.0800 25298054.2500 26074913.9800 35374753.3200 32933120.0700 27919466.3500 39434391.4900 40087463.8600 161609.2288 292208.9795 1142509.9460 959411.6422 905484.8554 8686796.4640 8979367.7050 504359.4186 360461.5812 Arginine 131 73707594.8900 72741237.7900 75331313.7100 75509434.8500 72376444.0500 67268750.3700 81951923.1100 75041134.5600 70458392.5000 106580355.1000 65852942.0200 58079784.9600 62013721.7400 57893091.5100 75959567.5200 202395661.1000 172160559.2000 211481269.3000 59216249.5900 63186358.0100 63097895.8000 67639064.4800 66657524.3100 70387771.8600 79026673.1100 73903018.8100 74387596.4600 45988642.2600 71784194.7600 82037790.7700 78062146.4400 82478012.4700 74632647.3400 75855786.5600 83316464.0900 82466037.5000 71762441.0700 83864100.8400 83352626.3400 84703859.2300 76798951.7100 73953375.2000 77785958.8800 76132124.2000 73203087.8900 33640.6393 155009.9173 92292368.0000 87875521.8100 87738991.6800 59359014.8700 58434435.8600 97861.7743 50022.7511 Arginine 156 4711551.2900 4627839.4690 4781606.6850 4818119.7120 4605608.6640 4231952.1140 5282037.8360 4798747.6850 4497459.9030 7098244.9990 4156486.4710 3609986.0630 3904794.5320 3617008.4260 4855806.5590 16302014.8700 12770684.0700 17011381.8300 3720825.7330 3967187.3510 3979942.2820 4273010.5000 4183373.1390 4462516.4480 5082688.5500 4709530.4930 4735520.5130 2849085.2520 4576646.4610 5247752.4760 4952038.1240 5269306.8350 4701307.3260 4856283.0150 5364119.5440 5296000.0110 4557053.9410 5437192.3790 5354291.8740 5507929.9330 4925989.8420 4712933.3720 4937420.0280 4824283.4080 4631607.4170 2833.5671 12967.2174 6064184.2650 5632817.0440 5702673.6010 3741568.8640 3631006.3490 6245.9590 3888.2818 Ascorbic acid 157 504533.7889 478473.1904 508103.8387 16882.7613 583748.2397 555096.5335 530179.2976 15791.2741 451866.2950 334117.2042 355960.9719 489830.7339 547978.9380 543577.5428 25374.7265 301141.2416 329089.8386 338238.8689 524733.5950 566885.1753 418859.5975 480085.7576 516419.7423 533425.4187 55511.6650 34286.0662 17400.5782 22746.8244 13907.1057 8908.2750 10085.8028 6522.3516 16571.5430 19393.3718 6587.3603 13524.1520 9835.7146 11898.2225 7899.8246 10492.1005 13897.0671 4111.0584 9855.6632 18318.3120 38141.9631 8560.3091 14155.1244 10176.9558 13571.1736 13680.4902 71754.1616 51544.6301 64325.6566 48894.3484 Ascorbic acid 79 25803.2012 9145.5024 5530.0547 8330.8529 5330.8264 4663.6783 19599.2678 8644.9597 10789.4056 17875.2821 2308.0136 10010.2000 13465.1345 6630.9892 5597.4491 5030.0422 7732.5532 2597.4672 2237.7471 7004.9076 11137.1101 10473.2800 3851.2444 3383.2603 9235.8982 19536.9208 5100.3966 4972.2003 6586.7861 9192.2073 8998.6170 4907.7317 8129.6354 6120.3264 39518.6917 29413.4413 Asparagine 113 36623393.4000 36379570.8600 39252700.7500 8336393.7080 40622340.2700 39689211.0600 40191297.9000 8471469.0720 36324423.8700 31565500.2800 31413332.5100 39859014.4500 42674894.4100 34387721.4700 8253967.2020 42277963.6400 25730786.4500 46919653.7900 42671350.7300 40383426.8000 39502488.9900 41122271.1600 40397832.1500 39932426.6900 8391490.9960 8365446.1780 8240805.7220 5860866.8610 7990637.2890 9537846.1460 9861300.2810 9809419.0680 8016833.0880 8437229.1930 10189927.5600 9932012.5050 8743412.8920 10726094.4000 10289019.5800 10381481.2700 8841569.3500 8887557.7170 9599756.9540 8619693.7040 8169331.4510 3082.3470 1423.6952 12306176.5300 11730535.0800 11868691.1800 2035743.5200 1884305.0830 5994.4739 4017.2144 Asparagine 87 32969752.0000 33423873.7900 36630061.0300 11954568.4900 35685199.1600 36138818.7300 37117903.6100 11547616.4600 32802470.8300 30794834.7100 28643338.7800 36363534.7300 38602599.8000 31710986.0600 11785748.5100 38898585.3800 24873266.3600 43099727.4300 38722499.2700 37480238.6600 35983299.4400 35219768.9600 36961680.7800 35625180.7800 12258909.3200 11902876.9500 11577403.7300 8271545.7450 11091544.8800 12923379.1900 13172914.4800 12302363.4700 12040562.3600 11600800.9500 13151032.0200 12915399.0900 11506795.2000 13467660.7300 14263860.5800 13339911.8800 11395662.3100 11985753.5900 11958735.4100 12404479.3100 11734236.6600 3766.8111 12691.6219 14290488.8800 13720140.6000 13848176.5800 1833988.4670 1874335.2900 17367.9274 8279.4544 Aspartic 115 25612770.0000 24403328.7200 24414369.6400 9189930.9000 24159658.0200 25624834.3500 29055921.6700 9364321.2950 16440625.3000 10347003.4900 12348902.2700 27181785.2400 28418430.6300 29033998.7900 9261144.3210 9476682.6380 7677779.2230 11270010.3600 23343068.9700 24139926.6000 15657925.0100 27086268.3400 24976202.8400 24132960.8100 9825728.7650 9283731.5910 8687943.6770 5827953.2790 8751255.2360 9354630.8090 9329690.8070 9156482.7330 8745525.2280 9281268.3230 9864852.2080 10237046.4900 7989087.4560 9980568.3570 9938961.9480 10160259.4600 9353835.9130 9075298.3480 9173685.8530 9248916.1230 8458143.6940 2032.6210 435.3772 10321902.0900 9644228.7060 9633052.9130 3548978.4620 3606870.0540 20616.2239 7152.9688 Aspartic 88 86285870.1700 83467931.2600 84270478.4300 37586552.1400 81671036.9700 86207715.3800 97892289.1400 37050924.0400 56687816.3900 36015469.0700 46297742.6700 90288899.2400 94448236.1300 95206463.0900 35483042.6100 32008556.6600 29411343.0900 35766385.8600 78913907.4200 79607010.8600 55623100.0700 91042125.5500 85411748.9700 82289180.7200 40343908.4800 35767437.8000 34045414.7600 24967052.5900 34084193.7800 37985531.8800 36692809.9300 37239915.6700 35083362.2700 35545039.2600 40442998.4100 39078972.0700 34430043.4300 40128724.5300 36307262.7400 40361875.6800 37284490.9800 36205489.6200 38509712.7500 36416523.2300 34645677.8500 3518.7745 4995.7232 41587861.8500 37046815.1100 36952547.0300 15140711.6400 14737470.2500 82366.4113 24123.9601 Biotin 227 14105217.6200 14078969.3900 14642074.7700 5911564.3160 13085059.4400 13345088.8100 14352516.3500 5868030.5550 7471980.2850 11683612.5200 8755115.0490 11696162.6700 11403491.1400 11959751.7100 5712148.3620 9546708.9630 5683321.8860 12565403.2900 9342931.9250 9741990.5530 7551171.8740 15492227.4800 15585696.2300 16703667.5000 5813774.3290 5574237.7670 5340457.3950 3486353.9700 5305462.9850 5856830.2140 5219571.3210 5343494.6800 5604993.2220 5727206.8700 5558462.6850 5284732.5450 4816911.7610 5751074.4750 5651439.7510 5720660.3620 5966363.3270 5613249.6850 5382282.2750 5370681.6710 5422835.8670 25252.1730 27610.9515 6765157.7570 6421957.2730 6427908.4380 165713.6920 160449.0950 11457.7930 6189.5205 Butyric PAR 11474695.5500 9727702.4680 9867978.3750 1958658.2250 9872794.7040 9372090.1280 9657253.9260 1894767.1090 5587972.8220 2194481.1720 5020368.4970 8050482.9790 8764578.7530 8546946.7150 1588942.0520 768866.1143 498892.6792 1178786.3980 7178631.4360 7258008.1130 6066979.6580 11057973.4200 11096358.7300 10823705.2300 2051887.2520 1941901.0700 1850385.7830 1291753.5450 1840737.7990 169002.3776 195908.8239 247524.1145 1847741.4600 1707407.8800 209942.0151 223739.1976 153344.5963 72875.7134 86609.0433 117089.7798 1713420.0060 1604926.6510 1112708.7300 2182290.1920 2153385.5350 110644.0134 344030.0953 73979.4814 53482.4864 66883.2324 3042474.6650 2957233.2690 27681.3783 50380.7929 Butyryl-CoA 408 478737.7965 375178.6507 407827.2447 343.7899 418273.2962 449058.2152 437613.6915 132.1747 436728.6968 495081.7785 562687.1156 366357.2774 456999.4702 453488.2746 55.7300 99752.2324 47315.3433 249756.0133 482653.7978 403732.7495 488452.9401 435947.3140 440866.7675 397460.5669 385.5548 219.7713 294.8848 187.5577 260.7560 214.0020 94.5451 588.0112 276.2041 212.5571 56.1777 92.7434 266.8976 173.9875 269.6321 110.8745 128.2325 54.6575 189.5487 255.8911 255.4037 59.2372 196.0625 200.5453 162.9036 202.2243 121.9796 297.2854 119.0832 163.3380 Butyryl-CoA 79 1215089.7190 890341.0133 938953.2156 671.7652 1109185.0420 1114236.3620 1153095.9430 1737.8861 1062546.3310 1257327.5920 1273828.4580 942531.6155 1056609.1220 1071537.9510 1892.9915 261325.6593 100588.4802 594332.4761 1138831.4500 1135343.4670 1143753.3950 997240.9826 1100520.7140 1063943.5890 2463.8312 1089.8550 1171.2132 844.1191 626.8727 1330.0710 2319.9749 1226.3491 815.5386 758.8671 1434.6446 886.0549 940.7433 3030.7003 636.7668 1795.0807 1222.0562 877.1957 663.5592 2693.0503 555.4448 422.5252 418.3953 819.7165 1379.2098 674.2913 886.0703 663.3009 663.2226 369.0599 C75 209 161348.2608 160162.5316 151960.5425 155653.7685 251275.2093 214864.9560 267065.3416 211174.1290 304889.9706 133803.0770 225448.6864 173574.4851 225927.4851 215721.3395 245242.8998 39073.1147 34440.7523 69538.1858 265162.8819 335390.6123 280318.3277 66057.8963 56974.0371 59496.8117 21722.8500 130450.6105 128452.2283 119751.9591 217203.9621 354375.3926 216331.3061 72665.0090 226958.3976 239969.6326 17498.2158 25280.6248 10163.8268 14618.8913 7105.0406 9150.3626 371261.7021 385349.1477 367598.7828 29613.6920 36768.5834 9633.5680 3850.1210 3439.6054 3592.3804 2373.7049 9255.2879 7799.0419 10569.3276 6544.3362 Cerulenin 207 135294.1814 182012.5327 161579.7523 60013.9519 155067.6358 146603.6997 143670.0470 84286.2198 269254.2713 157149.1945 147818.9783 184194.8291 171613.8822 160687.5730 70250.1283 275435.8067 267471.9840 165222.5883 208463.0704 282719.3369 267424.0868 167811.4389 193254.6047 164030.1886 88996.0206 64466.2757 75351.6031 70448.7173 64948.8255 55416.0225 59747.3765 75030.5968 89425.4848 84716.5866 62830.9428 61140.5040 65332.3428 39346.4816 43063.1252 64894.3117 82930.9901 50088.0525 51449.2288 73933.4572 82967.1677 35973.8302 34664.6258 70012.2298 107105.8345 63003.9181 901116.6964 978569.1374 36506.0997 40735.1259 Cerulenin 89 1425005.1670 1638111.5440 1508399.7250 528614.6916 1455947.2980 1069847.9290 1226961.8000 620148.8691 2445288.9360 1409279.6080 1287703.2020 1597211.9400 1462615.6830 1335077.7530 591576.3487 2675439.4030 2311644.0900 1507853.5130 1675299.1200 2530272.6130 2521677.1270 1430383.8060 1740206.2240 1451634.2680 650149.2505 472338.7926 549359.6493 525282.1823 544645.8261 361002.1490 553095.8723 581847.7965 637704.0251 611919.7203 629171.2842 417615.7880 509351.2158 248694.0395 244608.2108 502879.9164 711435.1012 238913.6616 281255.0194 487348.4971 557937.3584 170330.2248 152445.5528 402269.7643 611207.6107 522667.4574 80569.8292 82746.6416 139852.4666 178333.1278 Choline 60 26511074.3500 27378170.3400 25879161.0800 2880810.8110 29267632.0900 28027696.5200 17210677.4200 2704167.3340 47779670.7300 103288238.8000 79604766.1000 31500036.1300 30721703.3700 30459685.1000 2727025.8720 152642316.3000 177077166.1000 123056752.8000 32750239.3900 31565506.8000 48786885.0200 16539334.1000 25164598.2700 23867087.6400 3305843.5810 3182531.8440 2758680.9870 1803259.1270 2567879.5420 13441988.7800 27157675.7000 40761349.3100 2655079.5190 2826595.4030 51850952.4200 48308658.5400 47074612.1000 57276618.3800 58089695.7500 58006896.0000 3976203.7170 5046667.2860 13152401.7500 3042561.2630 2851735.3460 8934.0517 17796.5974 28253309.9400 26645482.2200 27617298.8400 73340309.9900 72090289.7800 116762.4561 25762.4122 Citric 111 107153453.3000 123478065.7000 86188681.4000 1779234.4260 885735.4978 1790361.9510 1871230.8530 1725252.1240 1409020.7010 1887111.1670 4290.5518 12677.4128 679316.9497 645960.7155 Citric 173 49725062.8400 436495.4724 41670057.3000 428417.9450 10064722.1500 10350850.1700 7271720.4450 45116093.1700 42346009.7000 171868.0431 201979.5640 20382.1420 183667.2617 281120.0262 143597.1355 104974.1576 151397.3617 162508.8642 256015.5724 131490.9323 20102.1986 238712.3289 163924.8719 139566.5883 268508.5400 162192.8139 169623.9252 265607.9590 189482.2881 38138.8997 20257.0943 112871.9548 130716.4680 39247.4169 16497.0970 28580.9229 34300.1240 Citrulline 113 23138.0507 26039.4838 24952.5337 33036.2241 29554.5353 25884.9932 32218.2935 27772.6636 21497.3987 48050.9208 20931.7381 21952.8137 26474.0444 22329.0764 29600.5804 76653.1499 54669.9501 92533.0915 23794.3653 24349.9869 21018.9119 25752.0413 34753.0745 30738.1010 41178.8656 38160.9857 36381.2617 22667.7568 36006.5576 37646.9113 35297.4670 35400.8553 35264.5404 35877.8537 36646.6782 36543.6418 34168.8175 49947.3260 42283.3518 35442.4915 29799.8905 30633.9468 27700.2558 42314.8397 37560.3322 638.1511 593.8175 11566.1668 12231.6194 15137.1173 1575.1570 4638.7787 7643.9508 1273.5192 Citrulline 131 366807.0365 346097.4581 349844.1878 216741.4381 358906.4067 345609.5692 420489.9218 193055.6746 283527.1214 473409.3856 266339.8385 338890.9756 355077.6803 365262.9107 202705.9905 812216.1976 488375.5310 944020.5119 312489.6042 321664.1026 269670.7062 383877.9880 404175.2774 374590.1847 226899.6466 212440.5243 198002.5661 127744.9046 205414.5452 212403.4188 178391.3664 182320.0219 206547.2433 212353.7928 181910.3438 183344.0663 145911.3105 209672.3954 210026.2711 201761.8249 209250.3081 209221.4267 195598.3649 233499.2719 210526.8705 2459.6631 1571.5383 84915.2369 72177.7811 77382.6830 14985.2962 12506.6275 36680.4326 1558.3338 Citrulline 70 751405.6835 747691.9252 809740.6953 1068206.4120 738104.9261 780987.8978 809484.2721 1024580.7290 632788.5271 1390384.6970 711779.2270 652869.0898 822197.6212 787586.9516 990034.1363 2381626.9660 1411603.8340 2988287.3570 708143.9058 687292.4521 603068.0324 741880.0403 857642.4765 852992.4166 1408589.6720 1074615.5770 1105522.4520 598247.0498 1011285.6450 1170188.3670 1160638.4520 1060291.0980 1088365.4030 1046498.7170 1043262.8540 1171272.5460 969841.4050 1413189.6010 1271184.6720 1167487.2430 986275.6079 943988.9788 913359.4456 1234098.7050 1170370.5140 893.8435 3118.3027 437206.8837 409888.6438 371516.0231 55036.0237 95023.9318 140706.5213 8988.9023 Coenzyme A 408 1880462.5430 1869808.2580 1615429.4480 1009.2093 1627761.5430 1716007.2500 1923891.6460 2010.6598 1100796.5250 915430.8445 965515.5378 1576420.6770 1775623.8610 2053986.9580 1056.6170 892223.6806 653281.6366 914677.1874 1348538.7700 1365977.9990 1010812.9580 1613604.8460 1466795.0260 1670530.7510 4160.5744 403.9207 524.8565 214.9207 405.3208 1218.2045 636.2595 332.3266 302.2855 105.2194 544.3104 334.9026 322.9427 1724.2759 104.8295 209.5864 1429.0597 441.1658 311.7865 833.3797 224.6317 195.8133 201.5244 756.2439 426.4325 704.5875 298.8989 422.2179 317.9880 466.6312 Coenzyme A 79 5401685.4900 5341416.3600 4497741.5250 5726.7627 4605050.5240 4931956.5620 5692693.8030 4716.4934 3091400.9300 2602660.2770 2463079.1820 4433569.4790 4815418.5210 5691490.1790 1774.5216 2596805.4930 1918479.2630 2728642.6640 3646577.0210 3927256.4890 2642732.2960 4479274.5590 4257026.7010 4641670.2650 9604.7923 2509.9582 1321.7144 3386.4402 1615.9450 3913.7402 2126.9185 1798.2013 2946.6518 737.2770 3535.2965 5056.8592 1775.2894 2927.5156 3081.9037 3971.3530 3471.8226 2206.8399 2048.7159 1504.0162 2019.5178 2179.9937 2111.0445 1990.4090 2526.9565 1392.0337 2751.6412 2088.8613 2168.7306 1525.4344 Cyanocobalamin 147 20910.0330 18904.7153 21480.3799 52741.8957 28053.7687 22512.3969 30971.1804 49866.6387 18941.6967 15248.8893 18647.9133 31345.7380 18385.8735 22836.4560 54242.7635 18531.3626 65210.9353 22541.6112 16161.9228 12151.4554 13858.9274 20024.0791 16940.2637 24875.5410 43816.6897 54023.2586 73447.5224 21391.4359 83023.2106 50190.7801 59841.1771 122175.5339 55355.9814 60105.1767 76578.5869 78794.7163 85302.1433 65031.9291 77367.9684 117006.2427 45512.7158 60372.0471 60868.8265 57614.2853 57470.0999 238.5814 221.7275 8828.2068 10273.9116 13776.7412 1228567.9740 2025136.8740 136.1459 138.9224 Cyanocobalamin 457 3697.8354 3452.1086 1425.6997 5580.4237 2243.0021 2806.3953 8524.6776 4215.8948 1666.6705 2360.5393 1727.1707 3526.1881 1732.2980 1345.4628 7330.2444 2522.3202 6185.0530 2138.3815 1491.1157 2412.6958 2445.4141 2514.4114 1059.6718 3425.9095 3426.6103 4157.3047 9393.9605 1875.1960 5192.3091 5629.7929 6836.6974 4665.4549 5592.7224 4266.6002 9555.3290 13872.9678 3692.4855 5080.4062 10997.2867 5715.7455 4362.7373 4534.7235 5346.5518 3399.9184 4611.3932 861.4767 514.1086 1030.8821 139487.1234 223645.3453 Cysteine 76 1247136.9010 617915.3920 629899.2387 188903.4317 616892.4066 685865.5731 924400.5617 217492.0528 731643.4374 528581.9135 566349.7390 522338.9530 679721.6794 1270240.2120 233824.6084 595618.9775 492791.2876 758862.5671 657044.2506 739497.8242 889688.5017 457964.8292 561246.0374 542035.3512 245990.1403 197239.6677 174409.3888 95422.9224 115752.4161 312992.5017 195481.7560 221573.3880 181623.0889 133649.5592 265453.8972 195525.6991 192838.0896 387290.6640 297237.3009 296760.8879 326351.6268 212132.6642 177275.5048 233889.0931 170517.2100 8384.0524 4166.3461 222073.1726 166545.3527 170820.4761 239456.6292 252691.8466 9340.6351 16576.8534 Cysteine PARENT 694271.7461 858165.0477 917209.4648 197830.4124 764957.7199 1023061.0020 1067425.0330 13838.2647 518583.0219 428438.6338 790452.3966 749025.1566 916447.5458 1449974.2480 51292.7628 289285.8929 257773.3574 212529.5319 643198.6242 1033068.6190 495950.2668 813031.1268 465470.3644 536095.4306 211097.8776 70289.2867 51116.7168 201658.7523 185310.2180 259596.1800 34711.9367 38289.4074 167567.0047 50639.4230 130560.3613 38408.2355 34742.4290 38477.1303 154803.4500 97371.0211 116998.9379 209284.7887 95305.8521 36402.8629 20607.0274 3486.8815 3551.7190 239394.7051 46188.5943 122267.3564 526883.3727 419923.6690 5757.2515 4345.0955 Cysteine PARENT POS 3480635.7050 1196313.7940 1706511.1260 988462.9982 1677791.5920 1636377.4200 2458245.0940 868311.5705 1841111.0570 1643755.0060 1062947.6050 1137043.9450 1693558.6350 3515121.1630 768562.6514 408113.4333 345593.8553 316934.1452 1595582.0000 1804865.4270 2145180.9080 1537751.9790 1524206.3430 1108298.2970 985043.4410 734272.4302 733489.0170 476034.6278 397815.8857 1031687.1690 825467.4188 807588.9194 829343.2972 548304.2975 1072682.1470 798139.8464 654560.7291 1398201.5330 1174046.1050 963595.0178 1007775.4030 284936.3016 996598.0906 844464.5288 581682.7397 31211.1276 37704.3467 1040368.2900 783656.9537 683569.0161 1886636.2440 1541268.9210 27829.8059 97683.8601 Cystine 120 114376.1667 861926.6103 221478.8123 29087148.6000 992487.8226 262809.6153 354278.7561 28769011.7600 972477.9153 3705765.9610 2453704.7940 894279.9932 150931.5640 57465.4399 29698503.8700 8141671.3010 8892878.0260 7665720.7540 464742.8772 618279.6530 358163.0193 1148248.7190 338612.4657 724167.4195 30636647.7600 28983889.1400 28056503.6900 16817695.1900 26716233.9600 30949418.1000 32023119.2700 32626858.2000 28410025.8200 29047204.2400 35531810.2100 34583383.6600 29841765.8200 33408650.2000 35725391.8200 34248185.0800 28565193.0900 28788862.4800 29859134.7500 30255783.1100 28466597.4400 5543.0700 9690.3640 40106796.9800 36470803.1700 39035639.7400 5623642.7980 6079127.6500 10154.5588 7421.3695 Cystine 74 38098.2856 253174.2549 74745.1878 8987161.4800 301316.6563 67893.5066 112785.8029 8519754.3870 298394.1109 1170086.6000 726513.9820 241470.9758 52457.9734 28745.6593 8887863.5900 2350753.9800 2654500.1240 2324183.1970 140499.9210 173293.4250 99929.7144 348125.0208 111846.2679 217335.3981 9101544.5320 8815665.8670 8389451.6030 5054616.2740 7764588.1610 8836982.9880 9400491.1940 9780964.8170 8208686.2180 8751469.4600 10989041.0200 10471349.7800 8835423.5160 10340511.1900 10509374.2100 10247643.8200 8648663.6630 8247273.0200 8780918.3630 9550661.1440 8467997.2770 809.5021 3420.7395 12306970.6800 11061471.4900 11427742.9700 1738921.2990 1812666.1610 4625.9086 1541.7111 Doxycycline 321 639.1932 634.8169 420.2475 213.5353 819.0252 423.5087 203.9153 634.6464 424.3424 628.8667 216.3975 199.2772 634.9520 203.1334 407.0865 598.7619 209.9916 849.6586 634.4730 421.9901 409.9857 211.8610 203.0152 636.6283 209.6393 412.3919 814.0582 417.6567 208.3074 820.7318 2861.1794 2038.0844 1014.7185 606.5615 617.9793 834.1448 1039.7316 416.7580 207.6660 406.9699 407.8541 403.2873 610.6843 FAD 408 478307.5615 401276.0668 437196.0211 305.7982 426544.4169 427367.7531 473912.9296 755.0242 357987.4122 341282.7261 314485.0531 385768.7291 444834.3949 400095.4868 248.4210 209369.5535 167819.6813 251076.1653 423053.5343 399377.2611 413417.6483 482256.3552 437841.5297 429931.8105 673.9185 1382.3516 732.1610 486.5875 360.9743 594.7573 440.0035 840.0100 531.7268 1207.7176 646.2529 512.2559 758.4334 822.7328 1328.1581 1393.0116 886.5530 248.5472 829.0312 850.5686 1205.3607 35.9598 58.2342 709.1061 535.2151 500.4097 202.9592 269.7898 52.4852 FAD 79 6844018.0240 5738259.8720 5856838.3810 10470.6473 6365289.0030 6176710.5460 6874151.7500 8050.9256 5174489.6840 4880564.0990 4526459.2090 5602520.0100 6614594.2390 6071596.3810 5025.1674 3100243.9440 2449340.0340 3614917.5490 5937909.0090 5802638.6470 5737464.4590 6788965.9200 6578573.9320 5991461.6470 9091.6971 7699.5923 6570.1755 2364.5110 5330.7157 4261.3229 3900.8260 5218.6272 4455.1329 3382.1096 4841.5835 3785.7235 5868.5271 6520.1538 9626.4167 13052.4287 5973.6277 6374.8158 5823.8292 8104.6718 5790.9649 568.0265 1117.8397 5195.5663 5096.6953 6025.2310 1022.3462 688.1391 887.7580 909.8052 Fasnall 218 1568.7150 1618.8592 3377.8928 837.1805 393.7258 1422.9057 596.9269 2648.8246 1632.6471 2843.7489 1827.9210 414.8355 2993.0473 1229.1893 413.7553 1838.6814 939.0290 2043.9634 1226.5173 422.4275 625.2773 1217.0099 833.8725 1205.4336 2084.5187 1411.3528 1380.7744 621.2189 1406.9072 1445.1637 1472.3588 820.5397 828.6091 1225.5283 622.1850 1901.7890 3711.6996 616.8768 1592.8056 1010.9337 2846.6407 2728.2593 2288.1595 917.8980 2893.7791 1179.3294 793.8525 2496.0209 3512.5361 1225.4157 817.9846 826.6726 414.7898 1602.6733 Folic 295 696640.3735 647340.8952 551054.7301 1695334.8790 511340.0619 583454.2998 806567.1786 1548501.8380 613125.6777 650142.6512 557319.7806 413021.7329 411745.5390 443149.4044 1938099.1560 1017511.8020 2244602.4430 957461.2220 390514.4598 507075.0922 390686.4436 410813.0581 330337.2748 467222.9162 1853288.2930 1480385.1010 1511268.8260 932111.2922 1744627.3450 1667221.3100 1526862.6660 1680821.3400 1630856.5610 1695413.7600 1462995.5140 1562726.6540 1132255.2780 1721259.6380 1637000.3180 1540838.3480 1474017.1340 1675904.3860 1598170.9760 1681375.0810 1739331.6710 1785.1595 2770.9965 1585443.4430 1456985.5900 1615493.5000 3628409.2150 3263421.2070 4287.6852 3409.9205 Folic 311 264120.2442 229616.5127 183142.8581 839752.8412 205607.8510 189022.9436 275097.6973 816408.2677 193521.5631 214474.1897 205140.1060 155768.9211 169539.3514 158442.6286 783507.4160 342201.5980 656321.9028 276789.8700 125702.9618 167133.3662 142774.4238 162094.6361 127861.3357 164175.9815 813342.2092 733012.7326 759512.4176 539503.3456 815863.4591 765913.7601 726923.5742 689612.5970 765088.3818 747397.5003 726542.2363 762432.6565 647601.9744 690925.5157 731175.3479 713560.8824 745150.2049 766889.8772 702256.9722 866024.8026 770108.1964 2820.6946 644.8896 741593.1250 713073.1301 712164.2347 1690173.0750 1669187.2670 6307.6074 2548.7735 Formic PARENT 1769752.4780 1926355.4200 881538.5902 1727167.6410 1325869.5800 1486448.1110 899633.8734 1491327.2790 1158103.5640 611878.2651 1857808.4680 780194.1051 994761.3945 2019990.8330 1220186.9410 1291205.4620 1088396.3820 2158095.1310 821788.7238 772783.5953 726009.6849 699070.2828 4852203.5320 1204786.7480 1337228.2550 1760163.7580 1029866.7600 475846.3878 1629365.3790 1034226.5110 1333692.9940 1281832.2230 770186.6322 1037234.7790 1265498.1860 1024722.1410 201224.1819 442042.4660 670944.1656 484291.1408 1590223.1600 1929157.8790 2237223.6270 1162002.6670 997084.1760 459046.8354 226753.0599 265963.4335 994006.7732 473772.1002 4173013.7520 3553587.7620 1641939.3460 533297.6542 Fumaric 71 14031297.5000 12713287.3800 12754594.5100 317345.6214 13701371.9800 13233713.8000 13658783.9200 291668.6493 5811004.3060 1004484.0680 3732198.7510 10466255.4100 12414449.3000 12457721.3400 435667.3841 437742.2322 456377.0410 466963.7940 10181126.7000 9640146.7130 6583850.0520 14995391.6400 13977516.0600 15087851.6700 274490.3994 273654.7477 269270.9022 263641.2676 260917.0862 274266.9279 263141.2432 145504.4811 366833.4845 210883.8482 207434.1082 180609.1483 380377.2015 484461.6373 246207.4370 352078.3745 370025.9886 389696.9027 281211.9353 253672.7307 327881.2822 114485.8240 40949.7892 58126.2525 66660.9934 38485.2603 111894.0761 115482.0886 122503.9409 66013.3193 Glucose 59 25533039.9800 19717781.4500 20244916.5400 84197758.3200 21824025.3500 20377097.2300 30576269.7000 91443978.7600 25337806.8900 38127797.4000 27580790.2500 17521761.8300 18030187.9400 16657621.0800 98033884.7300 68349590.4700 83507325.9500 66594404.4100 15220916.5900 19807651.0500 18396454.2600 16521470.2600 12365856.6200 14669330.5200 88437328.9000 86757673.3900 84205317.9800 61709214.5400 92261673.1200 103059970.5000 109970334.7000 121995842.8000 97260353.4400 99036504.9800 126628675.5000 125180206.3000 113214127.6000 126200171.0000 126270171.3000 127296247.9000 101407825.8000 100232558.7000 106677043.7000 85207490.4500 84142706.5600 3869.6347 13714.5411 138602923.8000 134084429.5000 135661673.5000 185484117.3000 179388211.7000 14941.5879 5843.7402 Glucose 71 9149624.8780 7079970.3720 7166033.5390 31581711.2800 7817524.5260 7397127.8790 10884192.1300 34655903.7900 9157340.0590 13754753.5200 10020593.3300 6379481.2270 6485822.8000 5956666.5930 36865045.1100 25714295.6400 30856481.9600 24968753.9800 5565565.3090 7231979.0590 6659401.3160 5949208.4370 4432765.7710 5372932.6840 33246199.5500 33392335.1900 31948689.8200 22697341.5300 35182022.2300 39590765.1100 42412332.8600 47672317.0700 37487008.9900 38157142.1300 49822202.1700 49425897.2000 44161765.3700 50238047.5600 50339846.7800 50435606.0300 39001999.4900 38414743.9000 41411874.7900 32345943.1100 32112785.7200 1045.2585 55943087.2600 53408751.4800 54761966.3500 80062939.8700 76044423.7200 1298.9903 Glutamic acid 102 174123807.5000 165541991.6000 173741655.1000 77226838.9200 170473387.1000 173711661.3000 179872587.8000 79332583.2300 141385332.7000 69888542.9500 104419158.8000 170945487.1000 177441176.8000 179888410.9000 83239630.1100 90247854.5100 101202744.6000 78872737.5800 165152947.2000 171742778.4000 147622024.8000 168529614.9000 173098836.7000 172282626.0000 82705886.6800 77966459.8600 77404892.0100 58937396.5600 75816670.5500 80176151.5100 80525929.2900 76167470.0100 76975426.2100 81815634.5500 81057866.8200 82981440.7500 72091849.3400 82739641.5700 83605974.9800 84957366.4800 86052793.4400 80197977.4600 78479772.1300 80493623.8700 76889790.2500 4887.5456 12391.2391 66846349.8500 58802870.9700 59614366.3300 25569748.0200 24973441.5800 33830.1687 10766.7851 Glutamic acid 128 88856896.0800 83383140.3300 86600755.4100 27062406.0000 89447154.8200 91404885.6000 95042218.4900 29379971.9700 63486400.9700 24811434.8600 40330639.4100 87909033.2100 93326685.8900 93385093.0400 29440715.0300 36158848.2700 41099079.6700 31250203.3600 82419728.8200 87320710.3600 66493441.5800 84132901.0300 88525517.3200 86939894.7900 28947526.0700 27564618.9100 28021917.9000 20188726.0600 28746058.2400 28862006.5100 28115564.8700 26333173.7300 28330469.2000 29455690.4800 29566330.2900 30093044.6600 25217058.0000 28258920.2600 30277051.5000 31656657.1600 31056565.8200 28226815.0600 28772216.2000 26999292.9800 26852840.9000 1121.1450 1718.0444 25755674.9200 21133794.9700 21371510.2000 8411145.0170 7242589.1060 9712.5451 3568.4981 Glutamine 130 101175.4895 130570.6058 113330.9686 82163.5425 120627.6649 122329.2588 131617.9202 84069.2377 107708.1271 202332.8732 120424.6279 123517.6876 131907.5248 118890.4785 75797.9749 294858.4629 211180.5689 308119.2487 132729.8628 114554.9482 114328.2407 117437.8594 121484.6812 105461.7337 94829.5978 99284.7003 89158.3526 56706.0664 73948.8277 98695.2273 107685.9188 112738.6331 77414.3305 86020.6398 133506.7677 128086.9594 128321.1131 118349.0094 152873.5192 134918.7493 85689.8137 86383.2072 98985.6941 89699.7112 89721.6275 399.3570 592.5758 149128.6606 136727.0230 139575.6091 205082.5887 204370.1072 579.1754 566.4325 Glutamine 84 57878257.3300 63871681.1700 64721723.7000 53105464.2200 68328911.0200 68569983.9200 68555302.9100 50840579.1400 68826334.8600 101064318.3000 71572834.2900 68006858.2400 70208278.4800 59287846.7400 52163538.2500 128425631.4000 103345298.5000 136035594.6000 68631484.8500 70087097.1000 67181511.8000 65563704.8900 67995759.6100 64304187.6400 54444764.0300 52821971.1800 50195422.9000 39912782.9200 47560488.1400 59450421.1300 65254576.0600 70897322.2400 52004906.9800 53474943.7000 76294887.6300 74870696.8600 66512663.9300 75599436.4900 76773273.9100 77586145.7900 50638083.2800 49976663.0200 51719838.9700 53928228.9200 51697335.9200 5336.1482 15445.2302 85637016.0500 80212250.3300 81364219.9800 101138915.1000 101760795.4000 37779.4039 6317.4135 Glycine PARENT POS 27317833.5300 25140793.8500 25676762.9900 3758576.7650 27421914.7900 25913652.4300 26523306.8200 3956650.7060 37855765.3400 32519639.2900 42458674.9900 25825109.4300 26292102.0700 26219392.1800 4024999.0550 28727765.2600 18211254.0500 32553833.9700 29143424.4800 26265988.6300 37942215.4500 26942226.8100 26906966.7800 25628819.8100 3916462.5770 3917065.4870 3971397.7190 3028705.9640 3772176.4810 4728370.8950 5525651.9520 5336606.5330 3816840.5470 3805115.1080 5490463.4590 6172339.8750 4663387.0110 5633348.8880 5501495.1910 5538036.4170 3391755.9210 3450152.2290 4633707.3070 4110183.6840 3981129.3370 45288.4470 61451.8585 4234482.4930 3850620.5800 4055436.3710 6554426.7930 6794732.3900 72987.1000 46073.6475 GSK2194069 344 495.1315 629.5277 411.6692 204.3749 479.5938 188.6987 323.9989 204.8282 329.5629 414.3451 488.2707 160.7663 365.0212 168.2592 490.7779 162.6551 327.0408 327.7050 822.5865 201.5686 411.4783 177.2663 199.1140 623.0313 328.6994 181.3867 629.0242 162.2492 322.8414 402.7939 200.9723 493.6924 325.3270 620.8515 1011.3093 GSSG 179 770559.3422 249453.9367 397623.0879 1091.4433 406688.0479 296653.9658 478330.6482 1357.8080 244505.1756 106713.4341 174182.0808 168540.5668 443695.5777 583552.8262 1010.9874 93432.7190 136842.6110 96097.1351 243971.5299 405283.8250 531316.9670 457830.8379 391361.5462 360814.8374 2384.8840 952.2069 99.0701 513.9903 224.7750 1142.3567 179.7282 27.9569 277.1589 128.7077 374.4220 133.7927 271.3258 214.0768 269.0277 108.6293 599.2955 451.7121 104.8838 272.6055 138.3986 196.3488 1960.5924 692.8513 307.7707 1350.3223 748.3066 551.5170 GSSG 306 8069432.6810 2632305.2230 4585267.9440 8236.5740 4517871.0020 2924011.0130 5144075.3510 9415.1896 2649565.5230 1006296.5000 1928210.8440 1559621.1560 4777981.8620 6187481.7120 12696.9384 991215.3973 1483606.7640 1019215.2220 2612311.6650 4223129.3530 5827050.9470 4803265.2430 4030603.9440 3859280.3750 17523.1582 5849.8191 1814.6419 3321.0642 2609.3264 9495.8903 2912.4439 1763.2806 2943.5094 2135.2122 6136.8267 2295.1111 3169.7167 2397.1931 2695.2503 3821.7407 8249.1591 2010.8686 1980.2277 4112.0278 5425.4799 3972.3143 582.3514 7584.4381 6538.2110 4846.2870 4471.3956 611.4690 1689.4304 4155.4852 HEPES 107 467237.2859 432262.8333 462855.7564 168981.9436 522283.5170 425128.9777 453362.0089 183884.0330 434013.2760 468695.8003 401449.4690 380287.6288 477964.4816 453680.0346 226378.3079 520998.7056 534699.0227 499595.5692 398496.7085 397594.8037 407389.9737 476288.4005 502782.7029 418400.6909 198798.9529 192012.6989 187268.9650 127300.0187 199722.8027 197534.2848 174629.8812 172238.4830 207106.9534 176646.5319 183652.3311 184300.9877 162993.0715 178786.4606 170879.7278 163328.1793 181561.2199 170297.1630 193381.6320 199919.8363 185064.5693 1179.6889 1038.4958 453.1843 1828.5754 460.6351 1715706.8550 1661852.2720 758.3964 3032.5091 HEPES 80 19146877.7600 18272963.4600 17870787.0100 6975630.7970 18335425.7300 18138054.7400 20694758.2400 7172262.3280 17027978.6200 18158068.0400 16584540.5900 16796427.6500 18290456.6700 16901623.2100 8419699.0360 21792326.6500 21646624.8200 20627842.3600 16069474.2200 17491820.4800 16326971.9700 18485380.6600 19179389.7200 18709258.0600 7389016.1150 7200769.6950 7048962.2400 4718885.2320 7175957.5430 8009364.6590 6823844.3700 7286736.8320 7823365.2180 7342462.6500 7125262.6970 7369163.1220 6710901.9780 7078490.9010 7531673.8860 6832989.5400 7641622.8610 7032391.6540 7222984.1910 7938920.8790 7271711.6640 2783.0678 1413.8252 925.9231 2096.2699 1909.7067 67375901.2300 64248212.5000 2800.3825 1283.1739 Histidine 110 POS 32882051.1000 31685181.3700 30395346.2200 71090037.8000 30709203.3900 30437225.5800 31156774.8500 70134953.4100 30095195.1600 55200476.9100 33937202.9900 28198805.8000 28728210.1300 27498247.9200 72253827.3500 83157612.7100 55753205.3100 95235163.5600 27850319.3600 30118672.0700 28256224.3800 29264726.7500 29776945.6000 29635508.1100 72282455.2400 68944683.7100 67490308.8200 51451835.8300 73030981.7500 79530929.8500 80934620.3000 84915954.9400 64468324.2700 67524454.9600 88201257.2000 85257017.4300 80816951.2700 83970297.4100 82772588.0300 83062799.5200 74176350.9000 74444459.1600 82036526.6100 69033683.1300 64125987.5800 5304.8424 14433.2047 88917991.0900 81756552.8900 86467637.2100 109974843.9000 112332896.5000 102612.5333 9768.4915 Histidine 83 1976256.6330 1932608.1710 1792621.4950 4498371.1050 1783273.4210 1817275.0980 1863105.5590 4447171.5430 1860546.1160 3420239.6360 2088141.8290 1671053.3280 1687746.3780 1634053.5290 4470147.4570 5198314.5450 3592744.8130 6204279.8870 1657986.3980 1833636.7810 1734481.0260 1718394.6080 1764536.6630 1678713.5470 4569799.8710 4241531.9630 4186855.7400 3080153.4340 4160414.1620 5407847.2520 4898961.5400 5720758.7100 4287109.3030 4450928.1140 5857520.3410 5805612.6170 5066988.9490 5369269.1470 5577485.9570 5468216.0290 4555014.5530 4550987.5090 5000748.6990 4437881.5770 4036827.1850 388.4673 1532.3505 5947128.3540 5415338.9830 5606212.9080 7830102.8020 7794508.8070 3318.6416 1058.9297 HMG-CoA 408 378007.0537 374906.1127 301621.5103 82.7384 309916.4611 307698.5617 385517.1394 162.8064 235291.0947 96243.5204 140648.7778 303374.0866 343415.4598 359772.7941 283.5733 110844.7651 69316.3317 86655.8601 293371.0839 313970.9938 224508.1309 335218.8636 281333.0269 289300.0451 345.7720 310.2556 81.9404 244.9791 77.0644 170.2681 233.0425 86.1804 87.6168 260.7618 352.6023 90.2431 313.8930 165.3613 87.5661 159.7226 80.9090 253.8521 251.3498 223.4243 229.7100 158.6023 85.1974 325.1738 86.1806 91.2186 248.1571 160.5998 HMG-CoA 426 171580.4802 163773.0106 136750.7016 81.8251 142802.3105 165312.5847 176656.1549 103301.5768 39767.1785 69002.0774 138334.3651 150805.8585 162092.6355 81.6076 43550.8982 30456.0976 39946.2708 139685.5330 157798.9747 97184.2288 148995.3976 137936.4746 138986.6882 167.5794 80.6959 82.3567 157.0645 173.9735 86.2047 85.2824 180.1145 156.9111 85.8599 Isoleucine 69 78775095.9300 71627909.7100 74537674.9100 44257403.7300 76405347.5700 77677079.8100 82560874.0100 47191328.6100 81099102.9900 128785786.9000 80725287.4600 75220998.0800 76544007.6400 73592020.6000 48816224.9200 198314097.3000 160323498.7000 206893205.6000 76405884.2800 74659381.4300 76731255.8500 77157922.8500 73947717.4500 73167936.0100 45779421.1000 47429977.1500 43424172.7700 31452553.3600 45253513.0600 66772131.3600 72058879.6200 77884944.7500 47389328.2000 51635668.2400 79099292.4500 79481079.7800 72741944.8600 83098537.7900 82323869.7100 80116462.8000 52361689.1900 54698886.6700 67288600.1500 45068052.7600 43082771.6900 6487.8585 5248.4302 84537461.5200 82393913.7800 83205079.2000 86826772.8900 86118867.3700 84164.6194 41854.8734 Ketoglutaric 101 24988766.2500 17387644.4400 23231152.0300 2183778.4940 25856955.4900 22172455.1700 19047297.0400 2363885.4630 14550521.4500 3926125.6630 11335641.7700 16068822.6500 23190728.4200 18090562.9900 2149463.8680 1564373.6510 1500614.0310 1581179.6650 20216201.3900 18699395.8800 18497526.1000 24840060.4300 28787130.4700 24933790.4000 2354250.4890 1995762.7670 2081134.1320 1318182.2900 2019906.4850 1537054.5240 1035130.3780 702010.2834 2108199.6170 2058547.4450 617329.9237 751516.1229 446821.6176 435252.6332 513837.5692 432389.0268 1991547.8350 1863343.7400 1506570.4560 2297924.0930 2246377.7380 26555.7509 70593.3860 205885.6462 124112.9520 156449.6775 37017.8637 44877.4074 16712.5187 63509.2458 Ketoglutaric 57 4243446.2740 3057704.2430 4109880.2710 453454.4362 4614912.9160 3918519.1560 3389254.1790 482759.3087 2539757.0610 798991.3496 1996061.9300 2875616.4910 4085093.5260 3093652.7210 459280.8177 391069.5476 443884.3553 461551.4053 3611119.3820 3185661.1300 3191870.3800 4203199.0720 5051899.1310 4360877.8690 516081.6804 457366.1007 377155.0754 380362.7731 419438.7162 316440.3820 264803.6359 287827.4023 511144.3783 437315.0074 197880.9647 184997.0615 130029.0729 176522.3220 150688.3345 115150.3013 427625.6303 361182.7642 476196.7445 492701.7433 519974.8336 20156.1839 70821.3063 91564.3927 107176.5940 84011.1641 33657.7191 99915.1642 37474.3751 52904.2992 Lactic 71 12486414.3700 10825796.4900 10595012.8100 8453406.4930 10758591.1100 8815675.1350 9542331.3420 6710991.2800 6682996.5010 3661653.9760 6810398.7320 6090418.1180 6744364.4960 6270502.7760 5729109.3250 2526409.6190 2143212.3700 2880882.7590 5316504.4730 6048707.6220 6074417.1900 11479336.7200 10810709.4400 11088509.0700 7935037.4690 8267408.0130 7749004.5350 5011826.4840 6261668.5580 5267481.9320 3616223.1140 1977646.9300 5851999.9990 5428223.1720 1651349.7130 1778143.4440 1240409.5560 1229841.6430 1234727.9700 1221946.0040 5865190.5530 5692440.7030 5266184.7790 8565878.1060 8348274.1130 2954.7259 16500.9876 9415.9487 18904.1586 46967.2346 13508.6337 Lactic 87 8164843.8970 7179453.6820 6912204.3670 5408917.7980 6804921.1520 5694378.5090 6337904.6740 4505635.0400 4209577.1380 2296246.5730 4344580.7630 4025247.4630 4405491.3820 4261681.8690 3727546.4290 1634508.4340 1399592.0120 1906022.8480 3487852.2650 3839010.3150 4105254.1940 7583276.7390 6900111.5900 7171036.0220 5273970.2510 5329979.3660 5092303.8690 3327298.8340 4123766.6740 3320566.1490 2319642.3890 1300248.3030 3717012.7500 3518803.2830 1073573.9500 1122242.9930 864959.0579 827649.3435 814353.1708 812758.1667 3864062.8410 3649988.2670 3412820.9470 5588259.0650 5404407.0000 29900.6460 24615.4478 25772.9476 28976.2014 26601.5959 2054.4821 2104.3248 52560.7241 52750.6157 Lauroyl-CoA 408 25475.3460 20830.9865 18805.1050 175.0095 20159.0888 16970.3831 36682.8751 314.6183 15117.6093 27864.6728 10834.3151 22703.8003 27634.2774 37383.3023 314.7632 9092.6264 6091.1109 16615.1602 22734.9668 19707.8287 19365.4092 21222.6720 21566.6382 13952.0959 480.4464 800.7285 520.5656 717.5347 608.9943 249.0324 708.8253 765.7866 313.7672 426.5031 482.5147 474.2691 218.5850 375.8624 474.2828 1117.0165 324.9049 645.9707 831.0638 860.4646 224.5403 490.2903 632.2221 596.5998 483.3896 868.0700 518.2531 1141.0736 383.2643 533.3831 Leucine 86 44991492.7700 103039064.6000 44870998.1000 25587178.5700 51460634.7100 44104103.4100 48899999.2800 27581466.4700 49340065.4800 89643529.7000 47315833.7500 53454369.1100 46353254.0400 45797718.7700 27307126.5600 144305514.8000 103001948.2000 151493790.0000 47449449.5300 45393335.6100 51192322.6600 47099620.9100 43389107.2200 42085697.0200 24204151.8200 26587456.2800 24907369.0500 17539997.3200 25153745.7100 43351203.5000 50221355.7600 55220402.4100 28235548.7300 29852230.9200 56151349.3000 55491790.3800 49842105.5700 58268792.2100 63736054.5300 58723858.5900 31142077.7400 34904032.0900 43459729.6000 25984685.6300 23466324.2900 4463.0535 1069.4620 57679393.7600 57175633.8000 56595483.6300 63392290.6400 57612571.2000 1172.5134 37848.2580 Lysine 84 18744902.8500 13481252.9100 12061373.7200 12711692.3900 19045662.7700 12971200.6800 15281668.2900 13509655.3100 29614498.8000 45877293.7900 20424535.3700 14571317.7600 11492340.1800 12135351.5700 14697721.3500 133852546.8000 91031925.4300 122703400.9000 17679299.0300 13753120.6900 18044709.7700 14026929.1100 13874084.3300 12720159.1500 17340674.4500 17106533.0300 15308622.0800 7674049.7710 15140175.6900 27627163.1900 33559887.8400 41115954.0800 16309065.9400 18730471.8700 39215583.2400 40718765.6700 33311219.7100 41360085.2400 40510196.6400 41785357.1200 17749215.2600 23333294.1100 29236097.7200 16788173.7900 15110550.6200 31870.0382 103640.1518 31129482.9600 33616207.2800 36197922.4400 82855207.5200 85849878.3400 125726.0602 56732.1161 Malic 115 131641739.6000 124311015.8000 123246297.8000 4037454.4500 127504333.6000 129725924.2000 129990221.1000 3850616.8120 67315128.8500 12204997.9000 46561544.8400 109609086.1000 120883422.3000 118859858.2000 4094338.0220 4577678.3480 4696389.6820 5796768.7770 102729664.0000 102196457.9000 77143136.3400 137993415.8000 131388078.7000 134567060.2000 3536734.6780 3297105.1300 3431497.5630 3202605.9060 4030095.8480 3162004.0990 3033604.3040 2264559.0420 3922421.4910 3516873.5830 2554834.7150 2410127.6910 2409833.2870 3690941.1510 4067398.3150 3557832.7540 4012956.7910 4200679.1110 3478358.4970 4164805.8740 3858930.3900 99717.1238 65154.1803 407789.2723 415899.8356 339853.8335 117365.7502 131795.1681 260110.7152 158422.6284 Malic 71 63173931.3300 57308042.8200 56114362.0800 1385830.2250 58932857.6200 59016870.8000 60057929.3300 1471120.9340 27165564.2200 4517497.4400 17616009.2900 48074105.6100 54555026.6200 54331569.2800 1496405.7700 1686715.0590 1716817.6660 2168511.1730 44459169.4200 44670775.9100 31259391.5700 64191733.2700 61453407.1700 64479306.3700 1346940.1240 1360482.6390 1248377.0510 1309266.9460 1472296.6050 1073889.3830 1005186.4800 817126.0037 1441571.7540 1427153.3920 913910.5884 1015651.6110 970311.4338 1381833.4690 1457771.3850 1418422.6060 1391854.8540 1571551.1620 1193399.8460 1560092.7300 1488725.1870 38016.6738 21211.6695 126306.4881 189812.5443 158345.8745 57671.9368 44009.5207 157446.7371 62085.7929 Malonic 59 1097071.2110 882424.0477 967395.6671 2109225.9340 2694805.5210 2663929.7890 3075083.7650 9276331.9120 62139621.1000 146852027.7000 129127632.2000 3653431.9650 3525501.6950 3536039.4330 15456376.1600 152744001.0000 172341009.4000 142399343.1000 12896924.9200 11403399.2700 53693162.4200 236239.5928 205511.7498 291868.6272 150698.4114 2567847.2900 2619535.1190 5194811.5000 8234473.8130 74958799.3900 86387247.6200 94018925.1800 16493501.7600 16670928.7000 103812879.5000 101553758.9000 96819980.1100 113461565.6000 114197343.3000 113432759.3000 40136993.5700 49934241.0100 76116645.4200 138989.8658 165898.9327 41149.7488 18604.7212 58013.4716 56998.8979 47548.7176 34680.9840 33146.8588 78678.1521 73853.1525 Malonyl-CoA 303 189430.8913 171648.1422 161884.4211 406.8558 168493.4110 199062.3266 214445.9522 606.0502 246140.0426 250106.5061 220817.7656 167138.9062 179505.5330 185195.5067 413.7286 220615.6156 96455.7251 226794.4430 193590.9430 170713.6586 237551.2026 146946.0659 164055.8878 153030.8759 186.9313 139.4053 310.0371 211.7600 210.6731 290.0444 112.2777 158.4818 227.3738 187.3452 266.2006 216.7089 193.6352 79.4557 131.6713 206.1282 118.2861 179.9231 44.2364 127.0693 148.3025 70.5041 92.0584 543.4723 190.1121 122.9280 154.4479 43.1379 219.2483 350.3174 Malonyl-CoA 408 154073.1644 122910.9018 122292.7105 314.9146 124232.1816 134203.7530 151762.2630 320.2193 167437.8967 173106.5125 157039.9061 114932.1819 117402.0408 142158.7251 113.5549 162273.3270 73044.8734 167690.7517 135945.8043 116692.6586 155256.9909 114687.4185 119760.1828 110352.4114 163.2219 214.9626 181.7263 88.4502 347.1712 83.5049 274.4340 115.7001 81.9918 171.3817 161.1140 176.7529 118.8204 216.2481 281.8817 110.8331 115.0785 226.1109 44.3916 514.6872 101.7104 239.0667 101.0537 371.3532 191.7040 223.4445 111.4369 226.3412 170.1357 194.0659 Malonyl-CoA 426 73708.8795 65767.4484 58908.4592 62469.0738 66034.8808 88561.0881 93089.4110 91628.1830 79043.8411 57156.0382 62150.7294 68978.9573 72347.6661 35402.2750 84150.6623 68342.7780 61943.4357 84823.2993 63838.6095 59146.8045 56241.4906 86.1060 37.9230 45.7232 Malonyl-CoA 428 157981.0563 147721.6961 138690.6093 316.0297 159986.7010 161584.5570 175732.6996 179.7636 212601.9563 204891.0943 196352.9063 134781.6115 149335.4986 158844.1910 185166.9000 83443.5659 197338.4989 158614.1084 139443.1906 197482.8953 118088.6761 134874.4308 128629.2838 31.9402 44.7740 138.7688 Methionine 104 104616913.4000 99679611.3800 105201236.2000 50665895.0600 103448700.3000 103347623.7000 109280445.9000 51745200.9400 107390232.9000 141495160.3000 109014509.5000 97435770.6800 100389824.5000 98943742.6900 53944398.8400 176706997.9000 147801027.2000 191307959.3000 102450021.4000 102012622.3000 105572512.6000 101469039.6000 104375129.8000 106177600.1000 51185385.1000 51485521.6100 47324567.3000 34795967.4400 48095605.0000 67679522.4700 71414344.3900 72303562.1800 52025916.2600 54137560.8400 74889645.1800 73427922.2700 67751350.8800 77981450.9700 77528634.3600 76756915.0700 55201765.0600 55523814.7400 63866199.2500 51633258.7400 49366771.7100 3602.1411 34897.1197 76664098.0500 73118965.3200 73293545.8000 80482608.0800 82644447.7400 19507.7206 6132.2061 Methionine 61 53635092.2700 49882602.7000 53138207.3800 23668663.6500 53355779.8900 52333194.5600 57907018.4100 23358833.7100 55674513.7500 85592307.6500 56825037.9500 48575877.8900 51418535.9600 49673831.1000 24000526.0400 119100164.8000 86943163.6800 131649256.1000 51758726.2800 51531557.3000 54897881.4400 52509257.8400 53634936.2100 54565651.4000 23501620.7700 24408315.9400 22132648.0900 15402382.0900 22371863.8800 31819404.0700 34003008.4700 35395325.6100 24396419.4300 25483033.3200 36819713.8600 36615169.6100 32401933.1300 38661135.9900 38411321.4600 37819907.3900 25309958.6400 26280264.1500 30402843.8600 23753426.1800 22724810.4200 427.3623 4950.3469 36896799.3700 35111913.8600 36332384.6700 39811825.2200 41563375.6000 5390.1376 1566.0141 Methotrexate 134 208.1089 195.6717 183.0807 169.2027 340.7836 391.7135 180.6281 179.3112 163.4992 654.6269 347.2464 201.2715 265.5896 186.6009 189.8893 140.8174 164.2916 138.4916 153.3842 331.3825 139.8507 263.3686 2099.8835 151.4842 1090.5443 1223.7056 Methotrexate 308 5188.8421 1464.3023 3059.2644 359.4905 835.3526 2558.7287 1413.9976 1531.9445 1173.7347 1523.9193 2610.2779 1402.5460 1294.0337 5020.4037 1046.7020 2192.2435 3520.9472 1912.2127 961.9493 1019.6508 1076.8626 2494.5675 1030.8203 1566.0845 1272.1475 361.7774 1364.3715 867.8474 1109.9228 1007.8373 1517.7991 849.9923 276.3908 2170.8029 1385.6781 523.7672 352.6939 991.3650 1291.6010 736.8184 972.7779 1653.7624 977.0707 1282.6603 912.9361 1326.8850 818.7998 666.5398 1295.1902 1551.2925 8118.4560 792.7411 6381.5451 6976.8944 Methylcobalamin 147 805.7240 1357.0055 816.1152 157.4122 768.3468 729.0662 2194.0864 138.4644 1420.7284 637.8197 1205.5336 1108.1096 928.0183 1591.1392 155.4892 807.1693 1258.8176 650.8125 636.7480 1273.2037 781.4338 796.0581 979.7394 2065.0362 264.9428 95.9037 182.9971 260.4799 139.6515 189.5285 129.7902 368.2094 153.0168 171.8694 141.1763 145.5019 181.0444 149.7159 156.5664 120.8399 284.5645 118.0802 130.0546 225.8334 154.8844 183.6033 65.6496 136.6655 87.0089 96.3528 376.0673 192.0693 71.4108 107.1042 Methylcobalamin 636 66.0989 18.9301 Methylcrotonyl-CoA 408 136142.7584 123577.9991 129429.3609 290.9830 152853.5706 155879.1489 166601.5514 211.0578 94735.7407 35515.3118 73556.7341 146241.4597 165394.2226 136741.9337 271.9773 23259.4403 16446.8309 31855.6699 162910.6221 141175.6639 110957.2008 139360.0230 146937.2177 134220.3669 619.4460 90.8346 316.1174 271.7579 90.3472 215.5467 106.2944 102.7028 86.5669 290.4034 94.5763 320.7332 107.4631 178.7997 102.4341 311.1558 108.7458 100.0112 106.7422 199.0116 274.0424 96.8952 94.7359 93.3925 Methylcrotonyl-CoA 79 1222618.8880 1136565.3810 1265247.7670 2213.1343 1335113.7730 1324209.0160 1554667.1670 3436.3973 841298.4911 335231.2307 636104.0389 1329082.0960 1357423.3320 1268166.3780 2183.2400 209782.0939 118596.3474 301549.1079 1287076.2520 1420864.1250 999784.2688 1298705.0200 1270969.4240 1333388.7400 3516.4457 2525.8310 1301.9165 525.9920 2027.9808 2279.6225 1622.3810 1436.7615 1792.7709 1324.1388 1171.0574 1707.0913 2164.8063 3072.7862 2919.9091 1830.2036 1082.5042 7965.6213 2384.4832 1760.7060 3606.6620 1270.0646 475.6604 3133.2867 1270.8555 2771.8138 677.2744 888.4706 673.1035 653.4188 myo-Inositol 161 14631359.6900 14081162.4600 15215068.1500 2177859.7340 16095524.5800 15927177.8400 17500202.3100 2153626.7830 11984049.4500 11969169.0800 10876654.6800 14263671.1900 16778782.3000 14917963.3400 2128364.3810 11866640.6000 12286632.0900 11966391.1300 15428486.7600 15513327.6000 14719646.4700 15257075.4400 15934199.2200 15403817.8800 2086817.8460 2053746.4760 1916582.1770 1613225.8000 2107794.0220 2041774.7640 1996821.5810 1980773.8010 2006130.1710 2041083.1970 2040267.2760 2064609.4910 1790249.6100 2011818.8740 2212329.9610 2090212.6230 2112672.8780 2095661.4870 1999197.4070 2143349.9630 2062905.6710 13300.8513 28095.2756 2200679.0990 2083528.4510 1976654.5910 2018908.5610 1956177.3420 11418.3262 6558.2083 Myristic PAR 791567.7975 587163.4849 621912.5767 141914.8299 878838.7005 650740.3709 737251.3844 163273.8496 597680.5772 589272.2409 579006.1805 579495.0579 862162.5851 750464.8835 161844.8047 390082.3564 623541.4214 393227.4236 598170.4821 601220.6785 669164.9263 719449.0397 740435.7389 647443.9149 190753.9427 162275.3194 151027.6636 140228.0167 173777.5738 124343.5152 114548.6814 82977.9781 163326.0782 151121.7068 88017.0116 101111.9066 69267.5063 322272.9706 292894.3061 319908.5811 151667.4297 156353.3197 146062.1232 177380.5581 165537.8928 38161.6028 35869.4530 111626.5721 125756.5807 110838.0585 182281.4597 146768.6699 144121.5671 37989.2931 Myristoyl-CoA 408 113968.1072 77909.9179 72493.3419 315.0955 48252.0363 60036.6907 85480.7431 324.0238 48205.7542 70536.6773 52750.6291 45158.6800 86096.2008 102896.2263 396.0135 27714.7161 21051.7770 42644.4557 64511.9248 66599.2017 58704.4629 67387.2526 77635.6979 50760.8803 648.3238 161.5136 349.5619 485.2640 214.9672 241.6604 437.7669 943.6904 295.3924 621.1946 512.4914 429.3940 437.8341 501.1441 530.0951 686.3825 471.9827 462.4687 946.7880 393.9164 567.7296 345.3178 484.7705 413.2917 435.6133 324.2777 509.1391 472.3131 309.9786 780.4038 Myristoyl-CoA 428 154111.3805 91086.0930 109413.7964 80.7721 94264.8429 96195.7242 127909.9134 241.3190 101865.6675 113097.2786 81718.0743 84601.8108 121694.7801 150664.9297 175.8814 49402.8197 33629.5013 51219.4008 84094.3818 89171.2462 83527.2860 83966.3164 107773.4446 90136.9771 253.9236 85.2261 87.1912 162.4436 79.1922 86.9162 177.2652 176.0588 329.0790 79.1810 265.0728 80.6012 346.4072 159.3346 157.9964 347.5112 82.5673 NAD+ 273 12213867.4500 11867563.9400 12923969.9600 866.9765 12970184.0800 13045502.1600 13645601.6900 647.3042 10541141.8700 9955937.0640 10942549.9100 12220594.8400 12702189.4500 12783872.1800 6686015.5490 4070778.2340 8288490.3920 12141082.8500 12292414.3700 11573336.5500 14434680.7300 13121973.4800 13452424.3000 1397.7074 1494.0180 581.5321 411.8948 303.1495 357.1677 99.8896 601.5591 165.9103 NAD+ 428 63096820.5800 68390046.3400 69281182.6600 14436.3880 70562906.2500 71030941.2600 74185207.7500 5791.8516 60579967.7800 53472929.2300 56673755.1300 65894228.7800 68716535.6700 66144800.9100 7147.5253 41333274.6100 24989164.9100 47784790.1800 68054472.9700 69456575.8800 63063264.2200 64669105.2100 69321540.8600 71262926.1200 16968.1921 1891.5212 1036.7657 396.8807 1309.4679 1105.2496 593.9689 1959.6264 1281.4235 926.2076 2680.6807 906.8202 400.4231 32188.4805 35978.2155 31440.0660 1926.7524 940.2988 1527.8337 3038.8623 1544.6812 484.7502 2594.8096 585.9754 553.3802 3321.5790 97.5003 2843.5577 1189.9980 NAD+ 524 48141244.3500 51065828.0100 54374487.9600 6194.1400 53637637.0400 53729758.9100 56644062.6300 5619.0097 46192643.5600 39208465.3700 42868111.3400 49924282.3300 52568480.4300 52748140.8900 5295.3882 30039147.3500 18457707.8900 36264782.5900 50939451.0900 49344004.2000 48217894.0800 48474205.5500 52412936.9200 55337588.9600 16074.2888 5600.0752 1691.9403 1315.4120 2427.6782 4699.4929 3467.1980 2643.0913 1797.3324 3514.2763 3687.3231 1736.9884 1164.9548 24609.8370 24215.9493 22399.3359 3375.6537 4572.2391 1482.6375 2173.0226 2132.6160 1053.6772 788.9059 4186.3724 2932.7240 1040.8669 2818.1969 1428.4738 2659.3550 2152.8885 NAD+ 540 54875247.5700 53452120.5900 58214906.6800 5468.4806 58272443.6300 57586182.7400 60773000.1000 7141.8306 48793539.8300 45012988.0900 49203503.1400 54981018.5900 58317380.9400 55726714.1900 5850.0352 31345842.3200 19050848.8400 39652130.6900 55067285.3600 55528162.4600 52849290.5600 63022828.4500 58922379.2800 59985321.0400 17850.2023 4961.1624 3584.8640 2711.4761 1728.1736 4988.9708 1482.8646 1418.5146 3283.4245 2300.9433 3233.5128 2957.0929 1535.8835 22345.3437 25988.1679 19556.2740 9421.5474 3413.1505 4799.0938 4226.3646 1912.8685 1948.2167 806.8351 1894.6905 1676.7117 2286.8412 3880.8961 1711.3375 1803.5436 2015.7537 NADH 335 3167808.7290 164505.3600 433813.1872 889115.1228 345151.1648 392817.9871 842048.9732 667202.7762 687707.5813 228339.9420 1175340.7300 1022506.7380 496153.1088 262714.3622 351729.9278 653305.6780 784684.8167 1414033.0600 1638959.9400 1705005.1010 676912.9472 NADH 348 1385051.0920 139086.6979 286306.6865 504298.4601 238957.0772 253082.8802 449327.0104 410788.1112 393782.6565 172182.4412 673266.4163 553113.4109 274316.5678 174673.0456 204730.7044 396086.9477 465389.1877 764695.6623 740735.5043 931673.8393 383679.0714 292.1880 89.3836 NADH 408 10554056.9300 698450.9965 1563275.3960 510.0036 3113102.8480 1262438.7910 1447092.3330 463.3420 2869026.4500 2238596.3340 2280054.2910 893784.3462 3987723.3560 3446638.8900 606.8098 1745870.8460 940600.3474 1197608.3200 2378944.9070 2689271.9640 4604648.0150 5612726.0290 5928694.2390 2327979.3890 638.1717 299.3676 581.0509 380.7715 611.5594 596.4801 1558.2982 285.7571 382.2235 935.3045 550.0094 395.5056 850.1164 280.6738 287.2109 574.6640 404.1855 199.9933 521.2838 1002.5403 365.6780 456.5588 317.9149 364.5571 489.0943 282.5309 382.7075 473.1156 811.2295 162.5645 NADH 649 3410879.2060 221617.9508 572000.4293 659.6015 1121172.8130 450923.1961 506133.9971 2688.9398 1049016.7990 938251.5329 865376.8770 316740.9353 1482721.7280 1277017.4470 617.7247 658415.7012 409821.9872 411029.3249 867483.3799 1013938.7520 1931811.5430 1757298.8260 2190868.8780 826832.7129 2067.7349 1076.0886 517.6290 617.1431 381.1344 687.5131 1087.7857 512.6466 799.8099 993.4673 504.4142 297.0869 594.9713 682.7100 816.3410 187.1415 1114.2186 1792.6806 1346.7662 779.2081 767.8657 407.0925 189.0556 288.2219 596.7712 758.1562 482.7284 1228.1061 285.4488 552.7499 NADPH 328 10466.2766 15335.4349 79948.3854 435415.9826 13873.2802 13252.9554 12296.0867 81310.9777 140365.3863 215885.5218 479786.1132 7373.7076 19418.2513 39562.8766 14123.9726 314707.2580 478027.0742 499514.0499 571691.2419 527911.1607 379991.8573 36.5367 NADPH 408 64122.1278 73479.8064 324047.5798 574.8153 1952564.9830 79024.8023 85059.9998 150.8240 71246.5239 351512.5427 603149.4880 976609.4206 2107930.0350 55972.0399 236.5719 100459.1815 171445.9224 58662.1605 1397966.0400 2076791.6000 2268632.6300 2575128.9080 2280021.2080 1701267.5570 442.7916 134.4200 180.7400 181.9358 161.0207 124.2240 301.9937 183.7074 160.2077 190.9079 260.0048 259.3548 247.9267 257.0772 246.9578 295.6692 138.2887 261.5420 120.0999 191.6373 163.4906 177.7532 72.9898 163.5808 167.9888 226.2456 81.0892 111.3392 207.8025 113.2548 Niaciamide 106 402575.8050 359732.4620 371961.7653 388546.8556 320604.1653 365640.0860 395325.6375 443112.9460 293256.2672 283988.8466 291917.6020 264923.8515 243232.5325 287743.5262 421549.6696 359258.8818 314939.9054 362785.3309 288085.3857 290630.6306 224153.2795 362609.9275 289315.1866 375937.1184 472450.9321 457050.8969 441876.3375 285138.5774 450221.9308 533401.6311 488776.2211 575431.3455 405909.9342 423100.0637 612564.1617 607509.0539 553163.1717 645788.3089 674573.8434 649641.8961 474481.1153 467436.4720 512007.5278 518653.3542 469017.2283 14507.7270 12373.8058 484655.3135 451649.5490 530399.6282 1297272.8010 1366287.0010 8913.7225 2423.6320 Niaciamide 80 20160355.0000 15713290.3100 15481934.1900 16592533.9500 13437059.3700 15389713.1000 17013399.9600 16674410.1600 13856906.3800 12267731.1400 12586465.1600 11312825.3100 10388987.7300 13964791.8900 16765705.6100 15953717.8500 14604893.0500 14891901.5400 12517847.4600 12661198.4800 10372157.4700 15519765.8800 13088051.6600 16246746.4100 17908052.9100 17716688.5000 17554429.7500 11825699.5700 16470246.1600 18156534.9800 18446281.5000 19871538.8100 16287083.1900 16648033.8000 21247073.8400 20280667.5200 19878637.1900 23763341.7500 23700523.2800 23425141.6600 16830473.5400 17265102.7400 17962769.0500 19413544.5500 18936905.9800 68649.8206 57389.9331 19768601.1100 18576690.0200 18852945.5300 35470920.2800 36056955.2300 180881.2056 9019.3995 O-Acetyl-L-carnitine 145 11230344.5300 10711333.9000 11332343.0700 198627.8589 10788421.6600 11510172.1800 11832690.9400 183322.7873 10163823.1100 12201910.3000 11525359.9700 10494477.3900 10829161.9000 10818515.2900 198147.3558 7401005.9520 4649306.1380 7532498.1080 10641994.0800 10695199.6400 11376050.6000 11682215.2900 13189838.0400 13411379.2300 179823.6788 179124.9873 184925.1059 114602.5476 166617.4506 250648.9608 227531.7863 171358.0115 205904.7519 193628.1324 120415.1412 153645.6403 108519.0124 132303.9471 123847.0306 133425.8666 198829.6014 196554.8901 235644.4043 201177.6246 185485.3009 3677.9794 3101.8948 1936.4927 51.6494 6916.4933 489.1885 O-Acetyl-L-carnitine 85 299291004.2000 296580035.9000 301951156.7000 9374687.0600 293980320.8000 306107902.8000 309514043.2000 9627253.9150 288269169.1000 306774627.6000 306730859.0000 287394498.2000 295527179.8000 302759574.8000 10180499.4200 253966021.4000 194129516.1000 261216036.6000 293525429.0000 294392238.9000 297523390.9000 298721332.9000 314930220.2000 320552364.5000 9391719.9480 8705545.9040 9711019.9450 5705958.1680 8669812.7780 11756761.4700 10916043.9100 8605895.0570 9883530.7580 9872178.2000 6862205.3260 7316985.6220 5552883.3880 6864600.2790 6584066.5430 6371147.2250 9876154.5510 9621774.1640 11306374.0800 9895004.8790 9316156.0330 2184.6357 836.0973 86170.3146 85712.7283 84564.0412 1052.7524 3242.8853 143112.3274 2197.7879 Octanoyl-CoA 79 21008.4269 25121.1061 18715.3666 316.0114 22913.4882 19750.3707 34020.3426 653.9563 18493.7714 12797.9155 14068.2655 19962.7745 15944.7847 20311.3967 443.5286 17632.3920 17149.3959 12149.7836 12048.9535 24286.8518 18030.5860 20347.0508 16808.5607 23213.9709 959.6131 619.4173 307.4961 325.5512 204.6635 256.5257 787.1812 378.4900 452.6306 202.3502 605.0946 417.9064 1038.9096 404.3027 927.6471 298.0895 104.7802 543.2343 242.7398 281.6512 296.3322 203.0784 340.4947 512.0911 406.7055 93.1748 1307.7628 286.1743 Oleoyl-CoA (18:1) 79 737717.6914 333116.5862 333762.6093 869.7571 390414.3429 426784.5881 485066.9384 743.3844 262498.1533 370687.0874 217733.8244 269407.6707 433775.3973 652611.8601 1135.5596 124216.9607 64405.7550 148194.0642 360310.4536 286106.4887 293450.2049 433586.2669 292024.3204 329819.8187 386.3416 390.6468 1011.5268 701.4345 389.4453 243.2212 790.7216 724.0621 475.1425 862.3682 877.2937 785.1025 667.1372 399.2171 719.5189 630.5703 395.5478 790.8763 525.2122 606.1999 753.0408 467.5392 405.7449 768.9023 429.6699 544.4801 629.8095 724.1360 315.8177 587.6660 Ornithine 70 37033741.2700 33439666.0900 33445014.6200 17918926.7300 42361602.5600 31719336.2900 31586729.8700 18125465.3000 29365641.3400 22169576.0800 15906011.3400 31034847.6200 26861319.4700 24299259.3200 19808132.1200 46339762.2700 30000803.2300 37531976.5500 33075124.6800 29071365.5500 21148996.0200 36374268.5500 42451792.5200 37935452.9900 19713506.1500 19116158.5400 20244810.3300 11124590.9900 18171621.0500 16945158.1100 12210333.2500 10775897.8300 18665977.6700 19061816.9000 9431495.7040 8932591.1420 7204526.5520 7415767.0510 6858125.0520 7054846.4640 21480093.4200 20214322.9100 16842484.6100 21463323.7300 20253498.0100 25900.2341 25133.4756 1062512.9160 941460.1830 1007913.5610 32171.0022 56083.9160 59763.0134 17559.3514 Oxaloacetic 87 186673.6377 352492.4307 300412.9979 24305.8270 175779.5153 403766.9365 359590.1662 15773.6254 104972.5312 70490.8513 67670.7351 295560.8289 248193.1575 276378.5737 18477.8734 2290.8362 6169.7267 12584.0474 282677.2801 149064.0707 155509.2015 98543.3857 163084.2536 225612.6891 13467.6640 1559.6921 1312.3967 8982.0748 1147.5119 3590.3675 733.4881 2007.2139 112.8467 678.1124 290.0257 5272.2228 4105.5565 954.9800 1047.1682 545.9274 6149.0860 10200.8652 819.8071 8274.4967 7825.1490 1242.8888 999.2689 1343.9176 6602.4353 758.3874 4696.1616 3795.6998 1849.5993 3016.3451 pABA 120 10269.0672 5099.8546 8528.2547 2011.8707 40579.1730 6499.5023 10745.9082 5115.0264 13803.6731 17770.3000 4942.0824 4295.3482 6106.4073 9198.1509 3362.4356 139062.3777 200136.9734 87078.0545 5412.0221 5538.6279 10218.9381 4182.1505 7569.1138 6127.5927 7033.2420 11495.7863 3609.0395 10081.8751 7826.7890 6422.3741 14387.0511 110110.1911 7299.6351 6749.7209 275145.1557 195924.0383 298497.8856 616603.4286 649162.3429 633270.1064 8660.0092 9504.7528 7001.9311 8169.0301 6141.8923 3673.0212 3475.7461 781547.0259 724103.7105 745407.4006 64800.9641 65430.9444 23196.3216 7101.9131 Palmitic PAR 14856742.0400 8649306.4030 9704656.1240 7147918.2740 17140973.7200 11056647.0100 10440096.8900 9522734.4190 10554915.4900 13246917.3000 9554221.2030 11164027.0500 20627136.1700 14606603.4400 5608592.6560 9472258.6200 14456804.7400 9022154.8530 11187306.5100 9551547.5600 12490470.2200 12208586.0300 11682297.8600 10091313.6100 3568200.9080 5244749.6760 5312243.1050 12646599.6400 17966073.3000 2734610.1730 6712429.3720 5692033.7250 4073806.7650 3268960.0090 5132670.7600 6314184.3820 7232456.9250 9687849.9250 10558658.3800 8662130.7880 3176184.1670 8440785.1520 3718681.4290 8011601.8950 8132088.1510 469381.3912 439889.0297 5752620.2560 4859573.6400 4623694.5510 503129.1720 387119.7484 5677001.4360 684870.8296 Palmitoleic PAR 2896754.4310 2083188.3940 2185330.6880 419038.2260 2572752.9340 2526440.5160 2687402.9910 424426.2033 2461304.8680 2094086.0790 2209827.4230 2256340.3440 2873560.7180 2826734.9950 399929.7496 1836633.9380 3451087.0350 1713346.2950 2490196.7490 2501333.8740 2577232.3690 2514358.1630 2432882.3620 2410814.9410 369428.0164 382715.8136 356963.4658 312346.9792 435905.4139 332199.3856 350587.6574 297212.9850 393076.4927 417134.4893 309549.8597 338114.5901 346551.1585 3496188.7720 3471870.1360 3562942.5870 419579.4015 449072.8020 380359.4119 384339.7281 376019.7258 56945.0201 38810.8087 426289.1498 416860.5816 443112.8948 24294.9045 47928.7934 271018.4156 112026.2918 Palmitoleyl-CoA (16:1) 79 402546.5688 216308.1829 194141.2970 1050.5265 228578.0730 213327.4975 297430.6842 544.3808 115120.6509 155112.2926 102624.0256 212474.8057 270550.6911 403933.4532 340.2470 62349.6953 37652.0960 73222.4707 204429.6549 180932.2106 137620.6461 276312.6612 229145.4340 203218.7942 235.5707 646.6325 403.0496 511.3209 636.6555 293.3810 504.2003 492.7059 437.5806 903.5942 872.8849 1106.8159 1013.1056 481.9776 549.0800 340.7223 166.3492 393.8776 275.7216 719.2804 328.4383 687.3492 968.7700 517.3422 1423.8619 331.8438 614.1794 344.0570 540.5529 1324.3138 Palmitoyl-CoA (16:0) 79 750555.2844 318455.8218 456123.2493 408.6024 388863.3887 338070.8124 475381.7225 395.2450 297523.9879 427733.4406 281956.6543 280660.3630 398670.3996 548838.8197 971.5063 124880.7415 102992.9279 189551.9978 321076.6676 331373.3183 362206.0252 506933.8661 439716.8863 386623.1759 506.3625 552.4840 559.4389 543.2338 405.9368 685.3361 279.0781 649.6546 848.0910 1121.4467 1014.3093 711.7108 966.3995 527.0782 162.8114 1269.4533 863.8550 429.7227 1002.0277 251.5154 532.4876 293.9889 1264.9701 513.8619 774.0692 311.7985 457.3410 514.5526 906.2228 619.0638 Pantothenic 202 19147990.0000 18734718.2600 20195140.8700 3368378.4780 19017111.9000 19297740.1800 20744604.4400 3307754.6170 15788019.8400 15339992.5900 15417082.1300 19237700.7800 18931345.8100 18866316.5000 3360225.1300 8040831.2760 4199590.1030 11682930.3500 18184913.8300 18203216.0700 15554879.2600 22146034.8400 22277615.0700 23182049.2900 3428668.2090 3276110.4760 3285267.5200 2247133.5240 3184370.9470 3647640.8010 3386441.7340 3604956.4340 3492078.6970 3284964.2980 3644186.6080 3680203.3430 3448900.5600 3803236.5600 3736989.6780 3804317.9760 3227478.6400 3416607.3700 3592458.0660 3319575.3360 3290079.4740 453708.3380 465247.1940 1739988.4300 1678478.5230 1676414.0990 13363087.9400 12154752.1100 344078.7330 337365.6035 Pemetrexed 297 1250.5133 438.3121 1029.9290 760.6238 1717.6945 1439.5937 866.1376 1703.6710 635.9498 485.9527 830.1962 975.4175 487.3849 994.2210 733.1727 738.6598 541.8555 301.5932 628.5299 630.6891 240.3317 427.6036 1082.8498 1032.7381 978.9119 1449.2363 1477.0328 1478.4584 761.1085 428.6675 570.4945 1795.2617 1078.6914 643.6160 2045.1545 1123.6439 1502.3788 958.3866 1691.6354 875.1380 371.2352 767.0400 387.0429 774.6503 1841.3563 1540.4329 2288.4538 964.3131 1108.4270 1887.8780 1107.7623 922.5097 2304.2611 1567.8852 Pemetrexed 321 436.6259 659.6637 225.2488 238.6208 287.0441 190.2791 554.3059 187.3308 570.5567 177.2701 178.2259 214.0936 179.7844 188.3559 346.0220 191.4956 185.8849 371.8915 160.2954 354.0350 191.3704 193.8894 529.9468 175.6011 Penicillin G 289 14942424.1700 13182405.8700 12027940.4700 31318560.0800 11965008.0800 12431951.8900 14942857.3500 31082719.0700 11149999.5200 8918956.2750 8272371.4890 9594438.2500 8603896.5760 9408522.5760 30800551.1500 9680030.1270 12090171.1300 11879797.1900 7594512.3680 10013552.6400 7542673.7760 11646753.7800 8106168.6520 10107710.5500 30701832.3400 31834359.0800 31227807.5500 22100251.1400 29503709.3100 30646279.2300 29317551.7200 30087583.0300 31418891.3600 30777489.8300 32378255.8600 31119552.2000 27930957.4500 33888700.8700 33670815.4300 33637836.6500 31410803.1400 30854784.7000 30253474.5600 31903591.4700 31631420.7800 5802.2000 6719.5000 49114187.9600 46583606.1700 46404032.4200 2596.5000 2428.6000 4542.5000 3479.6000 Penicillin G 289 POS 42299556.4700 38362885.0600 38293412.7700 87600123.9700 36722632.1200 36506845.3700 43301908.7400 83214471.1900 38295677.2700 38821395.0200 35757805.0300 30697154.7500 28553091.2600 30083338.2500 87792421.2800 44350723.8200 51188667.1200 46659489.3900 28624406.8600 34289357.6000 30784772.8600 31877198.2200 28267696.4500 33300064.7800 85296660.8700 84616815.5700 79088390.8200 71051331.8000 85755528.6900 85515875.6800 87852760.7800 87826114.9100 88264004.1300 87339577.1600 88551449.3800 88394514.4600 82832985.0900 92219259.1900 89929894.9300 91679407.1500 87571083.0000 84210504.0800 85686533.0700 88018920.3900 89232314.2600 2398.1000 3100.8000 105916178.5000 99520667.8700 98039612.6800 1860.8000 3792.8000 1197.0000 3034.8000 Phenol Red 195 1936882.7000 1736707.2000 1644926.0000 7320790.2160 1552992.9000 1563854.3000 2291637.6120 7556873.3830 1523084.1000 1384316.3000 1399145.5000 1142484.0000 1071219.6000 1199736.8000 7187057.3060 1727755.9000 2407894.5460 1900595.1000 1039520.8000 1402176.3000 1009664.5000 1341725.2000 999163.1000 1346757.6000 8083141.9210 7308211.2390 6864648.1800 4338418.4520 7243652.1250 8115861.7560 6669899.0320 6875019.4230 7203175.9320 8129032.6060 6986652.6940 7566013.9720 5577876.7650 6829753.7690 6703927.4290 6209365.6680 7043998.7430 7122257.3350 6708258.9690 7442296.4680 7484575.2940 7048100.4970 6718382.3090 7128980.8090 14397790.9700 12548229.6700 Phenol Red 93 3135283.5700 3023033.5170 2500805.0960 12526616.6100 2588257.0450 2607576.1310 3409599.1120 12088599.2800 2502388.9000 2345610.6700 2206659.4000 2038793.2000 1669618.5610 1855376.5170 12588114.7700 2945490.1040 3783325.2360 3191679.4770 1831517.9000 2153798.5800 1659263.0000 2224224.9800 1494938.4430 2158262.2000 11838684.2200 12867709.7900 12084194.3900 7847775.0350 12216396.4400 12054953.9300 11221322.0600 11371406.0300 12239440.2600 12232714.4600 12331571.9300 11553260.9500 9409177.0100 11008363.7600 11044041.9700 11209927.9100 12158206.7000 12233736.6500 11605003.8000 13119893.1400 12657587.7900 486.7000 11831221.3300 11500983.1700 11880154.1300 21100304.3200 20370075.4600 1018.7000 407.6000 Phenylalanine 147 18493444.5400 16668501.7600 17265148.5200 6017457.7960 17864304.5900 17756471.6100 19437902.2100 6190619.1270 21128605.0500 44676034.0800 22033185.7900 16512677.5800 17857000.1700 17035067.1400 6597592.7670 80224097.0400 44736519.7200 95834295.0700 18741696.6400 18216856.6500 21286165.3400 17879708.9000 18343843.5600 17853130.0800 6139409.6950 6298791.2040 5683339.1310 3813459.0230 5849634.1130 9602502.4250 11065545.1800 12481839.8400 6193519.1650 6607143.2920 12834229.3400 12896749.9400 11080789.6200 13225174.4200 13320120.7100 13079130.0900 7197264.8430 7872088.4440 10240158.8300 6015822.0580 5598289.4030 2048.4855 1808.1511 11980693.1400 11611934.5200 11410892.6000 20261348.4100 19281630.9900 12554.8723 3850.2419 Phenylalanine 72 7472021.2770 6738606.8430 7067441.3660 2551373.7830 7240938.9150 7208120.8810 7708565.3280 2597968.6690 8536273.0030 18226972.6200 9142306.6700 6467498.3640 7127449.1480 6754815.9640 2700145.2260 33878366.4000 18555467.4800 42642349.6100 7544893.8610 7314037.3420 8764315.2800 7306125.4860 7420702.7910 7234383.7640 2521129.0680 2569078.3060 2327797.2670 1605252.4580 2347759.1200 3978850.2750 4585224.2520 5099121.8750 2532128.3340 2733914.2160 5215397.3590 5259829.8210 4488647.1480 5368563.1350 5529023.6120 5307017.4680 3013073.0590 3197951.6040 4057359.8610 2479056.1390 2330694.3390 4921893.9520 4622881.0260 4734303.1120 8722459.2120 8422426.3010 7901.5617 879.1193 Proline 70 53193359.0700 51213099.1400 49797992.8700 15902730.7800 51144280.5400 49356521.3700 50477644.3600 15219724.8300 47115557.4600 24517156.9100 40643310.3600 44756181.2000 47498275.4300 43697685.2100 14900129.0700 33538820.8800 30642454.0600 29832210.9600 47324282.4200 46316342.2200 47198837.1000 54351951.5800 51531431.1700 51169265.3700 16163057.6200 16116823.4400 15708987.3800 10268148.2000 14632380.4800 15609527.7300 15024286.4500 16024809.7600 14941605.0000 15254165.6700 16580911.3900 16001474.4500 15290956.7100 19153549.8300 18737946.0400 18847473.8100 15434776.4800 14588474.0700 15353332.3200 17132896.0900 16044530.5700 3324.3579 3160.1135 19259656.5400 17957174.2600 18271084.8700 17260700.4800 15872479.8900 33020.4463 29557.6702 Propionic PARENT 3078226.9300 2837392.2730 2705509.2120 362479.4472 2631949.4550 2640085.8720 2957588.2540 1195203.8880 1447165.5780 38863095.2700 423729.3383 2282561.2240 2300592.6450 2152384.1320 1037053.1610 2636.7056 12687.0170 16973.3072 1905014.4970 2183876.2790 1666510.6220 2850259.2840 2720271.7600 2804650.2550 1420561.1800 1351085.1360 316515.6709 6013.1323 1153421.8550 2223.0094 451249.6652 275166.3699 396341.6535 402671.6844 268678.8925 222121.6108 3262.4255 2246.4646 194796.4320 178607.2487 6371.6369 1580.1668 765899.0019 443222.7489 1423574.6220 6825.0389 3894372.6630 50305.4558 14497.3461 32045.1380 113263.9801 75758.0188 3751.5940 19505.7943 Propionyl-CoA 408 60560.2953 60086.4887 56882.4659 485.2336 57485.9889 61236.5081 69345.4580 848.4166 71486.0396 39549.4573 60484.6208 59608.9042 67432.5330 69764.8301 671.2716 14056.1953 8121.8896 28623.8158 66194.4185 60347.0871 74022.3534 56238.3143 56695.4247 61607.6692 293.5789 899.8654 177.8621 850.5679 557.0292 2037.3103 228.6382 398.3066 557.1933 566.6402 248.1450 1591.7753 223.7664 192.4638 191.2222 346.8187 390.8801 794.0992 227.6690 415.5247 309.1292 334.2025 424.4249 189.8882 442.7249 330.3997 548.8670 515.8197 283.5084 438.0967 Puro Heavy 121 2708.9420 3443.0563 2752.1270 661.8592 2958.2543 4308.4580 2165.2388 2260.8739 2057.3565 1663.4638 2391.0113 983.3114 6306.5036 1656.6126 1753.7217 2878.9595 1300.7872 2916.4253 1631.9073 3836.7403 1467.2839 3643.2948 2388.8671 1923.6643 2518.4504 658.1564 1448.2867 819.3085 1347.3949 2435.5870 2500.7411 1743.1556 1324.3693 982.5550 662.0892 827.8133 942.2430 2267.5719 1337.5847 1839.1554 2842.1757 1322.5044 1024.7124 823.1919 1373.2856 814.1731 2506.2842 621.6410 623.1549 613.4918 1050.1317 620.4136 1631.4276 818.5406 Pyridoxine 134 15504434.6400 13740187.1800 13654290.8800 17007171.0600 13485254.2400 13119104.2500 15773405.6300 17233549.4100 11933988.6800 10409152.4400 11223538.3300 12232128.0900 11487337.8400 11169438.6300 18685630.0900 10518544.1500 12297872.8000 11314823.8700 11306878.9700 11800672.0200 10414857.5800 12457452.0600 11097727.0300 12339638.8000 18233476.9100 17527376.3600 17740258.0400 11625349.6100 16766851.8400 17769874.1100 17383983.7600 16884692.7600 17649129.7700 18555928.2500 16533766.2300 16910778.2300 14258290.6700 18178294.9800 17877890.3000 18123783.1000 17712149.0300 16936728.2500 17132246.6700 18292744.6600 17266056.3900 897.0915 24114752.1200 23078445.7700 24347104.3600 46965218.8700 46254135.6700 13541.4885 1408.9985 Pyridoxine 152 19917101.6200 18042046.0600 17467175.2900 22580286.8900 17554164.2900 16891083.1000 20140473.0800 22117956.5400 15697091.0800 13691283.1800 14364981.6900 15572855.2600 15010065.1900 15117413.5800 22899470.0000 13550435.7200 15830424.5500 15064250.6200 14456633.7100 15475431.5700 13422620.5900 16500956.0400 14755373.9300 15728101.4900 23058286.1200 23860204.0700 22781452.2700 14643327.8000 21685072.9900 22795588.2000 22084356.5400 22112444.8000 22665866.7000 23724642.3500 21504110.1800 21036970.7900 18723613.9200 22857602.0800 23583885.8100 23197555.8900 22241502.2200 21886306.5300 21380095.8400 24287002.0800 21832309.6000 23144.6320 8913.9115 29229668.4100 30135881.7000 30740699.5500 57210618.6300 57695526.0800 27432.7830 6995.3415 Pyruvic 32 9956437.6860 8735875.5940 8416975.5910 2669959.3360 7746689.4230 7238182.6000 8100960.5350 2662608.7840 3552484.9980 1287937.9500 3730480.9960 4966183.4260 5903447.4850 6210046.0120 2500561.6730 273049.2781 190599.0511 681709.3855 4009304.7870 4124931.1550 3743801.4710 9096762.4820 9236479.1020 9004917.5070 2889849.0710 2919699.0850 2966509.1120 1806592.5840 2511749.5350 1615967.9730 909853.3884 301117.6596 2499261.6220 2471389.2020 168735.9278 204522.2685 159408.7157 234033.5275 236066.7184 242889.6780 2348369.2760 2069360.5260 1693351.4360 3162921.1740 3072540.2690 72535.4500 38018.7943 13446.1790 8602.5660 15721.3525 4664427.1970 4749122.6960 5848.5500 6200.7695 Riboflavin 243 17926.7435 10846.1402 14457.2229 7433.1404 16689.7229 12303.7223 18346.9023 7170.0609 12247.1674 12599.4781 14347.7289 13113.0751 14214.8903 12369.0929 6602.7353 19775.6581 20184.9407 16631.2560 10660.9385 12468.8649 12628.7419 16313.1226 13275.5756 13394.5277 7618.6489 11536.9329 5653.0754 6707.9937 42985.4300 9577.9742 7401.1013 9429.6409 6876.0207 8520.2970 12328.0603 7334.0783 10513.5569 12678.5062 10163.8053 10406.2898 10200.3219 7486.9901 7375.0132 8297.2531 8580.5224 717.1975 1265.3484 6900.5830 7013.1740 10426.3738 12658.0285 13715.6741 2089.0013 990.7267 Serine 60 44640813.8400 41776573.4500 41775059.1900 13739543.5500 45257385.9000 45928323.6900 48914996.7500 13894922.3300 49881329.3300 59541014.5900 43116721.1700 47144783.7500 49274476.7100 46770853.1100 13946102.6400 81997013.8900 51772081.0200 87189754.5800 52334637.7100 49979856.4600 50224140.0000 40948896.8900 42400465.0900 42362127.4900 15258342.7200 14807316.3800 13964384.0100 10690491.7900 14193503.3200 19067528.0500 23180601.5500 26284099.6400 15008967.8800 15284490.0400 28815994.4900 27177996.2500 23677332.6700 29145141.1400 30820398.4700 30481508.8500 13863640.0100 13314218.0800 17566185.3400 15586777.7900 14497487.0500 17539.4660 28529.5568 30847938.7800 26875572.0200 31014442.4900 23383813.6300 26088575.0800 296542.5827 80488.5766 Stearic PAR 569221.9752 347273.7975 387614.8946 242121.6492 649448.9242 415338.6199 402753.1177 235428.3783 481952.0759 536744.1018 441018.1760 408793.9065 591105.1109 531150.2979 220639.5750 407505.8693 565954.0635 382636.5723 438028.5253 396035.1221 498337.4270 491260.0798 424090.7036 379767.4578 117271.3668 210172.0749 176003.2483 226734.4323 355522.2076 153057.8708 240750.1667 214319.7229 197126.3827 161048.5932 245835.7731 277261.4826 223503.0955 425316.7086 434109.1747 389403.5828 161425.9400 244969.1319 187788.6350 251439.4932 235174.8662 59040.0239 45107.3954 277786.0014 263028.8599 293035.2699 88555.4082 83707.5653 330257.6921 78361.0581 Succinic 73 3653846.0250 3279509.0790 3424488.2610 448764.1575 3711252.8890 3514770.3900 3742437.3100 612771.2906 46463514.3600 103962873.1000 112496970.9000 3614063.2440 3829397.1090 3688130.4200 721359.9062 74395339.3800 61018817.9100 80623949.2100 6549569.3410 5728684.3380 43686880.7700 4455280.3470 4169739.5810 3873702.6650 494612.6623 466719.5325 469118.2122 325938.3023 545966.4983 4215558.2710 4684010.2990 4504601.2300 772598.1595 788593.5107 4472843.1600 4728560.6150 3492250.8340 2743911.0860 2844573.6960 2702482.8420 1831477.9260 2343325.5630 4203073.4330 531970.2742 499447.3986 22187.2976 34756.0534 148848.3609 155198.9712 167317.7903 73653.7500 59213.4856 48508.9320 26413.8954 Succinic 99 409735.6307 380574.2834 397392.4216 68174.7374 431869.0566 416667.5831 464919.4789 84277.6673 5712065.8580 15864647.2900 17761150.2900 444191.5863 443019.6201 438677.4167 91118.3631 10192822.8800 7817016.9250 11050316.4100 744260.2662 638416.9362 5311532.0490 511896.2315 479354.7714 421874.8939 69826.7472 67047.6954 61690.4651 48657.2565 72178.1300 480498.9538 547672.0795 529353.0835 89223.1635 85233.8107 535878.0248 568861.4733 416914.3551 318039.0320 333282.5230 308353.9079 222308.6976 276043.9352 501652.5198 69034.8151 62540.7917 8422.3131 9759.9316 21785.4494 28613.5559 16994.9898 16861.5025 16546.9993 13418.1360 5424.3335 Succinyl-CoA 408 73593.7581 62086.7998 50802.8823 142.7524 61005.5984 69025.0480 77186.9590 147.5327 55230.8308 45145.7895 42856.8388 73796.0866 67361.6108 80891.8557 211.0946 33937.6815 14982.0834 27695.0226 55874.8144 48731.0314 49831.6654 54945.5592 52166.3679 54627.2703 209.3566 277.7750 85.1590 146.0433 147.6976 77.4539 155.2126 217.6502 74.3605 195.2095 139.9330 140.9252 214.9198 129.7943 209.4385 64.0426 131.4583 275.7164 140.7424 451.5738 218.7428 70.3642 213.8815 220.1072 205.6713 385.3104 247.9737 265.5279 65.7727 Taurine 80 141414336.4000 141952923.0000 141739108.7000 3140512.8130 146312271.7000 144180881.4000 149353586.8000 2276332.5550 142284672.3000 122090742.1000 136861421.7000 141365096.1000 148651011.3000 141938636.8000 2394096.2760 103418292.9000 102530662.6000 102775525.3000 146302947.8000 147262852.4000 149567548.2000 145264661.1000 146285360.3000 142640825.8000 2890641.1290 2477930.2500 2328796.4090 1739470.7070 2368391.5200 3540963.1080 5571328.7180 8411496.4940 2353225.8030 2482582.4790 10469267.8400 12113851.2600 10066894.1200 14606034.3800 15473395.6400 15509859.4200 2430126.7000 2542114.6390 3418285.4950 2907085.8860 2259533.6670 1730.6304 1852.5639 398491.8661 282424.2382 285982.1158 116544.7390 105989.7238 32776.4338 13442.4545 Thiamine 122 438.5149 2524.0246 1251.1623 256.7061 Threonine 102 7312090.4720 7078566.6880 7357681.8130 8161177.3860 7634635.9280 7544890.7990 7760449.9800 8572180.4390 8787833.1440 12711369.5200 8628902.6780 7592538.2150 7982741.8410 7278485.3470 9313885.9480 20471604.3200 12988467.7700 23090410.7500 8271010.1040 8484142.3250 9402829.6310 7267876.0580 7700569.7260 6966022.7830 8791226.3670 8620018.4100 8548842.9580 6009785.0610 8409251.9600 12304964.1600 13182008.8900 14921734.2800 9026339.4730 9868041.9330 15501591.7400 14876347.6500 13609113.4300 14662866.1000 14809469.4300 14512897.1200 9314908.8180 9677034.3020 11328235.7000 8629060.8640 8222884.8340 3770.8656 785.8158 13603105.3900 13041996.7100 13477066.4400 33830771.9900 35106223.4800 3195.6034 4798.8296 Threonine 74 POS 14087788.9200 12713086.4100 14017576.5800 15973407.8000 14608361.5100 14173855.8500 14879057.9200 16496749.3400 16864843.7700 22967932.1700 16305095.1700 13951519.6100 14690756.7700 13064326.2800 17278810.4400 36026850.3600 23941509.5400 40415016.6600 15450958.9100 16040369.7700 17452082.6300 13578329.6400 14195455.5900 13102437.3400 17326260.5600 17017375.1900 16656427.8000 11832899.3900 16200695.5400 21689434.8200 25042959.8700 29260990.8800 16960621.7400 18537241.8900 27897678.3000 28388268.4500 26555784.8000 27911340.2300 27313782.7000 27905719.9000 18504661.8300 19063334.8000 22203774.9700 16346044.6700 16093924.7200 21871.0797 27562.4090 25503550.0100 23843139.2500 25204707.5000 57317050.7200 57854664.5400 105446.5178 82726.2129 Tryptophan 118 17835123.4700 16126392.4600 17306629.1100 5956432.1860 16987381.5100 16510643.6200 18191540.0000 6134652.9990 21475605.1800 44358694.7300 23824371.7200 15390670.7800 16113396.9900 15588993.5700 6447663.5100 73910841.4900 42981702.3600 85303238.5200 18097938.0200 17273269.3800 21672038.5900 17552871.6700 17851747.7900 17506219.5100 6439287.2530 6158389.8440 5521148.2090 3864633.4090 5712620.2170 9129267.6310 10550001.1000 11880884.9000 6162395.5910 6628729.2220 12127623.8100 11713255.1500 10186017.6900 11590423.9900 11759464.8700 11748301.6200 6575089.5600 7084043.4650 8899203.1270 6151715.7220 5841939.1530 192.4046 171.2969 11657588.2100 10678932.5500 11033763.1000 17044033.7900 17036580.2300 3575.2014 712.9185 Tryptophan 146 49621242.4900 47562261.6300 48217877.6800 17619552.6200 47864627.8800 47940955.7800 52442371.9500 17993594.4300 61447416.1500 111666848.6000 64829950.8200 44662138.8400 45455482.6500 44785568.1500 19058208.2400 157702914.2000 112273684.1000 172384404.7000 52070065.1500 49729561.4000 60423853.7100 48302298.9300 50432400.5100 48648791.9600 18704822.1100 18074018.0600 16581945.1300 11157876.6100 17096053.9900 26478674.3200 30753587.3300 32958612.4900 18439957.6200 19336551.7900 34051756.6200 33797164.6800 29051190.8000 33584419.0400 33773134.8800 32598984.9400 18516929.3600 20627230.1000 25930265.9000 18060116.5000 16882617.7500 986.1244 4337.7092 33561461.6100 31499770.9200 33119084.3300 48018498.5700 47707987.0800 12534.2055 7708.9923 TVB-2640 386 409.8178 386.6486 341.8435 204.3743 415.0804 TVB-2640 412 408.7057 484.8049 943.5740 163.9306 198.7929 1793.5285 603.7767 203.4374 829.4535 819.2382 501.4891 408.4883 381.4296 548.2675 334.3377 358.6275 381.0539 622.6231 623.9196 325.1949 605.8694 168.8396 208.9813 327.6492 486.9955 203.1384 408.7829 647.8789 164.2125 414.1562 416.6422 336.3531 162.9301 490.5531 485.5290 411.2006 323.8729 415.9207 604.1778 338.5546 165.1535 624.7438 412.6381 323.9612 812.9551 193.4703 TVB-3166 116 14338.8047 15645.7899 16490.8716 821.1840 10829.6656 19218.7659 16793.2493 1880.6941 12486.1172 13295.9819 11404.6656 13586.7748 10818.0826 15488.6508 1825.5598 14121.9083 14431.3301 9793.2119 15607.2188 12640.6030 16109.6068 18572.9870 18167.4738 22967.5297 3552.7643 2118.1179 2298.9375 840.9246 1055.6658 3527.1682 3383.0905 2706.2508 3942.4115 4388.7880 1382.6294 4399.5510 1942.2519 3692.8645 1624.9605 2114.4767 1257.5581 1245.7193 1881.5616 4407.8037 1638.0850 3275.6979 2906.3157 1206.6832 412.4909 1740.8147 166.4695 379.3319 2852.4333 2838.1488 TVB-3166 342 200.5632 612.9561 560.0823 401.8973 505.5160 404.6338 323.2026 993.4562 1363.5888 1020.3747 409.3578 398.6562 419.7084 203.8211 204.5859 581.2141 409.1528 533.2201 603.4414 205.5574 196.3027 504.6890 498.1766 209.4053 183.6235 422.7121 204.6783 380.6547 162.7517 Tyrosine 123 74996094.2500 72468360.9300 76419955.9900 37146220.3800 76901372.7000 74186134.0000 86002541.3200 37568847.8000 76933095.6400 128409018.8000 74904604.9900 68268909.3100 80854690.7700 71729084.6700 36426023.9200 185687961.6000 134215079.1000 201611848.0000 74235971.4100 71883564.6500 76645675.7500 69452884.7200 78421861.3700 78839751.3500 38640619.3000 35232724.1000 33360394.9300 25358178.9300 35741419.1500 49293047.0100 50469186.6300 56392739.0900 37270560.4100 38609600.1000 54218602.4800 57481944.7200 49441096.9900 60355110.6700 59212274.5600 58068417.3700 38466534.3500 40722973.0000 46540219.0100 35732609.9700 35688939.4300 3473.4287 3564.7782 56479717.8700 51300852.3300 52391274.1300 85016979.7000 85097904.4100 77197.4950 28056.8668 Tyrosine 136 90995478.3000 78860919.9100 84471735.8300 42613063.6000 87034996.5300 84787734.5400 100443598.0000 44058457.8400 88519666.3000 146498150.5000 93917284.0100 76213968.2200 93402709.4000 84246256.6700 44371350.6600 192768623.7000 148891155.8000 214357585.4000 86509290.2500 91099544.1900 92663766.3200 85675097.9700 91456161.5300 93111693.4100 45457077.7900 39457480.7800 42496053.9300 30657205.5900 38125463.1200 53716842.4500 56502666.3100 67325482.2100 42842800.0200 46462483.4100 63269556.2300 66124304.4100 56410681.6200 69676345.3900 66638792.3300 66741109.0900 45460487.9200 47396196.9900 53926297.1400 41611972.7200 40339482.7900 4502.6953 5639.5718 64340705.3300 59930685.0800 60898855.0200 94613617.8400 95787072.7100 77913.8629 44744.4627 Urea 44 13528807.1500 11259585.9100 12128072.3300 15518173.0900 13491809.1100 11967023.8800 13334085.2800 15694276.1000 7387537.6330 3383029.1650 5220539.3080 11077478.0800 11582802.4700 11207378.5700 16684775.4000 2730500.7060 3960542.2020 2395236.5600 9808820.0250 10487256.8900 7315588.3810 12969882.5600 12503948.0500 12303306.3900 15522296.5300 15962179.9400 17023535.3800 11229762.2500 16526002.1300 13003750.3200 10437800.7500 9645646.3950 16375949.9900 16065593.1600 8519596.5150 8932506.2840 7614924.6290 7288513.5860 7580119.2070 7100796.8210 17349957.6800 16531964.4900 13489892.3000 17589107.6200 16816168.8000 2049600.3400 1884802.0700 1676091.4280 1649212.2520 1708247.6990 70227.0657 90450.3630 3678903.5970 3112298.4520 Uric 124 553315.1550 314053.4696 354129.8906 804508.2750 423903.7245 502592.2867 438735.7642 857759.1005 389185.8610 516753.4757 353439.5605 280187.5832 521521.6518 390022.2904 982342.3349 352228.0499 416377.1728 389854.9934 326414.7658 402381.9385 542718.8584 410080.2929 427520.8788 354164.3110 948450.9982 851281.5152 878849.6479 675072.7219 767916.2313 783690.6526 816575.0121 837598.5622 819883.8852 764212.1948 869135.1507 853893.2728 796269.9030 849338.7245 795998.3731 808164.7173 867365.7862 779040.0665 849129.0660 939002.1703 841280.3327 428.4769 1056.8870 352146.1652 333342.4908 329639.8604 2349.4106 1119.5192 11900.7485 4084.1950 Uric 96 182314.9143 130089.4105 149860.3328 331962.3987 161117.1555 146713.2014 187286.7737 355892.8963 132951.2052 178325.1277 127247.2991 116255.0926 159025.1498 156518.3565 385686.8292 123642.7615 174533.2228 145747.9512 110284.4989 147317.6243 189025.4474 155144.0083 181909.8958 165178.4362 381201.4850 312299.6719 338806.8295 271363.5169 286722.3985 322918.9031 330095.6379 318010.4134 326037.5368 300579.0219 328943.9439 325492.4336 284248.6658 322443.6358 317572.0883 304846.0935 331958.5607 302361.2665 335085.3084 378184.8771 315234.9633 112850.2084 112607.3850 125265.4643 119.6672 724.3286 83.9431 Valine 55 8856144.3930 7938706.6920 7991578.0430 6592570.8010 8612286.5090 8673964.1780 9124850.2730 7090198.9140 14463831.0400 36628354.2200 17015390.3800 8912761.8700 8756836.9480 8321412.0440 7587506.5260 60306297.2400 36598886.5100 69599674.7700 10776701.3000 10153534.5400 14025094.9500 8264219.0780 8018834.7500 7770046.9800 7010643.5950 7320047.9730 6233730.2820 4596337.1720 6636291.8670 13206568.1600 15532673.5300 17740774.2900 7320535.0530 7693610.6300 18381369.9500 17872691.2900 16180463.5800 18678128.4300 18570483.9100 19460554.4100 8628704.0660 9228259.0740 13420892.2000 6632575.6840 6261209.3030 6544.4575 5267.8931 17164020.4800 16101794.4900 16937502.8300 36593033.0100 37306859.5800 70256.3457 21920.5437 Valine 72 26705075.4400 24807629.9200 23918892.5400 19113386.6900 25592982.8400 25917546.7800 27480921.8200 20552227.7900 40994994.8500 90916204.3200 46585333.2600 27197350.2900 25868165.1800 25160458.3200 21686526.4300 134115275.4000 90444498.7500 148280708.8000 31498774.1900 29798381.3300 39808693.7500 25490102.2500 24132861.0200 23321604.4600 20383614.0100 21094280.2200 17758759.9400 14118047.7700 20026595.8600 38081716.5700 43150177.7300 48527720.7800 21867706.3300 23885072.8200 48757622.5500 48335023.6600 44116315.1300 50506772.1300 50054669.6400 49648610.8500 24987894.3700 27552274.6800 38193456.7700 19382603.1500 18976264.6600 10420.8575 26610.2255 47048572.3800 43727376.0400 45358472.6700 85997112.1800 87815211.3400 190446.5309 70331.5006 VY-3-135 355 6246.5524 986.1286 496.4239 209.0232 816.3857 58362.3156 2390.2346 820.3460 21551.7859 204.6970 5877.9978 1995.0252 1290.4733 1556.0763 602.4343 773.2287 594.5500 499.5943 1327.1320 204.3600 385.0209 3575.1436 856.0165 2110.4729 1512.0391 326.4258 1415.2078 1211.4595 198.8361 997.1665 775.3738 494.6203 174.3669 980.7500 1014.6274 334.4894 672.0415 329.3746 646.2790 202.8059 1511.3918 199.6792 870.7418 668.5055 374.9350 186.2175 1085.1044 426.0124 1073.4182 646.2659 403.4238 1672.6654 332.7634 VY-3-135 412 347313.8494 26295.5783 19786.8531 9499.5522 28061.3457 1952077.9180 36080.0451 3981.1637 688291.6435 36206.8029 314356.7261 147669.0970 52483.0180 14210.1301 9158.5644 41653.7105 35552.6626 20469.1138 28292.4022 20101.5295 37124.7225 233255.6441 17016.7279 31644.4451 8484.4018 4566.3532 9552.7232 3211.1240 18358.5153 6945.3881 5774.8779 9817.0194 11814.6598 19831.5604 12228.4735 14454.8873 9293.9275 2342.3882 18812.3059 8015.4934 6173.5703 8432.7911 23408.7182 10096.3658 4727.6583 2506.6682 2947.1610 9139.8344 14877.4375 9849.1354 5878.3476 6629.3366 80196.6530 7106.9629 VY-7-137 233 614.6000 1216.9000 1632.6000 615.7000 612.7000 496.4000 609.6000 1355.9000 610.3000 612.5000 792.1000 VY-7-137 508 25617.2056 28112.8070 32303.7116 3253.3138 20378.5845 48808.2017 33443.9867 2522.2481 56840.0191 94307.2717 61427.9678 24065.5419 28171.1363 31155.9679 2650.5479 97377.5306 130416.8774 71272.7969 32743.4578 36411.8363 64163.7108 21456.1180 37825.6698 21428.8216 2292.5402 2288.8834 3770.2362 1631.1123 6832.6001 7460.2339 8743.2405 12373.6108 2449.3080 5446.8351 8058.5743 20534.9505 14351.4394 7800.0158 11579.1321 8795.2319 3538.9524 2759.5970 6013.9925 3238.7244 3835.3129 3679.6445 2728.8610 18182.7593 26735.5980 11764.0662 1033.0377 3037.6642 1738.0227 1476.2789 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 7.37 aCD 161 444913 D08846 7.43 Acetic PAR 176 C00033 3.49 Acetyl-CoA 303 444493 C00024 5.6 Acetyl-CoA 408 444493 C00024 5.61 Acetyl-CoA 428 444493 C00024 5.59 Acetyl-CoA 461 444493 C00024 5.61 Acetyl-CoA 79 444493 C00024 5.6 Acyl-L-carnitine (18:2) 85 6450015 Adenosylcobalamin 147 70678541 C00194 4.96 Adenosylcobalamin 341 70678541 C00194 4.98 Alanine NEG PAR 5950 C00041 6.33 Alanine PARENT POS 5950 C00041 6.35 Arginine 131 6322 C00062 12.84 Arginine 156 6322 C00062 12.84 Ascorbic acid 157 54670067 C00072 6.67 Ascorbic acid 79 54670067 C00072 6.96 Asparagine 113 6267 C00152 6.72 Asparagine 87 6267 C00152 6.72 Aspartic 115 5960 C0004 6.64 Aspartic 88 5960 C0004 6.64 Biotin 227 171548 C00120 2.83 Butyric PAR 264 C00246 2.68 Butyryl-CoA 408 122283 C00136 4.72 Butyryl-CoA 79 122283 C00136 4.73 C75 209 4248455 1.52 Cerulenin 207 5282054 C12058 1.56 Cerulenin 89 5282054 C12058 1.56 Choline 60 305 C00114 10.01 Citric 111 311 C00158 8.89 Citric 173 311 C00158 8.95 Citrulline 113 9750 C00327 7.05 Citrulline 131 9750 C00327 7.05 Citrulline 70 9750 C00327 7.05 Coenzyme A 408 87642 C00010 6.36 Coenzyme A 79 87642 C00010 6.36 Cyanocobalamin 147 5311498 C02823 4.36 Cyanocobalamin 457 5311498 C02823 4.34 Cysteine 76 5862 C00097 5.79 Cysteine PARENT 5862 C00097 5.86 Cysteine PARENT POS 5862 C00097 5.8 Cystine 120 67678 C00491 7.26 Cystine 74 67678 C00491 7.26 Doxycycline 321 54671203 C06973 2.67 FAD 408 643975 C00016 4.87 FAD 79 643975 C00016 4.86 Fasnall 218 16230362 1.76 Folic 295 135398658 C00504 7.81 Folic 311 135398658 C00504 7.81 Formic PARENT 284 C00058 3.89 Fumaric 71 444972 C00122 7.49 Glucose 59 5793 C00031 6.23 Glucose 71 5793 C00031 6.23 Glutamic acid 102 33032 C00025 6.4 Glutamic acid 128 33032 C00025 6.4 Glutamine 130 5961 C00064 6.58 Glutamine 84 5961 C00064 6.58 Glycine PARENT POS 750 C00037 6.91 GSK2194069 344 67376285 1.49 GSSG 179 65359 C00127 8.2 GSSG 306 65359 C00127 8.2 HEPES 107 23831 3.89 HEPES 80 23831 3.83 Histidine 110 POS 6274 C00135 6.34 Histidine 83 6274 C00135 6.34 HMG-CoA 408 445127 C00356 7.23 HMG-CoA 426 445127 C00356 7.23 Isoleucine 69 6306 C00407 4.38 Ketoglutaric 101 51 C00026 7.18 Ketoglutaric 57 51 C00026 7.18 Lactic 71 612 C01432 3.23 Lactic 87 612 C01432 3.22 Lauroyl-CoA 408 165436 C01832 2.8 Leucine 86 6106 C00123 4.15 Lysine 84 5962 C00047 12.24 Malic 115 222656 C00149 7.49 Malic 71 222656 C00149 7.49 Malonic 59 867 C00383 6.97 Malonyl-CoA 303 644066 C00083 7.97 Malonyl-CoA 408 644066 C00083 7.97 Malonyl-CoA 426 644066 C00083 7.97 Malonyl-CoA 428 644066 C00083 7.96 Methionine 104 6137 C00073 4.58 Methionine 61 6137 C00073 4.58 Methotrexate 134 126941 C01937 4.63 Methotrexate 308 126941 C01937 4.66 Methylcobalamin 147 123134034 C06410 9.03 Methylcobalamin 636 123134034 C06410 9.26 Methylcrotonyl-CoA 408 6443760 C03345 6.15 Methylcrotonyl-CoA 79 6443760 C03345 6.15 myo-Inositol 161 892 C00137 7.59 Myristic PAR 11005 C06424 1.44 Myristoyl-CoA 408 11966124 C02593 2.8 Myristoyl-CoA 428 11966124 C02593 2.81 NAD+ 273 5892 C00006 6.11 NAD+ 428 5892 C00006 6.12 NAD+ 524 5892 C00006 6.12 NAD+ 540 5892 C00006 6.11 NADH 335 439153 C00004 6 NADH 348 439153 C00004 6 NADH 408 439153 C00004 6.01 NADH 649 439153 C00004 6.05 NADPH 328 5884 C00005 8.4 NADPH 408 5884 C00005 8.31 Niaciamide 106 936 C00153 2.54 Niaciamide 80 936 C00153 2.54 O-Acetyl-L-carnitine 145 7045767 C02571 4.11 O-Acetyl-L-carnitine 85 7045767 C02571 4.1 Octanoyl-CoA 79 445344 C01944 7.08 Oleoyl-CoA (18:1) 79 5497111 C00510 2.8 Ornithine 70 6262 C00077 11.6 Oxaloacetic 87 970 C00036 7.98 pABA 120 978 C00568 3.85 Palmitic PAR 985 C00249 1.37 Palmitoleic PAR 445638 C08362 1.41 Palmitoleyl-CoA (16:1) 79 25244394 C21072 2.8 Palmitoyl-CoA (16:0) 79 644109 C00154 2.8 Pantothenic 202 6613 C00864 2.71 Pemetrexed 297 135410875 D07472 5.78 Pemetrexed 321 135410875 D07472 5.76 Penicillin G 289 5904 C05551 2.6 Penicillin G 289 POS 5904 C05551 2.61 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 3.12 Propionyl-CoA 408 92753 C00100 5.12 Puro Heavy 121 439530 C01610 1.5 Pyridoxine 134 1054 C00314 2.66 Pyridoxine 152 1054 C00314 2.66 Pyruvic 32 1060 C00022 2.69 Riboflavin 243 493570 C00255 3 Serine 60 5951 C00065 6.98 Stearic PAR 5281 C01530 1.38 Succinic 73 1110 C00042 6.92 Succinic 99 1110 C00042 6.92 Succinyl-CoA 408 92133 C00091 7.6 Taurine 80 1123 C00245 6.47 Thiamine 122 1130 C00378 10.43 Threonine 102 6288 C00188 6.15 Threonine 74 POS 6288 C00188 6.15 Tryptophan 118 6305 C00078 4.69 Tryptophan 146 6305 C00078 4.68 TVB-2640 386 66548316 1.64 TVB-2640 412 66548316 1.53 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 5.35 Uric 96 1175 C00366 5.34 Valine 55 6287 C00183 5.01 Valine 72 6287 C00183 5.02 VY-3-135 355 1.53 VY-3-135 412 1.51 VY-7-137 233 1.62 VY-7-137 508 1.53 METABOLITES_END #END