#METABOLOMICS WORKBENCH dmukha_20240821_161537 DATATRACK_ID:5136 STUDY_ID:ST003427 ANALYSIS_ID:AN005628 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 POSITIVE 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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+ 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 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 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 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 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 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 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 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 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 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 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 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 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 Acetyl-CoA 303 444493 C00024 5.6 Acetyl-CoA 428 444493 C00024 5.59 Acyl-L-carnitine (18:2) 85 6450015 Adenosylcobalamin 147 70678541 C00194 4.96 Adenosylcobalamin 341 70678541 C00194 4.98 Alanine PARENT POS 5950 C00041 6.35 Asparagine 87 6267 C00152 6.72 Biotin 227 171548 C00120 2.83 Cerulenin 207 5282054 C12058 1.56 Cerulenin 89 5282054 C12058 1.56 Choline 60 305 C00114 10.01 Citrulline 113 9750 C00327 7.05 Citrulline 70 9750 C00327 7.05 Cyanocobalamin 147 5311498 C02823 4.36 Cyanocobalamin 457 5311498 C02823 4.34 Cysteine 76 5862 C00097 5.79 Cysteine PARENT POS 5862 C00097 5.8 Doxycycline 321 54671203 C06973 2.67 Fasnall 218 16230362 1.76 Folic 295 135398658 C00504 7.81 Glutamine 130 5961 C00064 6.58 Glutamine 84 5961 C00064 6.58 Glycine PARENT POS 750 C00037 6.91 GSK2194069 344 67376285 1.49 Histidine 110 POS 6274 C00135 6.34 Histidine 83 6274 C00135 6.34 Isoleucine 69 6306 C00407 4.38 Leucine 86 6106 C00123 4.15 Lysine 84 5962 C00047 12.24 Malonyl-CoA 303 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 Myristoyl-CoA 428 11966124 C02593 2.81 NAD+ 428 5892 C00006 6.12 NAD+ 524 5892 C00006 6.12 NADH 348 439153 C00004 6 NADH 649 439153 C00004 6.05 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 Ornithine 70 6262 C00077 11.6 pABA 120 978 C00568 3.85 Pantothenic 202 6613 C00864 2.71 Penicillin G 289 POS 5904 C05551 2.61 Proline 70 145742 C00148 5.17 Puro Heavy 121 439530 C01610 1.5 Pyridoxine 134 1054 C00314 2.66 Pyridoxine 152 1054 C00314 2.66 Serine 60 5951 C00065 6.98 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 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