#METABOLOMICS WORKBENCH dmukha_20240821_164008 DATATRACK_ID:5137 STUDY_ID:ST003428 ANALYSIS_ID:AN005630 PROJECT_ID:PR001941 VERSION 1 CREATED_ON 08-26-2024 #PROJECT PR:PROJECT_TITLE The shutdown of NADH oxidation via Respiratory Complex I mimics fatty acid PR:PROJECT_TITLE biosynthesis inhibition PR:PROJECT_TYPE LC-MS Quantitative Analysis PR:PROJECT_SUMMARY Proliferating cancer cells actively utilize anabolic processes for biomass PR:PROJECT_SUMMARY production, including de novo biosynthesis of amino acids, nucleotides, and PR:PROJECT_SUMMARY fatty acids. The key enzyme of the fatty acid biosynthesis pathway, fatty acid PR:PROJECT_SUMMARY synthase (FASN), is widely recognized as a promising therapeutic target in PR:PROJECT_SUMMARY cancer and other health conditions. Here, we establish a metabolic signature of PR:PROJECT_SUMMARY FASN inhibition using a panel of pharmacological inhibitors (GSK2194069, PR:PROJECT_SUMMARY TVB-2640, TVB-3166, C75, cerulenin, and Fasnall). We find that the activity of PR:PROJECT_SUMMARY some commonly used FASN inhibitors is inconsistent with the metabolic signature PR:PROJECT_SUMMARY of FASN inhibition (accumulation of malonate, succinate, malonyl coenzyme A, PR:PROJECT_SUMMARY succinyl coenzyme A, and other metabolic perturbations). Moreover, we show that PR:PROJECT_SUMMARY one of these putative FASN inhibitors, Fasnall, is a respiratory Complex I PR:PROJECT_SUMMARY inhibitor that mimics FASN inhibition through NADH accumulation and consequent PR:PROJECT_SUMMARY depletion of the tricarboxylic acid cycle metabolites. We demonstrate that PR:PROJECT_SUMMARY Fasnall impairs tumor growth in several oxidative phosphorylation-dependent PR:PROJECT_SUMMARY cancer models, including combination therapy-resistant melanoma patient-derived PR:PROJECT_SUMMARY xenografts. Fasnall administration does not reproduce neurological side effects PR:PROJECT_SUMMARY in mice reported for other Complex I inhibitors. Our results have significant PR:PROJECT_SUMMARY implications for understanding the FASN role in human health and disease and PR:PROJECT_SUMMARY provide evidence of therapeutic potential for Complex I inhibitors with fast PR:PROJECT_SUMMARY systemic clearance. Our findings also highlight the continuing need for PR:PROJECT_SUMMARY validation of small molecule inhibitors to distinguish high-quality chemical PR:PROJECT_SUMMARY probes and to expand the understanding of their application. PR:INSTITUTE Wistar Institute PR:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer PR:DEPARTMENT Center PR:LABORATORY Schug's Lab PR:LAST_NAME Mukha PR:FIRST_NAME Dzmitry PR:ADDRESS 3601 Spruce St., Philadelphia, Pennsylvania 19104, USA PR:EMAIL dmukha@wistar.org PR:PHONE +12154956903 PR:FUNDING_SOURCE This work was supported by grants from the National Institutes of Health (NIH) PR:FUNDING_SOURCE National Cancer Institute (NCI) DP2 CA249950-01 (Z.T.S.), NIH NCI P01 CA114046 PR:FUNDING_SOURCE (Z.T.S.), Melanoma Research Foundation 717173 (Z.T.S.), and Susan G. Komen PR:FUNDING_SOURCE CCR19608782 (Z.T.S.). PR:PUBLICATIONS Submission Pending PR:DOI http://dx.doi.org/10.21228/M8TM76 PR:CONTRIBUTORS Dzmitry Mukha, Jena Dessain, Seamus OâConnor, Katherine Pniewski, Fabrizio PR:CONTRIBUTORS Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug #STUDY ST:STUDY_TITLE Intracellular and medium metabolomics of BT-474 cells treated with rotenone ST:STUDY_SUMMARY BT-474 human breast cancer cells were treated with various concentrations of ST:STUDY_SUMMARY rotenone for 24 h. ST:INSTITUTE Wistar Institute ST:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer ST:DEPARTMENT Center ST:LABORATORY Schug's Lab ST:LAST_NAME Mukha ST:FIRST_NAME Dzmitry ST:ADDRESS 3601 Spruce St, Philadelphia, PA 19104, USA ST:EMAIL dmukha@wistar.org ST:PHONE +12154956903 ST:SUBMIT_DATE 2024-08-21 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 60 SU:GENDER Female SU:CELL_STRAIN_DETAILS BT-474, breast cancer cell line #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 04 BT-474 Rotenone 0.05 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.05 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.05 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 12 BT-474 Rotenone 0.05 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.05 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.05 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 20 BT-474 Rotenone 0.05 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.05 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.05 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 05 BT-474 Rotenone 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 13 BT-474 Rotenone 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 21 BT-474 Rotenone 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 06 BT-474 Rotenone 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 14 BT-474 Rotenone 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 22 BT-474 Rotenone 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 09 BT-474 Rotenone 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 20 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 17 BT-474 Rotenone 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 20 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 25 BT-474 Rotenone 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 20 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 07 BT-474 Rotenone 2 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:2 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 2 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 15 BT-474 Rotenone 2 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:2 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 2 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 23 BT-474 Rotenone 2 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:2 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 2 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 10 BT-474 Rotenone 40 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 40 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 18 BT-474 Rotenone 40 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 40 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 26 BT-474 Rotenone 40 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 40 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 08 BT-474 Rotenone 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 5 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 16 BT-474 Rotenone 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 5 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 24 BT-474 Rotenone 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 5 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 03 BT-474 Rotenone 0 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 11 BT-474 Rotenone 0 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 19 BT-474 Rotenone 0 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 28 BT-474 Rotenone 0.05 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.05 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.05 uM med.mzML SUBJECT_SAMPLE_FACTORS - 37 BT-474 Rotenone 0.05 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.05 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.05 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 46 BT-474 Rotenone 0.05 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.05 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.05 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 29 BT-474 Rotenone 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.1 uM med.mzML SUBJECT_SAMPLE_FACTORS - 38 BT-474 Rotenone 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.1 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 47 BT-474 Rotenone 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0.1 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 30 BT-474 Rotenone 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 1 uM med.mzML SUBJECT_SAMPLE_FACTORS - 39 BT-474 Rotenone 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 1 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 48 BT-474 Rotenone 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 1 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 34 BT-474 Rotenone 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 20 uM med.mzML SUBJECT_SAMPLE_FACTORS - 43 BT-474 Rotenone 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 20 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 52 BT-474 Rotenone 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 20 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 32 BT-474 Rotenone 2 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:2 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 2 uM med.mzML SUBJECT_SAMPLE_FACTORS - 41 BT-474 Rotenone 2 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:2 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 2 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 50 BT-474 Rotenone 2 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:2 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 2 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 35 BT-474 Rotenone 40 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 40 uM med.mzML SUBJECT_SAMPLE_FACTORS - 44 BT-474 Rotenone 40 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 40 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 53 BT-474 Rotenone 40 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 40 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 33 BT-474 Rotenone 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 5 uM med.mzML SUBJECT_SAMPLE_FACTORS - 42 BT-474 Rotenone 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 5 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 51 BT-474 Rotenone 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM rotenone RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 5 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 27 BT-474 Rotenone 0 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0 uM med.mzML SUBJECT_SAMPLE_FACTORS - 36 BT-474 Rotenone 0 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 45 BT-474 Rotenone 0 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-BT-474 Rotenone 0 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-Blank.mzML SUBJECT_SAMPLE_FACTORS - 55 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 31 Bottle medium Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-Bottle medium.mzML SUBJECT_SAMPLE_FACTORS - 40 Bottle medium Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-Bottle medium (2).mzML SUBJECT_SAMPLE_FACTORS - 49 Bottle medium Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-Bottle medium (3).mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 54 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230302 Dima BT-474 Rotenone.wiff; RAW_FILE_NAME(Raw File Name 1)=20230302 Dima BT-474 Rotenone-DMEM_F12 no adds (2).mzML #COLLECTION CO:COLLECTION_SUMMARY For intracellular metabolite samples, the medium was aspirated, and cells were CO:COLLECTION_SUMMARY washed with PBS volume matching the volume of the medium. Metabolites were CO:COLLECTION_SUMMARY extracted with ice-cold 80% methanol. The volume of the solvent was 500 µl per CO:COLLECTION_SUMMARY 6-cm Petri dish (scaled according to the ratio of surface areas for other cell CO:COLLECTION_SUMMARY containers). After adding the methanol solution, cells were scraped from the CO:COLLECTION_SUMMARY plates, and all the content was transferred to Eppendorf tubes. CO:COLLECTION_PROTOCOL_FILENAME DM_metabolomics_samples.txt CO:SAMPLE_TYPE Breast cancer cells CO:COLLECTION_METHOD 80% methanol extraction CO:STORAGE_CONDITIONS -80â CO:COLLECTION_VIALS 1.5 ml plastic centrifuge tubes CO:STORAGE_VIALS 1.5 ml plastic centrifuge tubes #TREATMENT TR:TREATMENT_SUMMARY Cells were grown in RPMI-1640 supplemented with 10% dialyzed FBS and treated TR:TREATMENT_SUMMARY with various concentrations of rotenone for 24 h. TR:TREATMENT_COMPOUND Rotenone TR:TREATMENT_VEHICLE DMSO TR:CELL_GROWTH_CONTAINER 6-cm Petri dishes TR:CELL_MEDIA RPMI-1640 TR:CELL_ENVIR_COND 37C, 5% CO2 TR:CELL_PCT_CONFLUENCE ~70% TR:CELL_MEDIA_LASTCHANGED 24 h before collection #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Intracellular metabolites were extracted with ice-cold 80% methanol, and medium SP:SAMPLEPREP_SUMMARY samples were extracted with 100% methanol. The samples were centrifuged at SP:SAMPLEPREP_SUMMARY 18,000 g 4C for 20 min. After transferring the supernatant to new tubes, SP:SAMPLEPREP_SUMMARY centrifugation was repeated with the same parameters. SP:SAMPLEPREP_PROTOCOL_FILENAME DM_metabolomics_samples.txt SP:PROCESSING_STORAGE_CONDITIONS 4â SP:EXTRACTION_METHOD 80% methanol SP:EXTRACT_ENRICHMENT None SP:EXTRACT_CLEANUP None SP:EXTRACT_STORAGE -80â SP:SAMPLE_RESUSPENSION None SP:SAMPLE_DERIVATIZATION None SP:SAMPLE_SPIKING None SP:SUBCELLULAR_LOCATION Intracellular metabolites and medium metabolites #CHROMATOGRAPHY CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:COLUMN_PRESSURE 900-3000 psi CH:COLUMN_TEMPERATURE 40 CH:FLOW_GRADIENT 0-12.5 min, 80-30% B; 12.5-15 min, 30% B; 15-15.2 min, 30-80% B; 15.2-22.5 min, CH:FLOW_GRADIENT 80% B CH:FLOW_RATE 0-20 min, 0.2 ml/min; 20-21 min 0.2-0.3 ml/min; 21-22 min, 0.3 ml/min; 22-22.1 CH:FLOW_RATE min, 0.2 ml/min; 22.1-22.5 min, 0.2 ml/min CH:INJECTION_TEMPERATURE 4 CH:SAMPLE_INJECTION 1-5 ul CH:SOLVENT_A 100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate CH:SOLVENT_B 100% Acetonitrile CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:LABORATORY_NAME Schug's Lab AN:ANALYSIS_TYPE MS AN:ACQUISITION_DATE 03/02/2023 AN:SOFTWARE_VERSION SCIEX Analyst 1.7.3 AN:OPERATOR_NAME Dzmitry Mukha, Ph.D. AN:DETECTOR_TYPE High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier) AN:DATA_FORMAT .WIFF #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:MS_COMMENTS Data were analyzed with SCIEX Multiquant 3.0.3. MS:ION_MODE 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 04 BT-474 Rotenone 0.05 uM cells 12 BT-474 Rotenone 0.05 uM cells 20 BT-474 Rotenone 0.05 uM cells 05 BT-474 Rotenone 0.1 uM cells 13 BT-474 Rotenone 0.1 uM cells 21 BT-474 Rotenone 0.1 uM cells 06 BT-474 Rotenone 1 uM cells 14 BT-474 Rotenone 1 uM cells 22 BT-474 Rotenone 1 uM cells 09 BT-474 Rotenone 20 uM cells 17 BT-474 Rotenone 20 uM cells 25 BT-474 Rotenone 20 uM cells 07 BT-474 Rotenone 2 uM cells 15 BT-474 Rotenone 2 uM cells 23 BT-474 Rotenone 2 uM cells 10 BT-474 Rotenone 40 uM cells 18 BT-474 Rotenone 40 uM cells 26 BT-474 Rotenone 40 uM cells 08 BT-474 Rotenone 5 uM cells 16 BT-474 Rotenone 5 uM cells 24 BT-474 Rotenone 5 uM cells 03 BT-474 Rotenone 0 uM cells 11 BT-474 Rotenone 0 uM cells 19 BT-474 Rotenone 0 uM cells 28 BT-474 Rotenone 0.05 uM med 37 BT-474 Rotenone 0.05 uM med 46 BT-474 Rotenone 0.05 uM med 29 BT-474 Rotenone 0.1 uM med 38 BT-474 Rotenone 0.1 uM med 47 BT-474 Rotenone 0.1 uM med 30 BT-474 Rotenone 1 uM med 39 BT-474 Rotenone 1 uM med 48 BT-474 Rotenone 1 uM med 34 BT-474 Rotenone 20 uM med 43 BT-474 Rotenone 20 uM med 52 BT-474 Rotenone 20 uM med 32 BT-474 Rotenone 2 uM med 41 BT-474 Rotenone 2 uM med 50 BT-474 Rotenone 2 uM med 35 BT-474 Rotenone 40 uM med 44 BT-474 Rotenone 40 uM med 53 BT-474 Rotenone 40 uM med 33 BT-474 Rotenone 5 uM med 42 BT-474 Rotenone 5 uM med 51 BT-474 Rotenone 5 uM med 27 BT-474 Rotenone 0 uM med 36 BT-474 Rotenone 0 uM med 45 BT-474 Rotenone 0 uM med 01 Blank 55 Blank 31 Bottle medium 40 Bottle medium 49 Bottle medium 02 DMEM/F12 no adds 54 DMEM/F12 no adds Factors Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.05 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.05 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.05 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:2 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:2 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:2 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.05 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.05 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.05 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:2 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:2 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:2 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM rotenone Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Acetyl-CoA 303 4379943.1310 3696963.2260 4062500.6520 3878894.0600 3601017.7480 4774206.2600 2857184.8530 2644942.7810 2760368.5110 2932029.3100 2948853.5460 3062673.1880 3227409.6770 3019055.7760 3147913.3210 2838736.8940 2924233.5100 3131436.5400 3140976.3570 2790009.0360 3349701.7110 4153399.2780 4339557.2610 4559072.7820 1127.1708 468.0141 385.5822 1010.7902 299.2212 86.4457 548.2197 460.8677 535.4192 77.7434 372.6750 1249.2873 302.3449 234.7662 468.2371 1158.8673 459.9832 84.6656 223.9296 322.0423 193.8411 1642.0972 223.9111 235.2538 136.8586 144.2941 309.8134 432.3469 72.0600 76.0066 154.4183 Acetyl-CoA 428 594981.2761 484070.1302 599966.7292 537294.3586 500703.7811 654087.1630 395638.9188 364952.0371 382754.0659 380310.2293 391145.9654 446471.1653 443345.7148 377206.8616 440986.4533 389462.0811 410793.5513 450996.7094 428862.8415 397094.0616 491978.2191 604052.2652 614607.2968 630556.7861 80.3063 72.0418 234.4617 154.6265 79.5709 87.0493 84.3614 172.9304 Acyl-L-carnitine (18:2) 85 Adenosylcobalamin 147 820.1672 861.2796 767.7994 1096.9258 802.4232 595.2705 492.1383 840.7277 1237.1730 1191.3146 1190.5584 2138.0243 1050.3458 1524.0176 1023.3097 1353.8019 956.2547 1488.7082 1086.6257 833.3771 3067.8188 5086.0800 1490.4772 4101.8452 432.0129 285.4236 73.7411 143.1734 291.3047 185.0613 229.9239 154.9037 144.9862 218.5684 223.1373 230.6912 454.9921 295.4348 295.4869 245.9227 117.9115 72.1012 83.5263 276.4625 249.2370 226.2289 226.3863 422.2148 104.1279 124.9479 475.5265 202.9036 283.3067 172.7203 224.3774 Adenosylcobalamin 341 233.4508 201.6054 144.6102 67.9074 74.9188 66.4766 80.0701 206.7375 79.8854 436.3641 133.1769 143.0507 80.0279 Alanine PARENT POS 124725208.9000 124901309.7000 125513455.7000 128062847.9000 120998890.3000 129234513.5000 128008166.9000 119373528.3000 122946123.4000 133031598.0000 143555673.2000 132181042.2000 132239094.8000 123767394.5000 127798029.8000 136392038.8000 132263276.6000 131486457.5000 131769176.2000 126019962.9000 129994223.2000 127547426.1000 125373418.7000 123912339.9000 33268407.3500 37093990.9400 36844580.5300 33637517.5800 34192849.6100 35810312.8100 30901965.2700 33034831.9300 35330967.3600 34904101.2200 37954056.5800 36618087.5200 29626081.7900 34913702.7100 34840025.6000 36816363.9100 34002659.8700 32849979.4600 233483.4283 368008.1211 210275.8465 31015746.6800 33083491.6100 32980411.9500 244901.1738 94104.2282 830230.5770 914590.1625 1013106.6620 9801007.7570 8571217.6090 Asparagine 87 14426597.6700 14726704.5300 15697856.5300 15430197.8100 14865518.9500 16834463.4300 18428682.7000 17071281.7200 18144810.9900 22763616.8100 33607516.5400 25986395.8200 19912822.4200 19696082.6200 18116516.3300 28087668.5600 22547274.3800 24007539.9900 19498118.3200 18632291.2000 21377263.3100 25876993.9600 26077456.9100 26636166.9700 13672872.6800 14811446.1800 14380355.1700 14029386.4500 14011143.3700 14494601.9000 13971632.1500 13701293.6800 13727730.3100 14094181.0700 14199361.7500 13535314.5500 13642931.0900 14015489.7500 13398085.4000 14303240.4500 14208652.3800 13720072.7100 2760.5078 4437.7528 667.3968 12590013.8700 13738885.0900 13155032.5900 6887.7835 638.8290 14681173.9700 14053331.0000 14134394.2000 1957867.1400 1791547.9800 Biotin 227 8731563.4660 9088808.0360 10014498.3600 8827317.2690 8599712.5010 9249404.4430 8594792.0000 8232002.8210 9073226.1410 13316962.9400 16379041.6300 14239317.9400 7861434.5290 9000058.7210 9507901.8270 14638700.9700 12893674.2400 12443486.0100 9109644.0980 9339614.9290 10214125.7300 10188810.1500 10516736.8200 9920640.0270 5661504.8250 5949597.3580 6198780.8740 5969644.1720 5654186.0120 5604267.2930 5913840.5170 5831889.8310 5727110.7470 5889752.2640 6063321.9560 5690915.6840 5695464.8070 5820075.4510 5379945.8970 5630454.7000 5525397.1500 5228626.7770 7595.0960 13252.4815 21195.9655 5691723.8530 5931785.1020 5732182.1280 56172.4355 43941.0975 6665428.1260 6321575.6410 6189126.1610 181709.2085 135389.6620 Cerulenin 207 459093.6629 282355.0329 403751.1106 174414.0771 125873.3111 215091.3790 167548.5404 91395.0893 183428.0326 148330.8183 57233.6618 127209.1280 579035.3969 146499.7190 178611.7343 249529.1038 201843.6928 111596.8081 195761.7411 123694.8220 147921.4570 562947.9198 241369.2195 258057.5974 44855.1289 45711.4156 41812.8517 51405.4530 36068.4145 56244.9789 39150.3453 71077.1832 45357.5725 73307.6497 54837.7796 106418.9987 51718.8009 44642.5635 117061.5440 31976.2462 62986.5656 66697.8845 66857.6906 119199.2134 137688.5508 80890.0135 86515.9128 63034.7031 76890.3853 90926.9487 68112.6278 80790.5464 83707.7353 968226.5840 909837.6456 Cerulenin 89 4575720.7850 2853101.1660 4154823.9470 1575077.7950 1060095.6820 1847064.2310 1731537.8060 946087.3948 2021929.8990 1702130.7450 779361.2580 1526747.6970 6102064.7960 1244070.2690 1822245.0270 2698441.4460 2173577.6830 1117660.7900 1826661.5890 1229222.5520 1623079.8990 5957510.4830 2495779.3090 2680745.8620 372235.3848 263513.2683 209162.3824 447943.8923 247892.7091 495245.8802 241251.2794 672748.4043 325045.5362 461826.7639 402577.7220 926530.4107 430343.5891 309003.8242 1032208.5510 253109.0172 515074.0654 573876.9374 560615.3878 830357.2304 1065939.0710 699962.3596 740432.7275 525559.1898 172039.7819 157478.1199 461547.0019 552230.8370 566312.3432 90375.2627 91381.4557 Choline 60 96338.4264 25528.4635 59630.3158 41627.5080 35459.6915 115419.7689 7891.0337 7079.3236 24602.7022 34301.8970 116836.9373 19984176.0100 16681.1733 4089.2605 5397.9319 29306.7339 3837.9472 3588.8450 6915.4450 14423760.2100 Citrulline 113 26939.1261 23298.7683 31182.0844 31971.4107 29899.9476 40761.7907 47159.8072 46846.4510 42956.7149 49979.9854 68187.5650 53450.5878 45426.4617 48342.1832 44215.9435 51366.5891 46916.1363 48205.9178 50233.4495 50200.0853 52122.2938 18999.7012 14627.4544 15491.6246 38656.8328 45447.4045 43343.3985 40390.1735 51609.6079 42198.2264 46741.5639 43034.9333 42441.8138 46500.6121 50013.1266 42568.0621 48207.0853 38496.4125 43210.6561 36906.7381 33974.0597 34884.3015 1377.7849 827.6741 1033.3242 44214.1174 35381.9915 40147.5296 1045.4999 1844.5619 15654.6366 14649.5858 12870.8578 2133.1364 3778.4143 Citrulline 70 908293.7879 777101.6905 1008759.8800 1043235.0680 1007046.4150 1090113.5300 1424114.4450 1362833.9790 1380797.3140 1532747.4990 2016918.5780 1577279.1190 1478435.2310 1376784.0030 1380733.4420 1685087.8410 1471268.7160 1513386.7560 1559355.4760 1498887.1360 1619846.6450 479442.7422 462991.9207 455350.1704 1220235.1700 1368634.5320 1262098.9490 1329073.2930 1284869.6910 1265260.9030 1358062.0360 1589053.7880 1341545.0950 1304321.9620 1300512.6450 1395893.4690 1458871.0220 1223585.5110 1307698.0350 1217861.5120 1159282.7490 1207192.4880 18464.6674 19879.7974 10022.4003 1376340.7170 1275500.2310 1288921.4110 11306.9759 12348.8890 463822.7558 487401.1813 470049.8763 87184.3948 114744.2866 Cyanocobalamin 147 8101.1286 13378.6678 8435.2232 16733.6940 19829.8789 11175.8660 12128.1389 16424.8492 27033.9382 16870.9781 13286.2130 8617.9215 10685.7659 8088.3757 11051.6137 12246.3620 25531.4107 21374.9431 18581.7676 17078.2648 9080.4833 16814.6540 14477.6539 17650.3938 54299.2813 86559.4440 74937.0207 68654.3183 113250.8471 73011.6283 65417.4457 64309.6510 113926.8626 78971.5619 85891.7136 110658.8040 54900.1986 85980.0003 46842.3388 40976.4840 105855.6530 115305.8545 133.2917 276.5814 45.9930 109041.7085 109428.0837 53650.6440 70.5525 277.0141 23330.1094 10924.1776 19096.2561 1362440.9490 2116121.3890 Cyanocobalamin 457 1290.9040 1447.3342 1598.6510 1698.2633 2249.3362 1641.7612 2287.3182 3177.1245 1828.3379 1866.5011 1895.4814 1453.4679 1380.5799 1355.1817 1344.7787 1008.0878 1535.0695 1495.8669 2015.6522 1558.6718 1773.4276 1249.9828 1356.9093 1278.5339 8713.3500 8022.3577 12714.6591 9780.2304 3852.5562 13098.4827 5416.0023 15131.6775 14051.6303 5646.9813 7575.8947 10368.3067 6355.2174 3887.5740 6226.3667 3849.8437 7158.1934 4080.1602 5947.5851 10258.9015 5149.6873 1238.5177 2275.3631 2440.9932 139422.0806 223849.7728 Cysteine 76 300415.9745 200775.9705 274955.6932 187595.7040 258094.4179 353400.4703 242120.6546 228053.0001 251777.4795 436814.7698 707362.6960 628833.9755 309752.3097 291127.0293 493648.9266 494170.7968 417490.8994 621763.6997 377130.2236 338847.0497 421216.9157 358587.7582 418351.8581 403600.4425 149544.3849 124293.8266 95541.9830 134766.0078 129815.6642 112256.5671 127056.9771 110243.5434 109754.5095 136667.2791 122444.6814 101065.1432 119263.8155 119394.6629 99415.5787 143573.7443 123938.3462 118619.8060 5490.7980 6272.8131 8281.5815 125662.3703 115173.5178 108188.6993 3835.2399 5407.4151 146142.3333 112259.4023 113614.3707 243494.9643 248225.2728 Cysteine PARENT POS 948742.0341 451978.1866 120878.1669 77585.6995 55043.3470 878361.1472 423237.1957 23462.5206 674314.9403 1215966.1380 2140112.2520 1985563.4160 794134.8338 755522.4400 1161378.5510 1471411.6700 1321641.2160 1851310.4980 950015.3186 803384.1865 1359597.2580 1021919.3250 776711.7473 871118.7102 606650.1207 459681.1482 478609.9598 681399.9763 466342.4580 407527.1800 607866.6514 126490.9901 693535.2915 686992.4188 571594.0770 293771.4652 177813.6584 521193.2574 447456.5147 696375.7367 477262.9459 450835.4185 8445.6131 5688.0825 25594.8376 530039.9461 522593.6982 473189.8284 12978.1930 22235.7568 520108.9113 763303.9523 479809.4736 1794367.7380 1425279.5260 Doxycycline 321 211.9118 200.7439 638.8408 214.2753 847.0386 432.5810 210.0358 847.3943 214.2247 211.3705 409.0272 212.0468 213.0948 837.5009 851.6444 428.1040 212.6788 201.7930 851.0135 635.2240 202.0233 829.7405 414.0520 409.4597 401.0800 594.3125 210.9377 421.7369 203.7730 200.2920 401.2975 411.1019 834.7121 404.9285 205.6453 210.0462 611.8024 422.3701 624.3857 415.3295 410.4038 636.8909 1018.1761 Fasnall 218 814.0656 1037.7878 820.6214 1343.1329 1218.8082 1014.8862 1629.4048 2223.4854 1436.9663 419.7775 1027.9980 1997.2962 2365.5213 817.7200 1004.4996 2764.7683 4851.1578 4156.2688 791.2618 1267.1366 960.9134 835.1192 2069.0824 2213.1964 1251.6781 1830.1274 1459.4371 2487.7049 1867.4902 2652.4591 1233.0212 1230.4284 1225.8018 820.4382 1241.6656 1834.3639 1845.2064 817.5923 1440.2909 1645.2056 1346.9946 616.0361 566.8064 784.9647 607.4788 1258.9149 734.1243 820.6656 399.0267 1400.2587 2234.7046 1043.2287 1450.6657 408.0879 827.1875 Folic 295 459268.2471 708795.4402 682228.7364 543621.6567 741985.7783 655691.6281 679481.2584 746767.4506 751239.8649 507413.8680 496876.1471 408067.9177 559341.9994 578667.1368 634655.7988 553680.9615 686831.2936 658320.0071 569981.4152 555359.3748 429387.1768 336024.5807 394398.0078 427105.1333 1650284.6050 2115783.5170 1866787.4240 1985248.1010 1783174.0710 1918020.2800 1743389.1400 1968816.5980 1827024.4340 1990959.1620 1708041.1520 1553360.7320 1719654.7130 1782180.0060 1778929.5780 1759008.6260 1624071.2540 1731112.7990 2020.4336 1524.1283 2830.7328 1951784.8640 1721671.9970 1955451.1750 3777.7651 3880.4696 1778332.1290 1567615.4170 1841149.1800 4002395.3870 3808995.7510 Glutamine 130 118717.5558 129012.5512 146873.4965 152421.9804 153660.8786 153713.2263 156434.5380 154701.4341 186745.4562 188484.4115 215895.2175 208827.7253 184019.2363 167148.0442 147610.6081 222136.2286 191217.6268 171156.4437 160434.6451 178147.4529 181050.7567 116464.8104 124033.6309 104911.0986 135752.3757 127316.5073 127564.4750 126458.1694 133952.6989 118827.3095 112529.5680 133197.3558 136820.0783 135723.1607 128596.8926 133291.7224 121298.3400 116792.0010 125605.9188 131551.6213 131217.0827 131112.6022 1643.3273 201.2276 789.0956 95119.2606 119531.3643 121295.0286 540.4446 721.6880 150472.1931 142519.5239 138391.7513 198640.8490 179683.4589 Glutamine 84 75273080.4000 78227744.7700 80931676.1600 81955008.3100 79030425.4100 85166436.1700 88227797.4800 87627133.1300 91429944.3100 96071008.6300 117549097.8000 106867731.0000 92247492.4300 89309054.3000 89009830.7400 106670235.5000 99774207.9100 98822104.9100 90921060.4800 90535174.1900 96208491.2700 65979766.7400 65724204.9700 66707216.7900 73373229.6800 75818119.4400 74800514.1600 74675666.7700 75079573.2000 73805335.0800 74130252.0400 75679401.5200 74464174.0300 75588033.7700 75882949.9800 72874972.9300 69797147.7400 74111123.0600 73871124.3900 76245763.3800 73972280.0600 77585548.2900 28627.0128 14335.5289 8943.7137 64114400.6800 69052104.7300 68610338.6000 26793.0263 28524.6201 83113269.5500 82637515.5700 82602065.4700 104692461.6000 102924018.2000 Glycine PARENT POS 31874493.2700 30025907.6400 31692786.0300 29616182.1400 27402294.3100 29231763.6500 24945657.3000 21337539.7400 23413108.4300 28617463.8800 35802545.9800 29907694.0200 25925787.0300 24453402.9700 25266207.1100 32141186.1500 27485448.8600 29012518.6100 26112758.2100 24052709.3900 27681667.7400 21353062.0800 24615339.4500 20288419.6000 4724075.6240 5220809.3450 5178680.1850 4935236.6600 4702163.9630 5574995.3580 4963777.5970 4845363.4620 5126796.8160 4948391.4780 5069806.2050 5063115.5130 4765339.6070 4573904.9850 5055915.0320 5547660.9260 5931184.4580 5557003.2730 61458.9550 105637.9500 1414411.5450 4053321.0800 4343135.2220 4313161.2790 51474.0395 50451.8075 3880318.1480 3668696.2670 4064700.6430 8232701.6290 7233705.6490 GSK2194069 344 164.5740 581.5060 161.5705 209.5353 164.5725 324.6691 166.8088 207.3824 168.4901 190.0376 332.7415 387.9945 576.0110 412.3613 185.5160 671.9605 665.1120 500.1694 400.6909 176.1871 330.6022 161.7657 623.1030 199.8038 203.3030 487.7906 207.9035 210.1894 600.9325 176.7070 422.5723 406.6390 487.2633 199.1998 631.7955 208.0852 204.4165 397.3646 364.3700 161.0040 330.6532 617.0381 413.7865 Histidine 110 POS 34092174.9800 35052961.1600 38752912.8200 40593307.7600 39654063.4700 43392768.5100 48452138.8000 48568150.5000 50953480.2000 60622357.6700 77497735.2200 67617481.8200 49860770.0900 51997071.8900 51402217.2400 69528717.5700 62982691.9900 62122585.2800 50804156.4300 51055171.5000 53655100.3800 30047814.4300 30685186.8000 29712659.1700 69414407.0700 77671497.0700 73013004.1400 76848951.8800 77985421.4300 73682433.3300 74338981.7100 80153053.5400 76648484.2400 80161084.0700 79016361.6200 73879420.1900 76079302.8100 73069822.9700 73540964.3000 82386390.7500 79886315.5200 81052800.4500 29236.4062 23384.9131 36505.6796 73881483.1100 80498534.5000 80833042.2100 4696.0665 15918.5403 88390026.9600 85476675.7200 84186819.3800 111106743.8000 115713615.8000 Histidine 83 2064092.6380 2148129.7540 2303853.2500 2405881.1150 2421508.7200 2630160.9540 3009903.3990 2949270.4770 3060059.6540 3846516.8560 4858368.3800 4275389.5110 3077729.6590 3152237.4080 3108808.3740 4435766.2390 3914507.2180 3780871.1910 3109787.0490 3063374.4310 3268399.4420 1731045.9420 1849466.2710 1776027.3890 4367151.4540 4871528.4460 4746935.3310 4819664.0940 4733060.3360 4737779.9910 4946367.3700 4857419.1990 4858533.2490 4979512.1680 4965957.7570 4762316.2290 4753183.9940 4803564.2370 4652863.5290 5269106.3360 5247810.2060 5335195.5850 2024.6620 2412.0259 1048.5015 4933511.3750 5241485.9860 5687428.7700 268.8780 1993.6599 5646319.5060 5733263.4190 5602702.3780 8066232.4020 8206013.0980 Isoleucine 69 80986202.1100 76406326.8400 81817079.0300 88734482.4000 83414270.5000 93843463.3300 103742886.5000 95979966.0500 102654969.0000 118733247.6000 155163011.8000 131344340.2000 104570086.6000 105244415.9000 108083121.9000 135544897.2000 120779328.3000 123245864.3000 105349992.3000 104872258.4000 108695700.6000 71547633.6400 67354504.7500 67008678.5500 75813176.3400 78735711.7300 79319946.1000 79663181.1200 78947289.9100 81132908.0000 80110847.9900 78039639.5700 81950728.4400 84558830.0500 79904932.3400 82018611.8800 77038318.6500 79878218.2100 80076004.3900 80247435.0600 81542607.4900 80418865.8300 15872.9873 3763.6292 3834.0808 60281223.7400 66259840.2800 64356757.6600 40621.4806 11443.5258 83279277.7000 81221610.8600 81416916.0500 88866050.1900 88125807.1900 Leucine 86 53687189.0800 47510435.8100 52585541.6000 54884319.1100 57989466.4600 59296596.6200 73074222.1800 61723461.0900 65942138.3200 79298500.1100 106760901.1000 91976205.6200 71692751.9500 66290707.7400 72620318.7900 91066815.0400 79495958.0600 89627188.2900 70700399.6600 74857571.0500 78779193.8300 42946099.1300 41171894.5100 45460635.8400 50515903.2500 56301814.1100 53580922.2700 57924297.1900 55856112.9800 54040138.3100 54661704.0700 53924941.0100 54023356.3300 55638421.0800 56162205.0500 54925958.2300 54421120.4300 53528462.1300 54670692.7900 54699750.0800 55944308.3400 56914615.7900 5348.1645 1074.0504 1220.3574 36189397.9900 40978076.2000 41748600.0000 18503.8500 1790.0700 67640471.9000 55557395.3700 56657058.9700 58005838.0800 55523086.5900 Lysine 84 25358033.2500 23371450.6900 27163898.6900 28397593.8000 27793788.1000 32429735.8500 43039097.3900 36122369.5600 38817817.5300 48102224.0200 70785908.4500 48596233.8900 47514352.7500 39353217.9900 42031319.1400 57813957.7700 46210703.2100 50956785.6800 45039648.7200 41841234.9600 43438798.4300 9477340.3780 8902116.2560 9258538.7380 33878002.6200 44355023.6100 40786136.2600 37513418.3400 39938872.5400 43461993.7800 40504056.7700 42091229.7000 42632188.8500 44777983.1300 49260217.5100 47057570.8400 41076359.9100 46008548.9300 41720238.0800 43035942.1600 44183961.6500 44997631.4900 88866.5886 73402.0787 91429.6413 24505519.8900 32120670.3500 30986277.9000 25193.0045 117795.4559 41261599.7100 38364203.2700 39166623.8900 97148301.4500 100823594.6000 Malonyl-CoA 303 39296.5675 33493.7761 32591.4876 27732.6882 28226.0804 35119.5900 22117.4592 24780.8312 20460.8829 38415.0464 21386.3342 35235.1061 26112.9795 24855.5647 28185.7545 35246.6516 35637.4647 40791.9814 29455.7100 33389.3357 28366.4601 143509.6582 142257.9001 128790.4354 117.6921 224.5369 151.4738 123.9927 202.6294 78.5032 130.8218 74.0264 123.9678 377.4462 170.4342 119.8805 126.5978 169.2612 221.4107 112.1528 80.1965 259.9793 188.5929 88.6556 88.4236 396.1628 205.1331 133.4634 501.8378 242.3809 292.5183 291.0944 98.1991 309.7071 359.3720 Malonyl-CoA 428 32023.9865 25463.9279 30602.4922 26660.0451 24930.6043 28399.7614 17794.5966 23455.2160 19988.8409 29299.8598 15397.8016 32498.6433 21322.5977 23481.0835 25206.8342 27469.5687 33563.2758 33246.0515 26473.3619 28733.3759 23771.7582 118779.2478 116816.3404 109782.8412 62.8886 38.0893 Methionine 104 92634929.7100 92324976.9800 98934900.8100 101000016.3000 97193969.2500 106323329.7000 111776020.7000 103851818.0000 110603678.7000 125459736.7000 152638880.1000 135141912.0000 109771841.5000 114225840.5000 112927112.8000 136927482.9000 126942627.1000 128727924.9000 110436033.3000 115279285.4000 120781436.2000 87174200.4400 87199521.8300 85840305.8500 70355190.1300 74648891.6200 72894060.7700 72828374.3000 73685868.7800 74247492.8100 71639340.9500 75080106.5700 72998301.9100 75140092.0200 73475559.2900 75831690.5300 70799430.6800 75165077.3800 73826117.3600 74928493.9100 76645305.9300 76607092.2700 27145.7895 19700.2920 15121.2270 61766015.8700 65184811.1000 65965476.6000 1866.0576 35263.9126 77752670.9900 74816373.9300 75142631.5600 84752149.6200 81729149.3300 Methionine 61 45813130.6800 45613657.0800 50266792.8100 51521882.4400 48044573.3800 54894789.8900 58588334.7800 52381483.0000 56346366.2000 69350197.0100 91996420.7900 76423183.3200 57734667.4200 60235329.4000 60661852.6800 78506285.1000 68753029.4000 69640212.7200 57680495.4900 59307841.2100 64851558.7400 43226023.9100 42295043.9600 42006277.8000 33240300.6400 36074835.9500 35039962.8500 34236091.9800 34899530.3000 36626738.4700 34308844.0400 36384323.4800 35710916.0000 37813025.7100 36799451.6400 36399961.8000 33602923.8400 35964454.6600 35694033.2600 36108507.3300 36677324.1900 36587528.3900 11413.8138 13901.8389 10412.5263 28600197.1300 32001144.3100 31197607.4700 120.3132 12878.0557 37170551.0300 36303168.0300 37052960.4800 41715095.4400 41185749.3700 Methotrexate 134 161.5767 159.0133 168.7590 164.8867 402.2862 367.6002 348.1381 184.9930 227.5425 282.1176 167.2786 303.4834 449.7239 139.2307 152.3781 412.6968 396.9408 266.7644 Methotrexate 308 471.2554 529.3080 337.1635 808.4670 844.5223 1195.5612 1257.9130 1499.4719 905.9953 1004.9308 339.9310 1028.4672 656.0022 504.9010 995.4112 328.6870 1003.0068 2099.4366 843.3020 1667.4135 842.2751 2182.9611 1185.4438 1285.4603 863.0358 316.5711 1096.1092 700.3262 513.3352 1423.8277 671.5010 846.0023 381.0174 1229.8252 844.2078 661.8213 889.8340 1461.4568 704.6607 630.6738 772.2648 519.5924 706.5511 686.4028 982.6498 806.9235 1117.5705 599.5653 649.0647 857.4023 606.9136 759.7486 920.8058 1677.8215 1230.0677 Methylcobalamin 147 1111.8807 998.3117 666.6169 712.2969 440.0388 1484.8933 883.5209 571.1005 674.9053 519.0431 555.3553 601.9483 975.6883 754.3379 959.8733 953.7105 699.7452 344.2633 580.7638 668.2340 684.5904 940.0888 1009.0614 404.1573 200.1820 384.0062 156.4468 137.7976 350.1533 143.5539 126.1263 179.4630 144.4432 104.1917 192.5507 210.7262 169.6766 135.0219 75.4313 76.3416 155.1011 144.2189 179.7362 171.2257 44.2750 260.8975 118.5277 182.1391 213.6356 116.1783 119.5271 114.0713 115.7329 222.5549 315.7935 Methylcobalamin 636 Myristoyl-CoA 428 119352.9538 49421.7566 55957.5853 54002.7571 55334.6212 94622.0751 39703.7034 46360.6310 36889.0532 37178.0260 43903.4034 47127.4001 66986.4587 46790.0440 96398.9331 32129.4756 45996.8722 57569.2432 48815.8355 69480.8568 66472.0246 126925.0917 74966.5350 84492.4202 176.5214 177.8875 360.8718 81.3800 326.3159 178.4513 82.7665 78.3407 163.3087 87.5837 350.2551 87.6078 162.7577 157.0737 156.9524 78.0685 253.9004 441.8041 83.6850 80.3247 78.7190 86.7852 439.3706 86.8726 83.4325 78.4699 NAD+ 428 31417014.4800 33778631.7000 35622528.5400 30283226.5100 30919195.0600 32954248.1400 24022765.0400 24837655.6000 26758400.5400 29274542.7500 27186436.7900 29540158.5800 27391210.2400 27886596.0900 25769516.8100 30164293.6000 28767805.6600 29844142.4400 26491618.1200 26805467.1100 30785655.7000 46834098.6900 47825848.1300 50755290.1700 4139.0744 1019.4385 1123.9702 2966.2410 99.6825 399.9410 3510.3312 1330.6290 2127.4829 2898.2362 2251.8396 1005.6858 1029.2866 525.6754 6328.9166 1324.8304 2711.4696 709.2552 293.4027 519.0256 176.8249 6703.0124 2051.9415 618.2232 83.0048 1498.4655 529.0760 387.4625 95.5843 NAD+ 524 23810921.6900 25679400.5600 26971310.8200 22205362.8300 22778615.9300 24184708.9200 18507781.5900 18502687.7900 19683844.6000 22339576.8000 20473644.6400 23189025.0000 20518666.8600 18706424.6900 19461531.5100 22592087.2800 21665534.6700 22921921.5900 19794411.4400 19746907.4800 23252738.5100 33406545.6000 34965325.7000 36900266.1500 3245.0522 2829.4508 2437.5967 2040.8530 1208.1075 966.3197 2996.0587 2887.2016 4896.8678 1949.2733 2574.3994 2513.9259 4234.5568 1970.0988 6628.3621 2625.6815 2449.6260 2290.8034 932.1351 1331.0529 684.9753 7090.7986 2665.3257 1101.5998 436.7544 826.8128 2166.2372 1141.3719 1462.2175 278.5019 646.3890 NADH 348 1017340.6900 743095.7609 887889.8735 863157.1444 780610.0007 1000004.3760 766811.6662 733436.9318 775580.9234 1100518.7590 1067768.2010 1154485.8160 1129077.2730 1060906.9470 1310161.6710 1160645.7620 1050191.7010 1205593.6350 1061948.1960 995524.7295 1267943.8080 502279.8969 409978.8042 370779.4026 176.4209 192.2929 78.3818 283.1943 89.7185 NADH 649 2493446.9030 1730262.7230 2148970.2180 2033055.0880 1963046.0740 2424041.8720 1875336.8290 1698024.6930 1869043.0390 2817894.9480 2540113.5020 2853604.5280 2635041.3970 2592877.9050 3251317.0150 2798550.8090 2835976.1970 2975114.8510 2580628.6330 2288859.7870 2969635.6420 1280898.1070 852942.6591 893703.1848 404.1217 591.4899 796.5233 1284.7622 1342.5518 491.4154 803.8072 1448.8194 571.4767 510.2187 766.1208 805.2444 1423.6643 809.9222 795.4642 436.0160 675.8677 1047.3389 529.8306 762.7827 725.9455 502.1547 1453.3100 637.2264 1163.8206 726.6110 769.9908 895.4243 989.5468 1007.5637 474.3645 Niaciamide 106 214707.3564 249179.6368 243925.7515 256241.0894 229158.8693 215127.0554 272449.8754 225606.9205 258827.9006 201807.6863 170482.0093 140877.6639 178119.5268 202349.1333 212118.1070 194624.7479 191303.0552 210111.7365 224770.4179 222158.3698 195949.9077 186263.7884 238031.9608 235061.6683 435949.8297 449224.5765 467918.0892 447498.7725 442023.4370 486504.6456 446669.2539 483631.3443 482394.8397 499681.4290 508829.8486 508040.9480 425935.4501 411026.0077 470229.7987 430070.6931 435973.3680 372220.1039 4935.3372 3477.6054 1706.7905 458842.1031 483164.3180 518746.6585 6895.0018 15191.6434 454887.4706 415387.5112 455771.1389 1434584.0020 1294171.6530 Niaciamide 80 8847621.5920 10538132.2300 11124464.5800 9979137.2590 10076283.7900 9394230.8570 11343185.0700 9695744.2750 11400252.9300 8784972.9210 7264234.5960 6665397.0070 7197045.3880 8424665.3120 9404768.5800 8585272.6040 8654860.9870 9244083.8210 9789821.6570 9967360.6680 7877312.4200 8950865.0270 9652021.5490 10424407.2500 17565861.4800 18663824.1600 18722140.0300 17408934.3800 17615451.4200 18748823.2800 17813654.0200 18092786.8100 19258877.5600 20373901.4600 21083155.2000 19797324.4000 17453618.9300 17297145.1100 18416062.3100 17428475.9700 18364678.6400 17595863.4400 23207.2897 26715.9109 17369.4839 19141833.0400 20206135.9300 20225253.0000 69378.3024 59822.6813 18214691.4800 17336827.1400 18243977.3100 38201359.6500 35330072.9600 O-Acetyl-L-carnitine 145 10459704.6400 9645229.8690 11118498.5600 10852108.6700 9179893.3260 11615050.8200 9919190.6090 8216470.8770 9115768.3280 9447427.9840 11890355.9900 9605576.2020 10086040.2400 8777895.8030 9442064.8890 10392171.0800 9171901.8070 9707431.5220 10126537.2400 9385101.1270 10305272.5100 7638350.5080 7589360.2060 7189005.3710 150074.0552 150330.9783 163768.6290 169197.4112 149506.4993 157145.8058 162035.3366 170917.3301 157200.0790 166074.4035 179626.8747 179151.0605 153035.8131 161671.9386 170540.0586 187903.2865 174919.0486 159867.2038 776.7104 62.5720 142914.8478 141381.0243 133197.8239 276.5817 152.3291 3457.8543 1926.6024 730.0189 O-Acetyl-L-carnitine 85 284723857.0000 288089049.1000 303170904.9000 296568046.9000 278206026.2000 306145576.7000 293887852.7000 265339329.8000 284434737.1000 283692313.4000 323082021.5000 286733939.0000 291022023.0000 272438722.5000 284935209.7000 299096481.4000 285300995.0000 293595385.5000 290847834.2000 285786165.5000 293893848.9000 245665798.6000 251983924.2000 242524446.8000 7470473.8820 8307543.8060 8081993.2460 8169193.8310 7792956.9530 8250368.2030 7953133.4870 8332060.8450 8408929.6170 8713954.5250 9090819.4740 8707186.5810 7746547.2280 8431597.0890 8352056.0810 9086872.0840 8654709.2970 7674143.1900 8686.8803 5180.9021 847.1719 7386972.9150 7126123.9420 6672521.0010 3393.5465 1493.5322 79855.9808 80941.0073 81711.0711 948.4890 1653.5333 Ornithine 70 17372250.3700 19252064.2100 21415542.5100 18246493.1000 19775000.7200 22260428.6000 23229341.7800 21849073.0400 22632590.8400 26393549.6500 42176432.3000 28160602.6000 24388859.8200 22653469.6600 25743547.7200 32298925.9500 27109835.5000 31439696.8500 25514090.8000 24699235.6000 26938973.6300 21500776.2000 20290149.1900 20789821.1400 15378929.3900 17006072.1800 16456899.2500 16227907.2400 15480020.6700 16636156.6100 16206622.2300 16418820.9000 16512165.9200 19846229.8500 17998607.5600 17055551.1400 15590628.9600 16371958.7900 15474592.5000 15624678.1700 15215418.9800 15313637.3000 97165.6837 84379.6016 99532.5304 21762701.8400 23086122.2900 22378883.3300 10605.4412 40063.9446 1238247.1010 1139169.4640 1187129.3370 22457.8860 254724.1658 pABA 120 11941.8780 12493.7845 8463.2021 11146.1640 9562.9056 5128.1828 41716.1196 24478.5142 31566.5885 32693.4048 188843.6884 37855.8485 29621.1330 30881.1230 25850.6183 54572.9390 28560.7375 33793.8420 26403.6813 18033.2640 25570.2678 3633.8316 3797.2641 4264.8002 26101.0197 21413.9588 19036.9522 21901.3061 8726.1327 30515.9796 59916.4446 67003.7924 64396.3300 60735.6684 77553.1482 82145.8941 71272.2544 69499.1207 76558.2269 148774.9956 152541.0342 227679.6310 2432.1319 7343.6933 3861.4402 11932.9327 6258.3017 7598.9240 2433.6010 3245.3500 781624.2443 715667.3177 741325.6746 66960.9515 61501.1295 Pantothenic 202 8782562.2780 8657435.0470 9032630.6270 8669566.3590 8000620.6860 7966742.0770 7248006.6300 7218892.8050 7387472.0880 9838707.7800 9775551.8810 9393822.9080 6822846.6630 7506010.4800 7524996.6440 9387149.8400 9145142.1450 9202307.2520 8512763.5650 8168447.6540 8942649.3670 15898729.4300 15397450.7000 14852764.0600 3108728.1290 3436616.8170 3239726.9270 3562995.0680 3221543.5810 3336556.9870 3181583.8360 3112070.0730 3348350.7520 3557092.0390 3527547.4300 3422934.6450 3290014.8350 3225241.3870 3146061.7630 2933015.7340 3122043.3510 3070976.4900 235791.1904 179582.4290 218692.3190 2861054.8530 3099737.5290 3160969.5370 477287.4320 469811.1722 1741471.9150 1577558.6390 1644384.3540 13626287.2500 12488314.1400 Penicillin G 289 POS 26400868.2700 35784373.9600 35346309.6000 30098921.2100 36149438.0200 31791790.0500 35644026.6100 34325288.5200 38211951.6200 27624449.6300 23122156.0800 23811152.8500 27874141.1600 30441065.6400 29739792.8700 28266393.2600 31212405.3300 31895161.1200 30235416.3000 28886773.6300 23920385.0700 22715960.4600 26678567.1100 27500160.7900 86375944.4800 88746342.4700 84933297.2700 83944753.2200 83739178.0600 89916053.4900 83707621.3000 83933737.0700 84291349.1600 87820914.1600 91794447.4500 85677409.9800 81135249.8700 84538242.3500 84534774.1800 84670386.7800 84590473.5100 83684413.3700 28130.7000 11431.2000 11685.5000 78025729.1900 81959268.1200 82605382.7800 4381.1000 6252.3000 97721460.7400 96295095.1100 92691972.2300 1023.6000 6762.6000 Proline 70 37836029.7100 35621122.4800 38528050.7300 40260608.1800 36502234.6100 40876661.3400 41239434.9700 36951220.8800 37720955.2400 44579831.2200 55119364.6600 44471351.4400 41952252.0900 40666269.6900 41030282.0400 47255844.6600 42444137.5200 44664660.3500 40514794.4600 39257407.1000 41435035.9300 38117443.6000 35090280.3800 35717551.1200 18001096.6000 18649692.2800 19000470.3500 19128966.5800 18598761.0200 19968425.6000 18480234.4800 18620220.9900 19976300.4600 21087903.0100 20101107.0900 19555683.1800 18417437.7300 19267286.2700 20284990.8500 19085907.8100 18797372.8200 18410464.5000 4614.1745 6727.6102 2180.9384 15833434.6800 17025615.5700 16759719.0600 15301.9031 7433.4141 17544727.0200 16762467.3700 17694785.6300 16549148.2200 15317606.5500 Puro Heavy 121 1205.9613 2700.4450 1514.7027 1195.0402 1040.3159 1222.1335 1467.8420 1016.7185 1825.8885 2259.7700 3104.2023 2030.5821 2730.1376 1452.0268 1263.5215 2220.0867 1477.7280 2304.2371 1893.2430 5091.5579 1805.2393 3027.8809 1009.5656 2490.9945 611.0741 1025.9775 809.9856 1961.5146 2495.1806 1010.2794 1897.2031 1707.8974 774.2276 1798.4663 690.3452 1481.2502 810.0077 609.7810 412.5333 419.6170 2244.2052 1976.7360 1445.6861 791.2871 801.8838 1280.2350 1220.2348 1817.6731 991.8006 574.7343 1608.3864 625.8243 840.6046 817.6003 828.9330 Pyridoxine 134 7783973.7250 9320641.1010 9360323.1620 7990155.9810 9349246.0360 8424359.9060 8796991.3600 8689554.7960 10054234.5800 8072504.2790 6520322.6750 6564627.1380 7830961.9530 8238294.1530 8117495.5550 7986072.1510 8186510.1860 8809476.3100 8377854.7320 7696624.6420 6972669.4830 8278185.3910 8357937.5700 8682752.4510 18283765.7200 19831200.2500 19724901.8600 18930494.2900 19414386.3700 19278871.9300 19448062.6900 18983441.2400 20205991.8700 20765097.8800 20806067.7500 20315395.7600 17936998.4200 18272994.5600 20045978.1600 19684135.7500 20377624.9500 19903372.2100 1220.3420 19672747.7600 21775361.1500 19984748.3600 1272.8475 542.8740 23428592.6600 23059077.1600 23392608.8700 44035044.9400 43957414.4900 Pyridoxine 152 10391643.1800 11812593.8300 12304959.4000 10585090.9100 12480412.5000 10727752.4100 11586554.0600 11444326.2800 13002694.7700 10442480.9000 8863029.3180 8373514.9800 10549166.0700 10385372.5400 10494023.2500 10398090.3000 10707828.5600 11498071.5400 10821060.7200 9779982.8620 9307308.0320 11269259.8600 10578336.4300 11074923.4900 22926717.1000 25495979.6100 24571804.5300 24643151.1000 24636513.5200 25015180.9700 24738978.1200 23186079.8500 24580270.3900 26198028.9600 26548728.5600 24860803.1400 23315444.9900 23214502.2300 24567026.3800 25055693.8800 24913052.9000 25929160.4500 2881.4015 6480.3205 3182.0755 23978385.4900 26774250.9900 26332792.6400 27714.5135 14850.0605 29043949.5100 28380074.2600 29389775.0900 55646713.7700 55160956.9000 Serine 60 30627452.3600 29321444.8400 32322334.0800 36665330.2100 33815638.6500 39211289.9600 45174348.5900 40709599.7600 42155218.0600 48614104.1500 63769814.7000 52398138.3000 46289017.1100 45063900.1400 45320946.1200 53655269.3900 47909621.8900 50777060.4700 47467207.5600 45462157.8300 46408244.8600 37539904.8700 36796076.0100 37616577.0000 27739017.3000 30900602.3100 32210115.5000 30428637.1700 28976188.0400 32562183.0300 29106343.7600 30895800.2700 32128167.0600 30960413.7000 29453946.7600 30292200.4400 29295785.8800 31087190.8400 31576649.7400 31535215.1400 30131348.1300 25853074.4500 29010.7301 22226.8546 10229.1379 20619174.9800 22387363.4000 22978848.2400 120122.2653 49314.2218 30427265.4700 29525274.8000 31437431.1700 30992561.6400 28528837.7700 Thiamine 122 11820629.8800 601.9464 1760.6138 1496.4185 10866011.8600 12803009.9300 486.7112 2887.8166 Threonine 102 7237067.5220 6059004.7370 7081855.7130 7552805.2490 7043680.7300 7986517.9630 9266173.1830 8370012.7930 9010135.9010 14393022.8100 20693098.3600 17875641.4900 10537085.6000 9555651.6040 9782845.7200 17663004.5500 12868017.1700 14281540.9600 11120837.4000 10049158.1700 11939268.9700 6724636.1600 6102104.7920 6348763.2980 11033502.1700 11985045.4600 12364446.9500 11637070.0000 11936199.0000 12083023.4900 12306975.4500 11966637.8800 12271071.7900 13074491.2400 12831960.2000 12066820.6000 11772794.2200 11773779.3300 11998006.5300 12655478.1100 13645429.2900 13905610.4300 1978.1187 2825.2839 1232.7971 11023032.9700 11872203.1600 11720293.3700 11601.6066 10237.9864 13777152.6400 12666447.5800 13438375.8700 37406601.3900 35228561.4800 Threonine 74 POS 13931620.0700 11292317.8700 13226231.9900 14441572.6300 13052651.6000 14759820.7500 17399578.8500 15461782.6900 16913380.5900 26658016.9200 36006465.5100 31826167.8500 19540521.3800 17799366.0100 18220787.4100 31578659.1300 23312290.2600 26429523.0900 20136179.0400 18866791.0900 22250233.6300 12933674.7500 11885318.1700 12370028.5900 21138997.6200 23347499.2600 23145673.1800 22821167.6700 22220725.4900 22875405.9000 23129624.5200 23144529.1700 23630573.5500 23647884.3100 24271437.4300 23402068.9400 22321551.8100 21644481.6500 22972195.2100 24965327.3400 25125608.8100 25342235.3300 9889.9005 35693.5777 21744.2043 21212540.3500 22842913.6000 23022771.4500 51803.1228 15458.7166 26298152.8500 24054576.2000 25501349.6100 64153505.3900 59499430.8100 Tryptophan 118 19363670.1600 18832442.7300 21196750.8900 21025404.2200 20146362.5800 23852908.7100 25429090.0200 22207547.1100 24445286.5300 30720324.0100 42881987.4700 33584364.2800 25138394.7100 26160808.4000 26278059.9400 35779043.3700 31108967.1700 31620205.0400 24861096.7200 25967689.9900 29085842.8000 15543017.4300 14953536.5500 15065758.1700 10471457.4500 11442805.9700 10974087.4600 11019248.9500 11015600.6400 11336566.2300 10848773.5500 11528160.9100 11350216.0400 12596704.5300 12205564.9800 11580424.5900 10420426.3500 10792500.6600 11008167.0100 11600578.0500 11386766.2500 11742842.7800 2050.3329 1600.5715 307.1766 8444569.5150 9474983.2600 8876913.2210 764.8941 104.5112 11466296.4700 11064304.6100 11373481.4000 18093658.4400 17494523.4300 Tryptophan 146 53930437.9700 53599959.6200 58877019.6300 60911168.6500 54061490.5800 64833086.4900 71569492.2200 65267477.8000 68947346.2900 85005696.8900 111295761.8000 89783270.4300 70611785.2300 71543263.6000 73829915.9400 94691079.4900 85191971.3600 88918384.4300 69067357.1500 71431919.9600 77434821.9200 44052206.9600 42357916.6400 44314453.9700 29828480.3700 34131918.6800 31680428.6800 32613963.0600 31442799.8600 34387067.3800 32274245.0900 33956845.7500 32670627.4300 34218300.0600 34123271.8300 33939873.3900 29739191.3500 31187509.5800 32190145.5000 32287796.4600 33167845.0500 33748261.2900 5963.9438 5529.4470 1955.2928 24354862.2200 27624676.8100 25870910.9500 2960.4963 2652.4464 33824781.5400 33133118.8800 33186595.1900 50373354.6200 48905861.5200 TVB-2640 386 204.6493 392.1007 324.6625 204.0904 TVB-2640 412 490.1269 1136.0407 204.7052 203.8731 408.6213 658.6248 329.4131 502.3805 725.4370 422.3137 1027.5921 538.0749 1412.4841 588.3293 1210.1978 794.8239 1434.3376 797.5726 419.5969 611.3151 187.0699 205.8035 201.2151 206.9083 205.6702 1049.9806 210.1155 162.6557 167.4040 633.5180 208.8055 164.4239 494.5136 409.4045 161.9115 410.7788 176.8535 650.4691 203.9019 593.1685 163.5179 331.7736 161.9469 161.5807 791.5022 339.7671 208.7698 210.5654 327.9923 188.3894 TVB-3166 116 7907.5930 8789.2794 7569.3069 7733.8062 8894.1044 7828.4089 10150.2393 7404.0183 9479.0617 5650.4542 8524.6591 13353.7839 4952.9370 6067.8651 6370.1361 7023.5849 11542.5573 6223.0450 7668.0007 4917.8635 9485.3562 8167.2601 10100.6553 12823.3105 2531.8645 3159.4417 4223.7853 3554.4799 1000.1288 3069.0183 2731.2694 2503.3406 3783.3125 1150.0521 629.5303 3333.6301 836.7148 1445.9263 1038.3772 2075.9699 1268.2773 2519.3498 391.6655 1144.3214 609.9422 5056.8921 2515.6029 622.4785 1429.3660 2448.1481 792.4051 409.7106 1315.2022 741.6175 591.8331 TVB-3166 342 616.7929 558.8717 586.9801 171.0361 406.9813 191.9855 610.8889 503.5364 1001.7246 395.3463 356.1872 809.1910 335.5064 197.9499 202.6934 206.0225 391.8219 206.1571 599.2379 400.4858 390.5121 805.5103 428.0305 1333.4196 665.8426 210.4371 661.7552 205.4183 164.7783 493.6212 326.2682 Tyrosine 123 58613893.4000 58107124.9500 70012804.5000 61842426.3200 62884312.5900 74864882.3600 72069203.4200 76357494.3700 77655673.2100 100553908.6000 138827831.9000 112906301.6000 88095028.1300 84715778.9000 85639818.1800 113262022.0000 98980120.2200 102866152.6000 91605946.4700 86164375.7700 99642193.3500 53281408.8600 56227350.9100 55843547.7300 54927081.6200 58327345.7700 54062234.3500 56521668.8300 57648650.0900 59198008.0200 57862386.1400 56619111.6800 56597868.9100 56093748.0600 61446929.4600 55495789.6600 55171577.2600 56485687.2100 56178385.7900 59582032.8300 55374209.3100 59358195.5400 13341.3214 9176.8197 4493.5193 45945266.9700 48205292.6100 47431682.0600 28831.2679 10145.7729 53926131.5400 53781014.7600 53099543.3400 85903178.4200 82665677.5700 Tyrosine 136 67457873.4200 70524433.2800 87393651.9400 77018452.3000 69735546.0500 88911905.9900 90548375.6400 82193419.3600 89932468.2800 112107735.5000 157169640.8000 125104287.0000 99143575.4900 102111920.4000 97173817.8300 130071244.8000 113727052.4000 118414082.7000 105432242.9000 99850717.5400 115254889.0000 58562072.4900 65969547.2100 65975973.0800 63213682.8500 69791625.5000 65136306.1100 70108545.6600 61738872.5800 68145399.7800 67511803.9600 70322794.7000 66313804.5600 69805616.8300 66962573.8200 64193717.0400 61930370.8800 67459851.5700 64196905.8700 68157117.8200 65766190.1600 69690540.4500 17667.8283 9187.7297 4424.5675 52046726.1200 57218512.9600 55158382.4800 28549.7421 7142.1896 64279206.3100 66343369.7300 65201912.0600 95256625.8000 96056817.2900 Urea 44 4145743.0840 4155846.1450 4723549.6550 4155843.0680 4394764.2660 3978401.2920 4152230.6310 4119461.5090 4312239.1340 3740337.6790 3124136.7420 3411347.0190 3494515.3870 3972570.1410 3796898.5630 3722259.2290 3696040.6360 4066736.9780 3916525.0040 3749592.6130 3635373.3780 9189906.9770 7778047.1550 7824159.4690 9321546.3560 10667159.3000 10438954.6000 10125908.2400 9997752.9500 10710661.2200 9903516.8750 9999291.1010 10360068.7300 11177177.0400 11819007.3300 12094274.9300 9865022.1110 10102743.3600 10203264.2400 9550937.4280 9520351.2620 10158082.9800 140191.2528 235225.5342 102820.6897 14180042.1600 14839083.9800 14538426.2400 3069713.8750 1993983.4070 1617954.3970 1653417.1370 1627822.7640 24355.7874 90638.4911 Valine 55 16061024.9200 15084140.1900 17055354.4800 17786738.7800 16827195.5300 18876883.0800 20995624.6300 18775871.7500 20004655.8300 24335719.5700 30723971.0200 25942886.9400 20909603.2900 20670299.8600 21259588.1800 26909375.6100 24084779.8300 24760518.2000 21155821.4000 20559930.9700 23582511.6500 10073297.1000 9848554.7150 9748115.2370 15204417.0900 16552604.8600 16295284.6300 16041444.4600 16118540.4600 17065641.5000 15790488.2500 16983329.7000 17056684.0100 18275271.8000 17890629.3600 17352369.2200 16123207.8000 16931617.1700 16786031.4300 17625889.3200 17015313.1200 17356158.0400 5835.8173 7589.2658 1922.6459 10926066.6500 11947404.2400 11654414.6900 26886.9609 11304.3115 16341630.3200 15727661.6900 16351578.3000 38439050.5700 35004273.0100 Valine 72 46889130.0600 42770605.2200 46860851.3900 50812098.7500 46162228.8800 52101371.3500 58189706.9600 51367997.4000 55408471.6300 67022619.1700 80973551.5400 69042611.1300 57293706.7200 57814600.0600 58377628.9500 71517941.8700 65330814.7800 66356218.5800 59516398.6100 56662428.4700 60641304.0100 29967782.9800 28444618.0800 29310120.7400 41016905.7500 44336389.6400 45261793.4800 45024813.2000 44436929.7800 46836187.4700 44528109.0000 46024320.0300 45552772.6500 47084554.3600 48996969.7900 47263800.7500 45160531.9300 45152221.0300 46499075.3000 48234088.7700 46162851.9800 47739073.7800 7952.5520 16118.8462 4733.0277 31019896.2900 34133848.8000 32469687.6200 80650.9491 30647.8996 44580750.6900 43208358.5000 45889412.7400 90067371.4800 86056564.4800 VY-3-135 355 495.0916 1939.2070 1373.3225 1212.7218 1223.9609 3290.9142 1540.2144 202.6280 1359.9665 582.8955 1144.0324 4448.5493 421.0550 1264.7310 356.4985 794.2749 395.5181 329.3346 581.7208 613.0262 192.8473 194.1397 1122.1703 502.6616 203.4935 1182.7052 2277.5817 957.2703 200.0041 2052.7873 1124.7440 166.9477 808.1352 407.4165 209.2708 685.9525 1269.3248 877.9640 1181.3464 378.1074 635.9805 392.5155 1012.1885 917.6199 489.8699 483.1306 3219.6926 197.4721 163.0252 1458.0781 850.0043 1148.8012 VY-3-135 412 31500.3668 12457.2820 11006.4483 32958.9103 24800.1185 72641.3388 48964.0004 24905.9170 22412.4001 19280.3776 36396.4506 27919.1008 166047.1138 13839.3357 30572.9596 36351.9739 64120.3850 12996.5011 21821.8953 13022.3567 33660.5526 20349.6836 44785.1921 16094.6639 10497.2719 13415.8383 9819.7036 12512.9124 22107.4209 10242.2799 16846.8983 29131.7099 34935.2672 11413.3314 10123.5048 10924.3594 31157.7200 28607.7269 16016.6388 54902.5117 7499.6666 15932.1668 2867.3261 4285.5759 8892.1777 11362.0836 13974.2867 17011.8962 3293.9527 3323.4833 4895.0232 9493.5093 16874.2065 2597.7574 4977.7473 VY-7-137 233 1828.0000 610.5000 1019.5000 613.7000 1833.2000 659.4000 805.2000 496.2000 VY-7-137 508 76292.7512 42124.7864 41416.3751 63770.8281 56946.0762 68814.1604 58247.4987 34124.9245 41146.3641 70793.3334 110096.5437 57783.7928 70241.2879 70871.4141 65983.9040 101525.3051 67718.2036 82049.7618 65411.4775 75723.2631 78235.9603 50519.9455 41637.7832 59611.9931 13344.8750 14393.7559 14688.3100 8625.0377 10774.2118 13912.3507 23383.2352 12237.5552 7883.3391 9473.8093 18381.5935 20033.9731 18444.8371 14977.5106 17030.6455 10770.6257 33418.8522 28505.8043 1199.0421 1218.3511 1316.0927 4940.0985 7466.8019 8022.2951 3938.6304 3146.3418 16727.7142 18128.4991 41355.9396 1309.0779 2021.8981 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant Acetyl-CoA 303 444493 C00024 5.59 Acetyl-CoA 428 444493 C00024 5.6 Acyl-L-carnitine (18:2) 85 6450015 Adenosylcobalamin 147 70678541 C00194 5 Adenosylcobalamin 341 70678541 C00194 5.01 Alanine PARENT POS 5950 C00041 6.35 Asparagine 87 6267 C00152 6.7 Biotin 227 171548 C00120 2.82 Cerulenin 207 5282054 C12058 1.56 Cerulenin 89 5282054 C12058 1.56 Choline 60 305 C00114 10.79 Citrulline 113 9750 C00327 7.04 Citrulline 70 9750 C00327 7.04 Cyanocobalamin 147 5311498 "C02823 4.36 Cyanocobalamin 457 5311498 "C02823 4.31 Cysteine 76 5862 C00097 6.05 Cysteine PARENT POS 5862 C00097 5.86 Doxycycline 321 54671203 C06973 2.66 Fasnall 218 16230362 1.79 Folic 295 135398658 C00504 7.79 Glutamine 130 5961 C00064 6.57 Glutamine 84 5961 C00064 6.58 Glycine PARENT POS 750 C00037 6.91 GSK2194069 344 67376285 1.55 Histidine 110 POS 6274 C00135 6.35 Histidine 83 6274 C00135 6.35 Isoleucine 69 6306 C00407 4.38 Leucine 86 6106 C00123 4.14 Lysine 84 5962 C00047 12.24 Malonyl-CoA 303 644066 C00083 7.97 Malonyl-CoA 428 644066 C00083 7.97 Methionine 104 6137 C00073 4.58 Methionine 61 6137 C00073 4.58 Methotrexate 134 126941 C01937 4.65 Methotrexate 308 126941 C01937 4.53 Methylcobalamin 147 123134034 C06410 9 Methylcobalamin 636 123134034 C06410 Myristoyl-CoA 428 11966124 C02593 2.82 NAD+ 428 5892 C00006 6.11 NAD+ 524 5892 C00006 6.1 NADH 348 439153 C00004 5.99 NADH 649 439153 C00004 6.01 Niaciamide 106 936 C00153 2.55 Niaciamide 80 936 C00153 2.56 O-Acetyl-L-carnitine 145 7045767 C02571 4.1 O-Acetyl-L-carnitine 85 7045767 C02571 4.09 Ornithine 70 6262 C00077 11.55 pABA 120 978 C00568 3.87 Pantothenic 202 6613 C00864 2.69 Penicillin G 289 POS 5904 C05551 2.58 Proline 70 145742 C00148 5.17 Puro Heavy 121 439530 C01610 1.59 Pyridoxine 134 1054 C00314 2.66 Pyridoxine 152 1054 C00314 2.66 Serine 60 5951 C00065 6.97 Thiamine 122 1130 C00378 10.4 Threonine 102 6288 C00188 6.15 Threonine 74 POS 6288 C00188 6.15 Tryptophan 118 6305 C00078 4.68 Tryptophan 146 6305 C00078 4.68 TVB-2640 386 66548316 1.62 TVB-2640 412 66548316 1.62 TVB-3166 116 72947731 1.65 TVB-3166 342 72947731 1.59 Tyrosine 123 6057 C00082 5.51 Tyrosine 136 6057 C00082 5.51 Urea 44 1176 C00086 4.07 Valine 55 6287 C00183 5 Valine 72 6287 C00183 5 VY-3-135 355 1.55 VY-3-135 412 1.54 VY-7-137 233 1.65 VY-7-137 508 1.54 METABOLITES_END #END