#METABOLOMICS WORKBENCH dmukha_20240821_164857 DATATRACK_ID:5139 STUDY_ID:ST003430 ANALYSIS_ID:AN005633 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 GSK2194069 ST:STUDY_SUMMARY BT-474 human breast cancer cells were treated with various concentrations of ST:STUDY_SUMMARY GSK2194069 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 GSK214069 10 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 10 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 08 BT-474 GSK214069 1000 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 1000 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 09 BT-474 GSK214069 5000 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 5000 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 11 BT-474 GSK214069 10 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 10 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 15 BT-474 GSK214069 1000 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 1000 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 16 BT-474 GSK214069 5000 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 5000 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 18 BT-474 GSK214069 10 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 10 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 22 BT-474 GSK214069 1000 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 1000 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 23 BT-474 GSK214069 5000 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 5000 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 06 BT-474 GSK214069 200 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:200 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 200 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 13 BT-474 GSK214069 200 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:200 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 200 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 20 BT-474 GSK214069 200 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:200 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 200 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 07 BT-474 GSK214069 500 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:500 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 500 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 14 BT-474 GSK214069 500 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:500 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 500 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 21 BT-474 GSK214069 500 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:500 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 500 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 05 BT-474 GSK214069 50 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 50 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 12 BT-474 GSK214069 50 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 50 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 19 BT-474 GSK214069 50 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 50 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 03 BT-474 GSK214069 0 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 0 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 10 BT-474 GSK214069 0 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 0 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 17 BT-474 GSK214069 0 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 0 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 25 BT-474 GSK214069 10 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 10 nM med.mzML SUBJECT_SAMPLE_FACTORS - 30 BT-474 GSK214069 1000 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 1000 nM med.mzML SUBJECT_SAMPLE_FACTORS - 31 BT-474 GSK214069 5000 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 5000 nM med.mzML SUBJECT_SAMPLE_FACTORS - 33 BT-474 GSK214069 10 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 10 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 38 BT-474 GSK214069 1000 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 1000 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 39 BT-474 GSK214069 5000 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 5000 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 41 BT-474 GSK214069 10 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 10 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 46 BT-474 GSK214069 1000 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 1000 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 47 BT-474 GSK214069 5000 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 5000 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 27 BT-474 GSK214069 200 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:200 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 200 nM med.mzML SUBJECT_SAMPLE_FACTORS - 35 BT-474 GSK214069 200 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:200 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 200 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 43 BT-474 GSK214069 200 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:200 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 200 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 29 BT-474 GSK214069 500 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:500 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 500 nM med.mzML SUBJECT_SAMPLE_FACTORS - 37 BT-474 GSK214069 500 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:500 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 500 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 45 BT-474 GSK214069 500 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:500 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 500 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 26 BT-474 GSK214069 50 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 50 nM med.mzML SUBJECT_SAMPLE_FACTORS - 34 BT-474 GSK214069 50 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 50 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 42 BT-474 GSK214069 50 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 50 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 24 BT-474 GSK214069 0 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 0 nM med.mzML SUBJECT_SAMPLE_FACTORS - 28 Bottle medium Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-Bottle medium.mzML SUBJECT_SAMPLE_FACTORS - 32 BT-474 GSK214069 0 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 0 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 36 Bottle medium Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-Bottle medium (2).mzML SUBJECT_SAMPLE_FACTORS - 40 BT-474 GSK214069 0 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 0 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 44 Bottle medium Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-Bottle medium (3).mzML SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-Blank.mzML SUBJECT_SAMPLE_FACTORS - 48 DMEM/F12 no adds Sample source:NA | Sample Type:NA | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 49 Blank Sample source:NA | Sample Type:NA | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-DMEM_F12 no adds.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 GSK2194069 for 24 h. TR:TREATMENT_COMPOUND GSK2194069 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 03/04/2023 AN:SOFTWARE_VERSION SCIEX Analyst 1.7.3 AN:OPERATOR_NAME Dzmitry Mukha, Ph.D. AN:DETECTOR_TYPE High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier) AN:DATA_FORMAT .WIFF #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:MS_COMMENTS Data were analyzed with SCIEX Multiquant 3.0.3. MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 500 °C MS:CAPILLARY_VOLTAGE -4500 MS:DRY_GAS_FLOW 70 MS:DRY_GAS_TEMP 500 °C MS:ION_SOURCE_TEMPERATURE 500 °C MS:ION_SPRAY_VOLTAGE -4500 MS:MASS_ACCURACY UNIT MS:SOURCE_TEMPERATURE 500 °C MS:SPRAY_VOLTAGE -4500 MS:DESOLVATION_GAS_FLOW 70 MS:DESOLVATION_TEMPERATURE 500 °C #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts per second (cps) MS_METABOLITE_DATA_START Samples 04 BT-474 GSK214069 10 nM cells 08 BT-474 GSK214069 1000 nM cells 09 BT-474 GSK214069 5000 nM cells 11 BT-474 GSK214069 10 nM cells 15 BT-474 GSK214069 1000 nM cells 16 BT-474 GSK214069 5000 nM cells 18 BT-474 GSK214069 10 nM cells 22 BT-474 GSK214069 1000 nM cells 23 BT-474 GSK214069 5000 nM cells 06 BT-474 GSK214069 200 nM cells 13 BT-474 GSK214069 200 nM cells 20 BT-474 GSK214069 200 nM cells 07 BT-474 GSK214069 500 nM cells 14 BT-474 GSK214069 500 nM cells 21 BT-474 GSK214069 500 nM cells 05 BT-474 GSK214069 50 nM cells 12 BT-474 GSK214069 50 nM cells 19 BT-474 GSK214069 50 nM cells 03 BT-474 GSK214069 0 nM cells 10 BT-474 GSK214069 0 nM cells 17 BT-474 GSK214069 0 nM cells 25 BT-474 GSK214069 10 nM med 30 BT-474 GSK214069 1000 nM med 31 BT-474 GSK214069 5000 nM med 33 BT-474 GSK214069 10 nM med 38 BT-474 GSK214069 1000 nM med 39 BT-474 GSK214069 5000 nM med 41 BT-474 GSK214069 10 nM med 46 BT-474 GSK214069 1000 nM med 47 BT-474 GSK214069 5000 nM med 27 BT-474 GSK214069 200 nM med 35 BT-474 GSK214069 200 nM med 43 BT-474 GSK214069 200 nM med 29 BT-474 GSK214069 500 nM med 37 BT-474 GSK214069 500 nM med 45 BT-474 GSK214069 500 nM med 26 BT-474 GSK214069 50 nM med 34 BT-474 GSK214069 50 nM med 42 BT-474 GSK214069 50 nM med 24 BT-474 GSK214069 0 nM med 28 Bottle medium 32 BT-474 GSK214069 0 nM med 36 Bottle medium 40 BT-474 GSK214069 0 nM med 44 Bottle medium 01 Blank 48 DMEM/F12 no adds 49 Blank 02 DMEM/F12 no adds Factors Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:200 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:200 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:200 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:500 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:500 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:500 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 nM GSK214069 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:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:200 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:200 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:200 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:500 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:500 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:500 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 nM GSK214069 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: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:NA | Drug Treatment:NA Sample source:NA | Sample Type:NA | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA aCD 101 170.8816 178.5876 180.5282 168.5918 157.2762 137.2322 136.3024 aCD 161 180.6447 638.5378 187.2024 474.9121 346.8752 368.8628 714.1868 342.7269 181.4798 181.4848 355.2685 551.9033 182.9500 178.7979 351.7419 536.1413 174.8513 497.8495 341.6338 487.3455 307.4409 308.0671 158.5826 152.5623 300.7414 292.5235 323.6744 999.7809 499.3488 156.1795 295.5594 708.7251 797.9609 321.1322 307.2302 286.9496 439.9614 157.5492 858.1199 159.9145 144.3777 320.9021 437.7707 291.9389 506.6540 283.6434 134.3613 Acetic PAR 4793706.4300 10983.4380 42568.6072 48323.1784 236098.7368 3619702.8730 421118.6519 4561155.4700 5201241.6240 2265140.1900 267317.8651 1922269.1790 215318.0354 169161.2785 56556.9920 20909.1798 2279234.9920 160955.9898 6179199.8760 3816577.2270 4841245.2250 328404.0526 736829.6020 1078317.6920 636981.8591 1207162.5850 1424063.5530 41186.7283 1074558.9960 1548912.1550 669005.7095 31136.0092 50699.7499 744039.6354 493169.3256 457522.6165 784889.0420 219570.3385 554941.6074 294835.7309 71633.1940 205159.5463 763744.2999 57192.6743 737807.1349 3283082.5540 4108233.5270 3531320.1380 2994024.8070 Acetyl-CoA 408 1366177.9750 1799238.7840 2009091.1140 1374388.7930 1655992.3020 1614767.1380 1503709.8460 1732982.2900 1872737.1000 1762150.2050 1337535.4070 1667615.4040 1894848.4060 1813461.0210 1799424.8760 1303383.8650 1294722.6960 1226892.7860 1263422.3800 1136565.1310 979329.9930 595.7225 460.5788 88.3542 147.1203 296.2689 75.5138 75.2043 150.2315 475.7751 267.3004 87.0214 372.9323 77.2997 312.5395 715.6066 89.7822 230.5100 557.1291 147.5626 74.6852 79.2741 264.6208 87.2184 Acetyl-CoA 461 1002321.1730 1312291.1630 1505146.5790 1062737.5730 1251510.2870 1239916.1050 1149504.7850 1288512.3710 1422994.9040 1308905.6450 1016334.2340 1250714.1050 1453664.8440 1334594.6350 1327533.6940 1019554.6160 951827.8394 888111.3036 958445.5880 837968.6609 730667.2043 173.6288 77.6661 73.6402 151.0055 87.0317 84.8474 153.5348 151.3535 229.6893 76.3745 174.0427 171.5508 530.6030 82.7015 77.0448 76.1315 452.8207 77.9507 160.0647 77.5272 164.5336 65.1330 167.0477 72.3875 Acetyl-CoA 79 3336229.6400 4623711.0110 5036004.1800 3504931.2980 4194470.9140 4264105.8280 3814909.1500 4429169.4050 4500385.8370 4510914.5070 3616151.2160 4457387.2000 4761295.4320 4758853.3390 4812557.0270 3328211.9190 3199576.6350 3066268.3380 3354936.8270 2919552.3750 2583952.5980 818.0294 951.1078 653.5554 1006.4228 938.0533 857.0603 695.1842 1218.7658 1058.0148 3334.4061 1066.3143 1052.8018 784.6468 811.3324 1300.0922 1431.4880 1686.9517 1331.7318 2913.4136 1553.1039 1239.5172 2277.1690 608.6500 506.0146 1368.7346 374.8138 1340.5994 595.3485 Alanine NEG PAR 56457027.2900 43471298.3200 40809130.5700 48036391.6900 42533060.7700 40960986.5300 47892924.3800 43770044.9800 41762043.5400 42770597.8900 39336542.2200 41479754.5500 41122106.0500 42309921.5300 41811894.4500 45478963.2100 44477468.2900 44992592.5200 57107790.8200 47362411.3100 48024468.0900 3155869.4810 2253909.2660 2279069.3200 3173826.3570 2425241.3880 2425735.1840 3274018.1010 2331121.7470 2359013.6360 2443702.1430 2359684.7480 2257957.1290 2265372.7880 2328468.5720 2484615.5630 3113992.0420 2882784.9460 3023694.3330 3278409.5750 12055279.1400 3288502.0170 300389.4959 3481658.2780 203527.3470 9237.5196 1102917.1300 15716.1636 1208572.8260 Arginine 131 31214603.2800 38214988.8800 43158600.1300 26321274.4600 45872127.9700 37344341.8100 28139503.0700 42493688.8600 43131405.3100 36317201.6800 39252607.9700 45639594.3500 41051477.4200 42811142.0100 44481932.7500 42041771.5600 38073390.1000 44081567.1900 50420187.2800 47606199.8000 44117476.6700 78198516.0800 74939429.7400 77515370.6900 78542042.9300 75302842.5100 81275535.5000 78588032.4300 78232292.3800 76433925.4100 75750198.3200 76062243.5500 77943412.8100 78240231.6000 77488170.1000 77139116.5200 82288538.2600 75202199.8900 76928202.1800 76645591.4400 90533672.3600 77896557.6800 84331820.9100 75296901.0100 88013862.8900 187578.1690 57789216.0300 158752.3211 57925889.3900 Arginine 156 1935154.8410 2391278.3390 2667286.2950 1599694.6290 2803504.3720 2282848.3250 1743827.9220 2627452.8740 2671545.2700 2241824.0370 2417815.9180 2834805.3970 2557870.2320 2636796.4890 2740383.1130 2602540.6770 2344308.4920 2746783.5520 3107982.1910 2923579.9540 2708300.6360 4939186.4770 4772977.2260 4881472.0310 5021479.1980 4810553.8130 5241559.0230 5021947.8450 5007460.6520 4829336.0330 4858145.1520 4851518.9510 4932384.6140 5026056.4230 4895162.4350 4897061.0990 5317712.3360 4802343.6260 4894509.2920 4845186.1300 5874383.5530 4891214.4660 5438918.6030 4772272.7040 5676216.1280 8764.9903 3618049.2670 10330.8996 3625589.6480 Ascorbic acid 157 338362.5802 211505.0604 184675.6789 317430.2754 215312.0083 203947.4951 343896.4428 230602.6988 189249.8393 257605.7094 217541.6391 251320.5901 224202.1527 227139.5644 226082.7477 283768.2812 282117.6830 311572.6579 336750.8728 314922.8917 323650.4512 34338.2594 35767.0947 31380.7336 24162.4734 32193.3718 51673.3319 39161.0445 54077.2737 27320.4019 43097.9345 31299.7974 61346.8686 29667.6626 24954.8073 53857.1625 27260.6863 18331.9065 22372.4958 45282.1504 23097.9382 31097.5764 16616.6352 47161.1751 20881.9337 44560.5044 109555.8140 46534.0689 98593.4991 Ascorbic acid 79 2359.0187 9532.8055 3880.9158 10475.8344 13853.7010 39584.5861 25597.0503 26888.6199 10567.4890 25286.7503 21286.6915 18161.0727 15389.5677 5273.5145 50297.1154 14279.4033 7609.6592 21838.1280 12745.5031 5653.9445 9903.2381 17294.8200 3400.1001 17494.3361 11552.3675 13171.6672 19249.5254 10995.5288 10854.5942 26930.2911 7000.4331 11146.5673 7131.0119 Asparagine 113 33492102.2300 31894796.9300 26652998.2900 29862175.1800 30225143.7200 23917568.0200 28519318.0000 31037820.0100 23424617.2500 30139951.9600 27710886.9800 29320378.2300 31446886.1100 31168787.6400 30975926.0800 28756652.9800 27880652.4900 27572775.5300 33370416.3000 28346768.8100 28485480.1300 10114965.5200 9854777.3810 10138852.6100 10194785.3200 10430726.4700 11253686.3600 10236959.7000 10142534.9500 10640113.1000 10005543.1100 10173125.1000 10347023.3800 10382942.8800 10032026.4700 10251200.9600 10559247.5200 10369412.5400 10036317.4600 9770352.8900 12686990.2000 10351363.2400 12163793.1100 10267390.6800 12310675.6000 3489.2595 1796616.2140 3088.8856 2241269.0360 Aspartic 115 20812166.4300 18882867.5400 17529891.5200 18823397.2200 19540707.8200 16177532.5300 21390321.3100 18791674.9800 17879221.4300 20554735.1300 17535880.1400 19421662.4700 18615880.2800 19050837.3300 18863057.3100 18970127.1900 19620764.8000 19964739.4700 19496887.2100 19379272.0300 17935644.9600 8802619.3640 8606745.2460 9118611.6540 8881530.3670 8839117.5230 9489959.1790 8874629.5310 9017901.7230 8613801.5950 8810020.6390 8892681.8670 8635864.4540 8684188.1290 8086321.7250 9105750.3740 9247851.1900 8774477.7720 8892779.4010 8438529.4250 9372247.1610 9386947.7540 8468115.2900 9122053.7290 8708045.7220 1045.1666 3380934.0940 793.6063 3505775.4850 Aspartic 88 74894422.8500 66452450.9300 65045562.5200 67924286.6400 71131542.2000 62214605.8700 74903108.1700 68763058.1300 65390976.4100 70169532.4000 67256852.8900 71306096.8600 67089921.2100 69752454.9700 69158879.6100 68040164.1400 73592203.5000 71250067.9100 68660011.7100 69937968.0700 64442763.8300 34558676.5200 34222613.7300 34277024.5700 34886088.8800 35157989.7700 38526131.7700 33859082.4900 36825850.6700 37470434.3100 35073681.6000 35403134.9900 34502369.6400 32185178.8700 31688974.7900 36976610.8900 34387825.7000 35007189.8300 34734317.1600 36579942.9000 37609824.1300 35264044.1600 32580419.6600 35642520.6200 34872890.2900 7326.8906 13015291.9700 4695.4297 14776180.7000 Butyric PAR 7649206.0310 5441903.6470 5600577.7520 6812101.1250 5382587.6160 5410388.1150 6497451.3430 5366128.0930 5449376.3680 5048859.2850 4532705.6410 4932617.7810 5121153.0670 5054956.4590 5219724.4170 6011879.6460 5381438.4300 5503296.9470 7712311.0820 6573561.3930 6387636.8590 1367017.6090 813041.4595 758050.5813 1302681.6430 808818.4078 753033.9693 1437898.8880 832820.4065 753470.9397 883697.2905 927583.3668 823707.0334 798679.6034 773038.6570 871648.8554 1326252.1820 1182816.5970 1297034.2490 1404359.5030 43237.4296 1494722.9910 47866.2383 1633266.0080 138831.9206 324471.8069 2972820.5150 409499.7679 2961964.6090 Butyryl-CoA 408 180353.6840 6015.9992 8346.7288 185208.6019 8931.1045 6465.8808 158017.8589 7936.0758 7274.7128 22480.7132 14790.3412 19129.1275 11281.2704 9386.3186 8755.3181 130303.7354 99963.7938 104097.6949 259452.6560 211053.8678 216511.0368 228.1284 200.4357 486.5471 109.0731 122.6454 105.7567 269.8085 163.2569 159.2349 55.9764 111.4827 111.0415 74.4008 212.9966 210.2834 224.3163 222.6639 54.2982 126.7074 269.5799 223.3907 306.7315 340.0295 85.7524 102.3462 52.9638 37.5566 75.3045 Butyryl-CoA 79 464440.7967 17138.9256 18318.3230 454748.8045 29405.9491 16153.5652 445095.6363 15957.4840 20404.9520 52083.8775 37134.4267 44569.3535 22992.0006 31110.3023 27373.1902 314796.3678 224844.1853 253101.2496 679463.4156 501357.8449 534886.2905 974.3530 1124.3587 1208.3890 544.5897 2295.1929 1059.5226 1501.5472 898.3259 714.5178 804.3859 822.1878 1595.5802 909.6302 561.1206 583.9705 1266.2490 920.8773 552.3758 855.2828 1129.3638 890.3250 1201.3753 925.2839 453.0036 738.2958 728.7579 309.8432 416.2104 C75 209 14950.8845 15382.9929 14777.2047 17219.3528 13985.6195 9009.2248 8934.0749 9989.9184 12886.1482 15062.1799 15460.2169 21839.2353 15160.7163 8096.0038 13245.5050 15557.1892 17285.5462 18769.1664 32281.4035 8360.3418 13064.2821 3174.2812 2415.3154 4552.7647 4340.6498 4036.6400 3121.9699 7710.7941 3033.3631 3794.6926 3636.6725 6418.1002 5166.6085 3545.4510 6130.2150 2647.4628 2476.2635 1796.1802 2516.1974 6967.1930 5965.7954 3530.7231 3113.1602 7770.3161 3054.0011 11831.3048 5601.7801 7558.1544 17034.2173 Citric 111 1679660.6380 1548015.7140 542475.1099 9270.4692 9615.6420 Citric 173 32254023.0300 42038732.5500 40665987.8400 30914210.4600 38778449.4600 42405629.6300 39478646.5000 38471247.9100 37470471.2600 39917071.3500 40222395.4600 41018602.1200 39975970.4500 31242303.7900 27357451.6200 339014.7467 269533.5085 181341.8475 183416.9034 151473.0525 144993.1226 158151.3756 224700.0475 180989.2649 121316.2910 181403.7773 227367.3597 201226.5069 323092.7400 809.3167 154991.8679 119766.6980 181550.9917 31899.6989 1496.9642 45343.6448 Citrulline 131 201857.5700 243449.4983 229962.6467 161570.2267 243849.2754 214896.0824 187290.3024 240245.4508 203958.8823 215142.9461 188469.9646 226983.1063 217875.3922 210993.3799 225545.8697 201955.6802 183171.5019 194766.1680 242722.9371 203613.1021 187117.1776 184584.8083 188693.4925 203857.2354 198291.5655 202092.2781 203787.6067 188187.7426 195434.7803 201913.9180 216441.7782 206927.9655 197061.6017 194333.6914 175510.0154 188075.4019 199711.9596 179121.4670 195690.1819 167817.1203 84716.9353 199389.7099 73480.5166 200930.3367 73431.8967 1012.9694 16063.1917 2195.8589 17388.0963 Coenzyme A 408 811103.9964 1168226.5390 1190427.7330 925227.6446 1395408.5850 1236193.6070 1074572.5340 1346958.7990 1382136.8130 1291842.5050 1063031.3690 1328066.5720 1141407.7610 1265941.1470 1324155.8550 1061176.2900 1106414.8390 1164825.6770 1008092.4650 1139069.6150 971674.7611 3380.1819 906.8414 1012.4977 307.6788 525.6188 220.4815 310.1850 736.9072 209.8591 533.3157 733.8307 325.8133 1574.6936 202.6164 100.4148 1472.5515 750.1507 625.3490 2347.8248 558.4213 1061.5183 507.4147 103.0226 525.5082 212.4894 104.9224 302.3673 213.9978 Coenzyme A 79 2290701.5970 3222699.1440 3308673.6690 2624140.3890 4051882.3420 3511598.9400 2981724.7130 3728809.9100 3910501.9790 3555565.2300 2922453.3000 3715482.6980 3183972.3820 3803279.0850 3681227.1610 3035126.3790 3220331.1780 3263839.4560 2856901.4320 3156767.3370 2738473.6360 6513.0978 1488.3142 2121.4307 874.6652 2326.6588 945.7051 1141.3719 2204.1497 1377.8322 4520.6471 2583.9619 1361.0974 2882.9903 3594.8309 1327.3539 8834.5949 3528.6038 1557.3018 9918.0262 3095.8028 2320.2050 2342.3968 2421.7746 2512.8867 2923.6360 2151.2553 1142.5653 1754.7818 Cysteine PARENT 246764.7834 220024.4327 231253.9375 235065.9624 380169.8636 273374.1836 325103.3925 265119.4098 342738.9564 410642.2562 205579.4771 492872.7533 255048.7891 261625.1727 282644.3477 481902.4856 259117.8580 379585.9166 319604.3182 618138.6636 417015.5486 130903.9956 68078.9189 173959.0788 51594.6583 4450.9325 154660.3337 201103.7574 237803.3226 156970.9992 16161.6979 172451.5727 4496.7195 220621.7963 20813.7787 162968.5305 39519.9368 132206.0699 163266.4640 189128.2655 18065.8602 191298.7640 6078.5107 237016.3151 255451.6094 6283.7116 27192.3381 1922.8585 475742.6636 Cystine 120 929299.1184 1123552.4090 2542528.5910 454071.3480 528135.3396 1390204.9520 240086.7888 1131952.1440 675305.0749 1921568.8260 2263237.8180 1604934.7370 1431333.0450 1263667.8790 1311265.6350 2399375.6770 1366591.3360 598757.5949 3174420.0860 2287523.2420 1862337.4210 31624831.7300 30406315.0600 30670352.4100 30542201.3200 30775418.5300 31305474.0300 30143035.7100 31153509.0300 29782335.2200 31099519.4100 31445764.7100 30299378.3800 31700330.2400 30250402.8600 29989380.2200 33266271.5500 30262261.3400 29790974.3300 29255276.3900 38673177.9500 32144877.9300 35425346.8300 28809106.1300 36454417.9000 19232.4895 6249546.3400 9435.0336 7718845.0600 Cystine 74 291902.1770 340430.3220 757027.5930 146954.2250 157559.9211 420422.0831 70349.6802 335915.3437 232718.0335 577972.6291 715547.8484 508783.2390 413117.6000 378159.4729 392218.7207 735834.7520 426811.9843 177700.2219 1006037.9300 672634.1993 547950.2930 9553829.9400 9117678.5550 9415581.4980 9261930.4250 8845632.8660 9543415.4400 9022856.6610 9344130.0660 8856184.3940 9525803.2550 9460497.1900 9137004.7790 9546622.6200 8865713.6700 9105627.7730 9889558.2350 8995622.6990 9167333.1530 8946135.8160 11795091.4500 9661388.5190 10897720.1100 8968040.5650 11442779.8400 4646.8361 1942484.6530 3207.6042 2236331.7670 FAD 408 291292.7429 236296.1958 232843.3017 255406.3789 231961.2793 204241.3848 257826.7344 226890.5090 208322.7741 254818.6578 208877.3690 211389.1216 241752.7649 219937.2157 212899.3807 261042.8542 231461.2652 205910.3288 304081.7959 209629.0086 198966.7281 193.4552 310.4195 641.5934 216.1189 675.6900 473.3186 78.3887 480.9302 597.2832 298.0816 805.9989 435.2298 446.2875 88.1733 546.2556 452.5028 707.2321 256.1858 159.5455 164.9916 207.7932 678.0391 228.3246 489.0812 75.8104 81.2728 42.7803 FAD 79 4327452.1620 3669732.2950 3401571.9280 3952142.8490 3402492.1190 2942442.3590 3713943.1850 3288169.7100 2975931.0180 3483063.2250 2816598.6050 3107532.8200 3398393.1850 3139590.4570 3112677.9820 3744424.1200 3158921.3050 2994621.3580 4344773.5090 3179895.2300 2668079.8020 4382.0009 2743.9927 3583.1369 3791.1803 3196.0592 3981.7307 2193.7857 4903.4562 5075.6281 4549.3126 2755.7340 4898.2201 5459.4819 3737.8419 3485.2270 5236.9376 5591.3419 4873.6541 4789.3003 2552.9630 6388.1796 5768.0003 1763.7013 3721.6432 1710.8735 925.4082 1653.4883 678.4510 Folic 311 59286.7726 83252.6300 162226.4840 49422.9181 161643.0531 115026.5451 66319.5834 122553.5185 154743.9462 117152.5931 153657.8615 161112.9633 129204.0294 135209.8653 144793.8240 166808.2088 137700.4617 185602.6204 209316.1291 201519.9846 168540.1676 789572.6239 884236.0010 746622.7546 778715.4542 823004.1818 791733.2728 802506.8434 790104.3264 883632.2127 783508.7032 872949.6742 878435.5937 806203.0644 774330.2690 870629.9991 819963.0709 806830.8136 851518.3209 675769.8377 694911.4165 811702.0434 766690.8480 788646.8541 748114.1244 1545.6188 1804207.6790 1463.3515 1940842.1600 Formic PARENT 1198460.9530 793229.8726 856157.5671 1081060.8800 1517164.0780 554379.6192 1001662.7350 581585.1257 3108377.8820 1065922.8060 663612.9904 1163049.2930 1222407.2650 2637180.9470 933895.2740 716540.5076 1530224.7320 3162909.9180 412182.7474 2635663.8770 1544757.9020 1572288.7510 1812140.3210 1251350.2910 1505734.8810 1125046.8340 1250266.7850 1718322.6640 979970.6834 1015972.9170 1307765.4460 1017485.2520 1036734.3280 989602.0985 1296920.7160 2338106.2500 1056410.4230 1072413.5330 1111384.9130 1247708.2450 393907.1857 1331606.6080 2764465.3640 1339346.0080 861062.9560 518770.9397 4188649.1440 494450.6362 5054091.2310 Fumaric 71 10321382.0500 8105538.3110 6400344.5120 8572293.4850 7685301.1460 6174944.4900 7587205.0880 6987927.2530 6007752.1310 6707996.2300 5712997.2250 6694244.1850 7444432.0110 6967436.1360 6719691.5300 7164010.6980 6281641.3120 6661826.1700 8537617.7230 6916121.3670 7179856.0300 211354.9805 143412.7258 182542.9353 108684.6356 200014.4195 142036.8720 267908.1227 138136.8166 168686.7438 162729.1551 133363.4703 170909.5546 229406.9343 255836.0156 321874.6515 311427.1804 156683.7336 109653.4778 140488.3765 50899.8009 197715.2246 55191.7141 226482.4535 84165.6068 94411.4377 96647.7261 69575.0855 220821.4814 Glucose 59 8161176.9390 14602159.3400 26877503.4100 6483571.2720 25164367.7300 20932316.2400 8955985.3420 18666810.6100 26315514.7400 17611403.3100 22435222.3400 26472325.0900 19259528.4300 20612616.5900 23601221.2400 24961879.9100 18474197.2700 27304408.1700 29184658.5300 25558449.6600 22575335.7500 109376762.8000 115488404.2000 115085296.1000 113777373.5000 117898273.8000 122881620.5000 112175639.9000 117334519.4000 115765047.4000 116535606.6000 118362884.7000 118313579.0000 116989597.3000 119746978.9000 120345675.9000 116971601.0000 111287941.8000 110822607.6000 105786301.5000 137517407.4000 106965320.1000 132549566.8000 106149522.6000 135285818.1000 21080.8147 185148699.5000 21136.5716 198367455.5000 Glucose 71 2864766.0770 5183047.3000 9646658.1110 2375181.0680 8789174.5180 7412596.6770 3194165.2210 6667037.8380 9201818.2900 6215092.8890 7907465.9250 9317705.4270 6752193.6430 7186107.5920 8380769.4130 8858605.5840 6538344.3180 9698983.1470 10116731.3600 9251316.6020 7994928.3860 41727647.4800 43687787.8900 44204304.5700 43674506.2300 45051164.0000 47298410.3000 43078758.7400 44949627.6300 44187199.3800 44703531.7100 45035202.9400 45935944.2400 44343629.8000 46139174.6300 46106944.4000 44530395.8900 42186251.0900 42627920.3100 39669896.1100 53733801.1400 40633354.0300 52372039.0800 40557492.3300 52898034.6800 619.9610 77348956.1500 95.0132 83900925.4100 Glutamic acid 102 165075575.4000 156461468.4000 149693342.0000 156854655.0000 161772396.9000 149389950.5000 161493092.7000 155596452.2000 152335957.5000 161921295.1000 156515187.0000 162410844.8000 156165287.5000 156231342.2000 157590229.0000 154790429.8000 155469343.8000 159245510.0000 156780846.0000 147547059.0000 149609749.1000 69822034.0900 66481731.1100 69777680.4500 71121471.9000 73500716.4200 68196309.2900 71572040.2800 70829274.6000 73841361.4600 72679081.2800 68298545.4600 72099724.3800 68334664.9500 67621705.8100 71507347.8400 71242304.3600 69717935.6500 70270959.1100 70389606.5900 49151010.8100 66018300.9700 51780600.3800 73268600.3400 52234560.4500 5018.9257 19157754.3200 11682.1106 21416263.1500 Glutamic acid 128 78568776.6700 72307292.8700 69132608.4300 71980386.6100 76507208.7600 67579550.2500 76595916.7800 73800696.9100 70666875.9500 77031735.6200 72246192.0700 79022648.6100 73061985.2400 73510648.5000 75225885.2600 71621585.7900 71961584.0100 74713902.9100 73679687.7500 69606710.3000 70568195.4800 25697384.8800 23626911.5000 26137265.9200 25035499.9200 25368812.9600 26988160.9500 24661734.4500 25244199.5700 23949859.0200 24236639.3100 26030807.5000 27688833.4600 24416818.4600 22777282.5300 24081362.5000 24819364.7300 25850559.9100 24833111.9500 22616487.6700 17377688.8700 24991574.4000 18425819.4500 24882339.3500 15748142.5600 4416.2345 5453506.4930 1983.4768 6454083.8530 GSSG 179 104088.6937 146756.5533 133271.1104 153227.5888 258443.0130 92625.8043 44907.1613 122489.4424 326662.5842 83153.9689 104187.0618 110347.0795 128208.4835 87684.4302 70766.7192 71862.9973 56845.3771 373108.8502 205410.4809 241598.5823 205398.7664 2035.9980 1283.5809 355.8433 169.6411 169.6041 502.8694 172.1872 258.0350 207.8714 1019.1643 277.5809 40.1566 901.9035 395.8989 66.2489 632.7275 377.0450 136.2947 1258.8429 2304.0939 343.1988 583.9299 170.7947 236.0594 440.1250 99.9302 GSSG 306 1748924.8860 1817244.6340 1330279.0730 1879638.0430 2871054.5630 992905.4852 517833.8886 1176906.3890 3455935.8460 974190.0004 1156809.3900 1216448.8280 1151798.0200 902688.6926 894767.5134 873392.3172 677239.7669 3957820.9690 2156871.3420 2557515.8440 2143273.1680 12063.3552 4955.8076 3103.5877 2967.9386 1166.9751 3109.4702 3582.7049 1445.3823 3393.7808 5853.3311 3061.4609 1590.8386 2818.3554 3990.7960 1955.4799 8133.2013 3690.3177 1840.0904 17089.3798 8369.6492 1965.3720 5645.4596 2772.0560 4909.7469 4057.9461 1082.7597 392.3469 442.7187 HEPES 107 302799.0669 228807.3474 269676.2764 238727.6103 213003.4391 262717.4497 260444.4224 252966.6282 240150.3390 261407.8382 268592.3425 262846.6880 236659.3602 207376.7982 246880.0677 242566.6789 240810.4076 260279.1932 268506.5273 284566.7786 232047.5654 182749.7036 170979.1847 161113.7480 175446.8962 169085.9813 163816.1266 166508.5477 157137.4426 167655.7903 187190.8014 169704.0456 189477.8132 164221.9526 154776.3201 155180.6227 168024.8410 127760.0156 156822.8084 148710.6502 377.4190 155614.7730 761.3756 173630.4192 970.1830 1925.1095 1753306.7250 1863.4198 1753171.4730 HEPES 80 10768419.1500 9807967.3790 10011449.2800 9805600.7420 9773831.2170 9869257.9280 9616680.1160 9577250.7110 9836823.8040 10382222.9900 9780920.1880 10551111.3100 9452171.2100 9413046.7860 9394477.2230 9877210.2380 9057379.9700 9898055.6950 11111232.4000 9578242.2090 9530751.8220 6529519.9300 6617142.1190 6052065.5480 6723880.3730 7184343.1810 6432612.9340 6352526.8400 6609625.4220 6743621.9700 7057435.9490 6981439.5570 6779942.2020 6303596.2100 6394507.6290 6400762.7620 6304525.2910 5032936.1690 6318423.7360 5373154.7120 321.0382 6293126.8450 3090.6367 6852736.3750 1309.0813 1671.4321 68222739.4500 847.5157 69520304.1000 HMG-CoA 408 144993.2067 140951.8310 213177.0093 190549.3120 141658.2938 187190.7967 235921.4097 158246.3957 205982.6652 199483.4292 141655.3818 173636.6897 164710.5429 179682.7794 152015.7511 206857.1605 229031.0181 200642.7643 199052.5135 190744.1433 166280.2585 169.1255 337.4167 92.0136 89.8709 163.8936 244.1940 253.3556 320.2945 85.3333 258.5693 390.8347 161.9773 155.4880 260.6306 410.2939 194.1392 82.9605 357.1015 166.9073 188.8910 331.8402 167.0986 255.4696 159.9375 152.8108 77.1093 161.6814 505.5328 HMG-CoA 426 60960.8175 70338.0491 97482.5079 84566.2625 64657.7622 85057.7053 99347.8615 75762.3598 86740.0005 89167.8672 64761.5262 77312.9901 83186.3364 74966.6781 75256.1530 96307.6383 100857.0028 97848.0390 89689.7274 80991.5378 71743.6481 186.7458 84.7553 83.7092 85.8998 86.3336 183.9017 80.6083 90.0766 82.3231 80.4384 Ketoglutaric 101 26800114.4000 17940535.6500 15698659.0900 24300361.6500 16666817.6200 14233649.9000 22202797.0900 17996144.3500 13574996.0900 16711003.7800 16389646.6700 17776051.3100 17030898.8900 16859531.5500 17894323.4200 19843458.1900 16948929.8200 18876458.4900 24516553.3100 15561585.0100 20115853.4400 2351616.1830 2262496.3990 2271136.4970 2176967.6380 3032507.2240 2051665.3470 2394973.3850 2201891.9460 2789263.7690 2164396.6540 2221736.0800 2530107.2690 2453477.7780 2072687.4750 2420777.5170 2542794.6320 2711332.2500 2837391.1910 2350082.3860 509089.0349 2384516.3100 1087906.1160 3041759.5600 1189926.3090 501389.1794 146140.5944 108256.9509 125898.1666 Ketoglutaric 57 4813139.7020 3213435.4900 3060735.7320 4508852.7100 3309249.9850 2798906.9130 4097963.8500 3499218.7330 2763847.0250 3240152.2790 3178837.4360 3429071.7230 3276344.2020 3337639.2850 3612816.1520 3499922.7120 3156909.0940 4025933.6000 4348546.4500 2954329.3530 3895354.9410 907080.9479 659872.5272 994712.9175 665613.5159 810119.8844 668286.8624 764745.4176 661159.0162 692934.2993 558715.9847 979682.2531 898889.5318 601574.6500 1026498.8590 759415.8816 769573.6960 691890.8451 796739.3940 734241.7898 697190.0106 635609.9734 865225.7182 783751.0162 637081.2460 322386.7224 195403.2423 59135.1435 146016.3416 Lactic 71 5135706.6030 4997314.1460 5620885.4360 4076190.9530 5158349.0790 5446900.0240 3837964.5480 5180150.8350 5388153.0160 3434426.3430 3367795.4340 3659167.5170 4701971.9850 4554317.3590 4829109.7420 4414270.8630 3618453.9850 4119306.6500 6432021.2390 5285245.3260 5054227.8650 4348229.3210 3745661.9290 3842351.1300 4105578.6080 4277822.7650 3872203.6930 4210168.3330 4076817.6830 3756137.5220 3427194.4310 3482651.9490 3231980.8870 3827818.1180 3674494.3770 3904890.0120 4309778.0740 3830940.3980 4242067.0190 4420705.1660 15920.3696 4887733.6500 14150.9227 5174963.3050 12731.3437 26607.6578 Lactic 87 3214930.6280 3307043.3360 3785594.0410 2688732.3780 3405904.4010 3503869.9400 2509460.8050 3324074.6690 3470020.4560 2217411.3130 2092860.2110 2472812.5260 3077032.0660 2933555.0580 3066381.7420 2816908.5720 2466293.4750 2677089.5330 4116349.4060 3426289.1230 3436217.0710 2787485.5890 2475447.6320 2510795.8890 2593474.8590 2680178.3520 2618324.3040 2728315.7670 2588801.3780 2425372.9400 2310357.4300 2316902.5290 2131951.8780 2524413.6510 2468006.9680 2559570.6170 2866972.4900 2506448.5830 2820629.9930 2863633.3840 29792.7407 3160483.9430 32811.3635 3330935.6020 31464.4678 19825.4456 1704.4949 24331.0928 1609.0580 Lauroyl-CoA 408 10683.4107 2407.5992 2739.5755 15030.6904 3037.9502 1384.9351 20063.1289 1733.0339 2424.6735 3270.6536 2458.2913 3269.3229 1411.5102 2032.4356 2770.6525 16413.6755 15109.3177 16685.6728 21287.9992 19215.5263 12107.8198 427.7602 173.9146 413.5708 713.2820 339.0142 782.9283 316.6190 402.3477 487.3275 623.9533 441.8378 173.9180 237.5133 635.7584 324.1003 312.4614 525.3318 664.8874 240.7474 547.6990 257.0353 436.3886 335.1856 238.8006 242.3923 477.4659 775.2381 355.6125 Malic 115 107463251.1000 88252380.7900 74219052.6900 91384193.3500 83734244.4100 70040091.3600 86071324.2900 78900936.1900 68947196.9200 76978396.1500 70761598.7800 76838996.1800 81982603.4100 77836667.0800 80342944.1600 84582362.7000 72927776.3300 77599514.8400 94944989.9500 79542773.1100 81572491.8600 2176299.9110 2412222.6150 2289295.2720 2213565.6770 2305834.6370 2058813.2580 2172549.7420 2196907.6990 2334531.8740 2396182.9000 2440473.4650 2114573.3500 2128966.5440 2070475.3420 2250544.2090 2420246.7150 2482898.2210 2681796.8020 1805073.4480 365189.5383 2515702.0610 438533.6391 2512527.1070 390764.8695 74845.4579 97466.9143 58963.6462 72083.9141 Malic 71 46059638.3200 37159028.6000 30060255.5100 38984435.8000 34668270.7500 28006563.1700 35540651.8700 33007027.0700 27396031.6200 31194606.9800 28398657.5500 30683844.6000 33625856.4600 32061679.7300 33156619.2200 34096828.2500 30273229.3600 31317380.8900 40062596.0300 32437607.2000 33706387.1800 842476.9948 881851.6462 895981.6893 904536.3808 902208.0524 835985.2900 909279.2070 838869.3320 925388.5239 860580.4214 944130.5010 782702.2534 738072.7159 780405.2041 922503.2988 859886.5659 917814.5619 925703.2703 732170.3160 152557.0670 982911.2012 154768.5940 1070058.6400 159896.2685 64438.1035 35443.8369 29489.6034 53934.2746 Malonic 59 67978.7434 74872308.5400 95855063.3800 100712.2243 67749148.3900 96058913.7200 73809.7246 78479005.5600 97538302.7600 13617851.5300 15629587.5300 15528142.2200 53449854.0500 50456026.0800 52782299.9400 93664.9148 176481.1715 112307.9720 133135.6054 109436.6034 145203.1682 27623.9090 913353.4555 1421723.7550 27538.3424 1104184.5430 1404478.5740 37311.1969 777029.6017 1343638.4810 170472.0351 169531.2542 165751.8542 603841.6201 580475.3496 616764.5069 55108.6104 45256.6924 62444.1179 67415.9970 29560.6297 41532.0632 24506.1716 48939.5513 27454.1437 65244.2318 54181.8298 27692.7048 52022.4879 Malonyl-CoA 408 71151.0687 2823927.9760 2945218.4250 68437.4355 3086625.5540 2686089.5940 83228.1748 3021091.0150 3063289.7320 1493156.0500 1289004.3830 1476954.6410 2431420.7700 2555731.4790 2678746.6380 100036.5721 111032.2576 114026.2606 103558.7786 96234.5149 81108.7538 270.2499 171.2070 391.1203 292.7220 247.3181 277.6418 322.7592 307.9678 144.4838 477.7182 206.8953 392.8946 768.2646 293.0159 293.0513 216.9126 289.5629 236.1860 551.7570 383.3086 566.7819 225.8977 240.4128 182.2987 216.9046 180.5560 202.8740 230.6531 Malonyl-CoA 426 35674.6580 1418324.8620 1467935.1810 36444.4106 1577145.3560 1335435.0660 38467.4409 1396463.9630 1477036.4250 767114.7764 639394.2769 691868.0252 1182037.1960 1297587.2650 1249938.0080 49363.8027 57091.3850 60579.1839 53339.6440 50143.6095 45466.7802 132.7736 43.7432 48.7939 90.8978 40.2342 46.4161 44.1670 41.8268 Methylcrotonyl-CoA 408 101793.4238 78030.3296 73045.8783 87436.1330 74709.7964 80510.1465 82660.2722 69288.0838 59061.9726 74862.4458 59440.7280 65593.1106 72705.6599 74179.8312 65652.4759 74409.7243 61524.8296 67156.8922 81835.0351 60645.7216 63700.3273 211.1736 302.2660 205.3617 107.6024 107.2631 102.1112 107.1333 178.1254 178.5856 105.4692 211.1754 108.0583 298.5618 327.6359 209.9067 108.1341 98.4832 214.9007 186.5386 97.5756 185.9015 95.7910 Methylcrotonyl-CoA 79 974429.3447 645245.6644 635506.0308 766669.0354 616359.3904 635403.3257 789341.5613 663518.1523 635215.0073 651200.5618 599160.9357 685962.5920 673140.4346 601284.8065 640633.7276 688629.3382 632393.8377 554461.3474 715408.1745 558125.0793 632215.3258 1922.9414 1791.7727 1657.1979 1698.4847 1545.2437 2001.9570 806.2643 1384.6892 1487.9642 4114.5973 788.9625 953.0406 2385.4634 2763.7157 2479.3899 1880.1226 1339.1382 1301.9593 2909.8534 1214.9034 2631.9413 1379.5599 1446.2163 1096.1796 1328.3689 1154.9647 948.8302 1094.1324 myo-Inositol 161 11385914.7500 9030140.5670 10162201.6100 10162983.1000 9284706.8330 9598923.2490 10456467.0400 8942923.5200 9540826.5340 9297961.2410 8708847.1240 9747828.7160 8559937.6770 8560156.7560 9032015.5210 8604175.0790 8770061.3710 8647670.3920 9763921.9690 8344068.4290 8253884.5380 2040054.3820 2087033.7710 2025881.8880 2046746.4680 2063887.8600 2152877.9810 2009134.7090 2088867.5390 2063908.0070 2044005.3720 2104230.7200 2048006.8660 2038335.2840 2091037.9580 2179197.3360 2212663.7720 2018269.5820 2078621.3380 1937644.2400 2110025.2010 2088264.8780 2036839.5170 2080031.2170 2075690.2240 12034.8617 2192376.3830 18352.5637 2797479.6700 Myristic PAR 470147.4109 334814.3234 362092.5563 469581.2321 255066.9135 261272.4408 453108.6424 257620.1529 288928.9078 210087.8166 211252.4787 254472.5119 245994.2046 263225.0018 198971.4157 363229.9721 347525.1654 299736.9446 569276.0770 395216.8374 393607.3390 120325.0320 26314.6035 63383.0787 118204.3084 73478.2575 67991.5745 121610.5881 86617.3147 107098.6909 94387.4650 60370.6918 63789.0411 72043.8633 43040.6203 85156.4579 96843.1717 82753.3060 115172.3718 116732.6172 134009.2946 146145.6914 141052.7295 150878.1659 103482.0074 28368.8155 153695.1074 30389.6803 177737.6672 Myristoyl-CoA 408 41400.5234 3457.1477 8113.1248 41005.9957 10018.0579 5343.8783 75212.4335 7981.6881 8396.0361 11846.8401 12589.2903 10511.5299 5210.0607 8984.7464 10909.7033 56409.2704 54850.5581 52315.3928 75169.9609 56816.6902 36313.5157 244.6563 398.5848 434.0824 301.4412 470.0906 390.0090 383.6189 323.1273 419.1166 261.9893 405.6106 403.5165 480.1032 384.3210 324.0766 317.3208 258.6609 522.0045 245.7500 172.3577 476.3092 392.0392 621.4376 790.5264 427.9833 557.5281 241.0207 343.8176 NAD+ 273 10090499.6100 7982368.4900 7893998.0590 8373469.1170 7534710.7680 7861533.0010 8414497.5300 7807864.5800 7585456.5650 7721680.7980 7264575.3990 7356632.5650 7570071.7570 7436852.1620 7365869.3390 7513761.8540 7457628.3800 6849340.0490 8981822.6960 6993425.7360 7152388.0130 98.6619 90.5464 1346.9331 NAD+ 540 46663322.3700 38192815.5500 37978813.1400 39619157.1400 35275660.8000 36775761.2500 39868134.0300 36972296.3900 36027548.2800 36582117.8500 34843959.4200 35180226.9200 36940982.2600 35212602.6600 35553596.8400 36274407.4000 34940681.4500 32883032.9600 42797685.9200 32135090.9500 33367793.8000 3141.5142 1971.0957 2768.8036 2884.1106 1306.7190 683.4018 2275.6044 1406.4271 1053.2379 1546.8714 1835.4385 794.3011 1726.2076 2548.8530 395.0668 3736.3237 3265.6232 993.1510 8598.5451 2267.7343 2593.5047 945.3918 2150.5369 991.4778 275.0770 882.9860 660.3480 876.6288 NADH 335 756934.3758 1107042.3340 992601.7929 908510.4271 1465851.2450 877546.6459 1096785.3140 936570.6385 1104129.0230 876326.0373 696363.2148 810120.5540 905798.8904 898272.3275 831891.2052 1093932.6720 892453.5333 1246602.5220 1249049.9960 752124.8073 420392.0328 NADH 408 2691725.5920 3613941.4000 3380428.2290 3123171.3630 5096124.8210 2841622.8780 3657266.4650 3254810.6350 3860854.7540 2986122.4010 2304742.7500 2680165.4460 3320149.5820 2961025.2950 2960270.8720 3567060.2350 3013848.4930 3954458.9840 4302588.5740 2386506.0540 1385288.6940 562.2884 388.9503 297.6917 482.3415 465.4348 531.9442 391.5466 700.7066 779.5998 293.6071 506.3819 492.5754 510.2876 361.5951 396.5619 203.9502 718.0466 400.8221 660.3389 500.7864 395.2899 527.3155 375.0732 382.5014 279.5182 443.0736 274.7013 887.0518 NADPH 328 326710.7147 332966.3475 157932.1349 364465.5743 5325.1055 17575.2372 40018.6125 161564.3347 3744.4249 229588.6730 165025.5498 8052.9017 209599.5985 132832.0492 99412.1294 141610.7745 15030.4924 3867.4323 211145.8611 4112.7274 4329.8249 NADPH 408 1499114.6070 1484902.2670 667673.6912 1590430.3430 40993.9819 66725.4685 189875.3820 672193.7136 40733.3587 968159.5234 730267.4697 44325.8723 908722.7216 560018.7007 439211.3930 607968.0031 68004.6194 33599.1680 912023.4393 32800.9263 39967.5424 349.2930 253.7796 225.3415 432.5074 417.8458 171.1637 157.7089 379.3635 320.4680 422.1579 241.6611 260.6661 189.2058 448.2986 181.6078 330.7224 212.7657 213.5814 186.4847 195.1877 337.0371 132.0077 389.4682 129.6311 298.7711 382.0713 174.8415 332.3469 Octanoyl-CoA 79 11065.8539 21003.2091 13003.0617 5942.0718 12559.1223 16877.4575 10222.6115 18461.4867 17928.6687 20373.2709 6444.6272 16790.2956 20748.6070 20744.5292 16255.2734 15342.6223 12055.0650 21028.8520 15256.3550 20873.8757 9284.9464 4820.5328 3335.7784 418.6797 647.5387 305.7864 248.2751 310.8672 5900.6574 104.8087 479.3713 4769.2024 292.6324 2967.5647 6255.8568 748.3260 413.0154 683.7151 8510.7200 852.0967 664.7796 539.2378 289.7194 929.1100 522.2516 609.3580 115.8932 Oleoyl-CoA (18:1) 79 225258.7823 187724.7872 257803.1997 357309.5606 242994.2229 177695.6050 529024.0189 234844.4861 248157.5859 311659.7950 170987.4807 233161.9667 203338.6395 307739.4822 309972.1501 452942.8235 410534.6799 408542.6333 353139.8543 311293.7436 174984.2634 1026.0847 707.5317 393.7527 792.5221 636.9576 479.3366 493.1387 685.6099 175.2421 259.1348 589.2984 527.0134 1055.9144 321.0231 721.2709 613.7777 467.1301 719.7411 463.1288 482.3946 551.5828 1045.0330 377.6031 495.4010 240.1645 327.9339 237.2147 307.1940 Oxaloacetic 87 128064.8157 143397.8944 98712.2248 185693.5450 87713.6858 117071.6210 265447.1302 50663.0134 71519.1048 60211.1259 51939.2788 70502.7738 199599.2817 116147.7419 151204.3759 175659.8609 93232.2563 69147.0970 150738.5319 62688.1197 132494.7317 10886.1671 13936.0308 6922.4838 5037.0876 4489.8150 9549.5614 1888.1761 264.3095 22554.4369 8275.4807 11672.9106 15105.6712 7786.9766 10140.8947 13974.7928 19324.0748 9146.5015 22023.0111 15684.1760 1178.7951 15500.0968 885.3941 4100.2274 2801.9214 10044.5680 4663.0215 583.5116 1822.5938 Palmitic PAR 9498682.5150 10596554.8200 11477791.5500 9593661.2240 7872084.8050 7579361.6230 10951482.1600 6752935.8130 7641277.2550 6132993.0580 5537492.3490 6703602.3090 10005278.5500 6163316.6380 6785143.2270 8090203.7650 11830678.3900 7237428.6350 13418543.4600 6362358.4230 6549637.9390 2969202.1490 1631464.4000 3226261.2690 2568199.3720 2368751.1580 2409195.8430 3538749.6850 1931252.4810 4263695.0490 2298166.9640 2178052.7020 1984683.0690 2257416.8710 2306443.1660 2471875.7670 3237175.7330 2888751.4410 3580151.5320 2515957.9850 5209273.5380 3033247.1510 4853932.1390 2849586.6600 4404813.3340 233957.2161 434061.7238 329706.6714 440240.3463 Palmitoleic PAR 2173715.6930 1895851.5040 2210238.6060 2057385.6960 1865670.5070 1966131.1620 2113012.6260 1667534.2260 1937717.5510 1226153.5530 1136587.7970 1249889.3750 1756213.8600 1489659.5220 1503678.6530 1520476.4630 1717674.2630 1493691.7710 1885689.6350 1466063.1880 1296868.6800 313957.2681 167170.4941 214722.7521 320422.5903 177504.9695 227300.9934 311796.4439 182312.9415 250978.4888 215407.1187 185694.4071 217126.0915 181922.3545 191629.3919 204960.8117 298672.7152 271291.9202 297824.5619 307139.2904 424502.9523 318881.1493 445382.1953 300847.8583 442953.4399 41862.4126 38717.1015 48122.9042 54734.6004 Palmitoleyl-CoA (16:1) 79 124235.1269 57112.3925 57063.2927 141356.6417 67096.7814 47117.6390 240795.9234 51189.5028 60259.6521 87026.4030 52736.0773 67577.6166 63019.2321 68205.3935 80181.8258 204504.0889 182804.0159 207519.7461 231078.1030 196634.3907 125305.2539 355.0297 461.5610 256.4908 322.9890 399.3560 324.0709 395.9781 340.7509 699.3096 158.2362 824.0456 542.1736 701.1884 947.4461 316.7906 402.4526 479.4797 281.8470 875.6615 480.8777 1105.8493 666.1606 774.9966 889.8265 595.4128 700.9155 317.9587 314.6807 Palmitoyl-CoA (16:0) 79 220818.9840 54129.2352 64194.3605 334952.0857 66097.6337 47702.6224 483375.9791 50854.9496 54597.8270 106438.3360 61990.0517 92799.8790 63176.8945 58876.4443 79402.7870 388340.0194 376821.6921 349789.6268 510845.4256 364278.6170 267218.1132 543.9504 644.7716 759.7282 869.7327 887.7566 790.7977 566.7617 489.0018 303.2609 208.4374 670.8895 1698.2370 551.1237 860.1298 526.7793 1172.5387 362.3827 559.1037 818.2902 676.2775 746.1711 244.5197 1202.1930 514.9935 253.9346 392.5739 397.4137 476.6383 Pemetrexed 297 698.4115 192.8280 1460.9891 1927.1665 927.1515 403.0181 644.7849 452.7107 257.4918 610.8104 824.0559 1189.4168 1059.7488 240.4183 467.9337 415.8562 403.6333 815.5713 417.7727 487.2734 619.8879 826.4975 377.3106 1118.2464 1693.7560 568.3769 735.9485 737.3778 2204.5961 2181.3689 1153.0611 923.8925 962.8142 1314.4827 1493.1075 730.5173 953.2058 744.2263 576.3944 603.3122 1670.3509 2443.4089 1509.3091 923.4016 1284.0399 4906.8363 187.9339 1335.1369 806.8928 Pemetrexed 321 441.8982 205.2130 416.8581 190.5519 193.2244 367.9266 349.8542 714.4875 174.2622 182.0130 184.7902 214.4648 182.3075 560.2709 178.1052 391.7644 354.7545 896.8728 167.5396 Penicillin G 289 3544006.3820 5897241.6850 9365605.8730 2918378.1590 8797092.9180 6918284.5960 3552660.4150 7459497.0400 8627742.8090 7205429.6480 8716126.0270 10065257.5200 7953022.9360 8491446.6030 7862666.9330 9133288.7980 8082633.1660 10534656.4000 11899854.1700 11654092.2100 9734423.5600 27535266.2200 27859481.4700 28022632.3800 28906056.7100 29160528.0400 29544640.6200 27715301.4400 28472833.8900 27725908.4700 27740730.4100 29205294.4000 28506361.4200 29156290.8600 29288737.8300 30483424.2200 29956311.3100 29137754.7000 28527689.5300 26634939.3600 43436614.5600 28676661.4700 42082632.5400 29034802.2100 43161160.0200 1668.4000 4509.9000 5878.5000 2909.2000 Phenol Red 195 353526.1000 494062.3000 962622.3000 285164.6000 982429.8000 728395.3000 363975.4000 812027.6000 988425.2000 809979.1000 958102.9000 1062492.6000 744610.5476 846121.2000 809563.3000 1094669.4000 909494.4000 1237669.8000 1514670.6000 1346185.3000 1147756.5000 6972637.3560 7070569.7020 6598003.0360 7582813.8250 7581838.9750 7041237.6860 6796025.3940 7044152.2580 6611098.0380 6861086.8720 7211873.9670 7489674.8610 7737471.3450 6887615.3320 7650460.1690 7466630.1480 6530466.8370 7437638.0050 6475234.8680 6399850.0740 7095921.0460 6271100.9660 6843207.8610 6687824.6970 12598879.9200 12595752.9700 Phenol Red 93 602591.5000 806796.8009 1490607.7000 472309.0000 1489081.9160 1109276.7000 617573.4000 1238344.6330 1487899.8000 1198839.7840 1559093.3000 1724919.1000 1301076.4000 1385213.2000 1288563.4000 1748526.2000 1575941.3970 1993279.2000 2218326.5080 2239475.4100 1963354.8000 10928706.7100 11865424.3000 11508115.5500 11734051.0300 12036104.7600 12526420.6700 11824155.0300 11746191.5700 11599232.1000 11273167.6200 12101567.2900 12331655.8400 12101741.6500 11588147.8300 12063694.5400 12601105.1700 11244888.1600 11990817.1800 10468223.6000 10536772.9000 11463009.1500 10583263.8700 11680849.5500 11265229.8200 20700080.5500 393.1000 21453404.1100 Phenylalanine 147 14499669.7800 13891966.3900 13206127.2700 12968467.9100 14485507.1600 12706276.6200 13211833.5500 14164187.3600 12877444.8300 13806984.9200 13208528.8300 14482531.5400 14180350.1700 13912448.6800 14601400.7500 13944435.1500 13235992.0000 13926356.5700 15468679.1800 14105200.0100 13654530.2600 8357155.8230 8129272.4470 8407001.4670 8469335.0930 8264693.7520 9236774.3040 8517591.4120 8435019.8190 8668996.4930 8440240.7630 8407404.0710 8656271.2250 8256025.2480 8402807.5710 8555096.2580 8381378.5080 7800443.2720 8340767.7370 7897742.7690 11986488.4500 8156599.9940 11680272.3900 8110690.4910 12030516.9800 1666.6310 19643767.3400 611.6588 20498698.0900 Phenylalanine 72 6051812.3510 5772306.3080 5556984.0300 5358593.0680 6250107.0840 5327242.1460 5472976.0120 5960592.2160 5519119.8830 5754704.6980 5617769.5730 6050260.3420 5966682.9050 5855374.7770 6148086.6310 5905763.2500 5444435.7800 5865288.2940 6462401.0880 5951407.2190 5693064.0820 3418705.6160 3375554.0080 3489100.7520 3612663.9930 3396680.9090 3819897.2030 3553393.0210 3531724.6910 3651179.4790 3515811.2310 3434482.5870 3621875.8510 3570865.2640 3532935.5000 3598180.9540 3696157.5130 3218008.5160 3512803.9360 3310036.5540 4943088.0540 3462177.6470 4794953.5000 3325508.3610 4933341.2080 215.6362 8887088.6880 9130914.5460 Propionic PARENT 1553354.1090 1664413.9360 1631718.9020 1202173.3890 1810435.4320 1635969.3480 1334193.7310 1719614.5740 1682822.0710 637957.1379 1633567.4230 1676406.1510 1618521.6320 1556118.1830 1695071.0200 1410740.0260 1478532.9360 1414218.3830 1548367.7090 1310390.1950 1336166.0210 733750.0525 824677.1928 912511.6452 735194.6455 908862.6929 4183.8350 789770.3551 57354.0899 959449.9339 814637.7822 723104.1686 844472.7546 807158.2133 3550.0586 5390.2429 838607.7898 805570.9145 67297.6376 813871.5259 21510.3754 10753.8216 11753.3071 897119.3469 82469.8921 1700858.9810 38460.1298 4461377.2290 28000.8360 Propionyl-CoA 408 38754.3012 43651.0304 41978.5256 40282.4383 44448.9668 40414.8186 35954.9203 41368.0108 42102.4872 41523.7391 36074.3410 38470.8726 44308.5640 39517.0150 41281.8428 35615.2963 26783.9146 35339.8910 24146.8070 22768.3814 28206.9425 529.7126 418.3497 331.6655 266.9534 423.8317 355.4659 283.3945 508.4350 234.2473 318.8161 1123.9571 294.6645 527.8152 734.7087 304.8861 607.9035 448.3152 479.6390 666.6361 903.1613 412.8365 410.8621 319.4466 1153.4663 348.7008 293.7262 165.4500 1312.3568 Pyruvic 32 5461618.6690 2693827.8630 3144320.3520 4652526.7780 2800856.6040 3147044.9950 4432892.1970 3005769.6580 3061221.3270 2366841.7650 2162807.3160 2737916.2600 2600888.5450 2887474.5280 2980231.0380 3963607.8990 3375224.8220 3778972.8980 6638987.9090 5606294.0240 5437695.9420 1980109.3710 964364.1617 881707.1293 1894501.7100 1060035.1510 939716.2140 2213077.1310 1061986.0080 834024.7618 1284192.1610 1126848.4260 1044396.0350 1037085.4570 1018077.6270 1069270.5970 1892378.3600 1656974.9680 1777835.2740 2024533.0970 4491.8710 2208184.2400 5112.1910 2433026.8750 5515.8475 26638.7410 5040694.0470 33849.5545 4982411.3670 Riboflavin 243 14969.0099 9878.0716 14372.1273 15326.9920 13441.2714 15362.3502 10823.8473 13837.2590 12730.4551 12250.7854 15179.8232 10813.6986 14517.0375 15233.2254 11685.6435 15745.4074 10437.3368 14179.1429 13820.2199 14812.8943 13296.5243 12216.2186 13330.7149 11419.4270 13125.9321 15570.2349 12735.1066 15603.8601 12803.5366 13638.3903 15548.4871 15502.1051 16590.9290 14515.1353 13834.5498 12613.4195 16510.1053 14234.4094 11789.9498 14192.7180 5003.1431 11227.7238 6846.3129 13951.9094 5048.9928 453.2346 11803.4004 1639.6490 13520.3786 Stearic PAR 396504.2965 436838.4269 559229.1270 388497.3551 400622.4855 415562.8371 468357.1098 379505.9568 418344.0716 323523.5842 295169.0346 327960.1080 410313.6294 341355.6220 329323.0498 331514.2248 497971.3278 331256.8809 483869.6164 304067.2129 275532.3604 159301.5853 127274.7279 196468.6835 172556.7291 156020.4140 186549.2855 153625.1320 158740.9355 216205.3075 178991.6298 168215.2801 160877.5061 155953.1314 171529.9714 155390.9683 172932.2389 160922.4555 214374.4596 158792.0981 266453.8682 159374.9668 273663.8833 159779.2304 259214.7479 24511.5844 81533.7199 23824.9207 84272.9397 Succinic 73 4592003.5030 67900032.4700 80284352.3400 4211931.5170 62049575.6900 79383673.8800 4449311.9690 72491409.3600 80786160.2600 19304953.8900 20124887.1100 19971848.9400 52069817.5300 50580271.7700 51691404.1100 4189588.8300 4380742.9750 4267025.0520 6220600.9200 6743878.7760 5389205.5660 506135.9871 922605.4541 1054696.9240 512036.2360 1046322.3360 1061282.4290 518527.8256 907784.9797 1036357.7390 668805.4759 610925.4950 626732.9440 850885.6602 789014.4536 858051.9148 544691.2084 458450.0985 501523.6289 472561.6214 200631.4484 505651.8763 193139.6188 529596.6091 194073.8583 12850.9802 162033.3370 35976.4886 76452.6529 Succinic 99 548063.7745 8949412.7100 10833628.0900 502639.0986 7815930.4430 10737172.7600 510988.6603 9551665.8080 11086708.1100 2202460.4820 2392892.4900 2344173.2950 6491647.9290 6207574.6450 6459304.7520 495220.1291 510048.2556 495137.6183 721426.6819 768936.1756 621225.7645 60998.4029 118100.4930 124017.0668 63414.2472 135295.6056 122978.4525 66466.3163 126807.1677 143356.5433 70021.5810 88792.8038 73472.5822 103084.9093 102947.5747 95016.0752 76673.3653 49170.5149 58968.2954 55836.2231 22508.6654 60408.6162 25697.3675 61876.8028 21296.8830 4543.9364 25086.2034 12670.8101 15739.5773 Succinyl-CoA 408 55046.0872 132487.4776 133719.5642 65456.9279 141855.1903 128468.4490 63494.2212 125845.3600 126272.5658 111250.2416 92893.4565 96281.5311 122586.0882 127061.8799 124190.9066 82912.7934 68027.9886 64439.1805 54396.8946 34374.9916 40494.3064 75.9442 362.3192 72.8004 64.3398 146.0534 197.4937 340.1940 630.4707 140.8134 280.8612 71.1796 72.8789 147.9398 148.1000 137.8587 457.5143 356.4705 131.3090 153.5390 143.8370 372.7627 265.8053 70.5277 132.4933 127.1256 214.0733 64.6274 139.1889 Taurine 80 134982257.5000 120513861.2000 116536408.9000 127880781.7000 117310644.3000 116433489.5000 128316563.7000 118986506.5000 116289328.8000 118888377.3000 113800300.9000 118965073.8000 116714569.1000 120280550.6000 119186738.5000 120235611.6000 118277726.7000 118367524.6000 125677637.1000 115041689.2000 115743975.5000 2195333.0310 2353450.5170 2609373.3790 2109026.4120 2806438.7620 2776733.5860 2392170.9390 2756546.1840 2913154.4460 2462004.8260 2079704.2760 2267158.9360 2356262.6660 2481216.3070 2671888.7910 2354163.2550 2367312.3450 2421683.4450 2056253.2420 287358.2660 2066067.2260 255944.0081 2077345.5620 260519.8271 2625.4203 96932.1463 3439.4026 79246.2842 Uric 124 68400.8564 125312.3579 121537.1195 73793.2106 121870.5482 118116.3519 105031.0270 108421.7225 119044.7437 102690.8732 105207.9041 111903.1311 87812.6635 120005.6887 105754.3584 92225.2105 86522.6083 100080.2614 142834.6991 153091.1927 130731.0966 388233.3888 545660.5985 504131.2018 595715.1707 541902.2002 519995.1730 515102.3852 570579.3365 610446.4092 582053.4379 630790.5643 679993.8127 467664.8940 546360.3770 588364.3811 427182.5180 551691.6812 564825.4369 789499.0518 264911.5501 733019.8476 253078.1908 685426.0043 318111.4153 1444.5511 898.5589 547.5275 1420.8073 Uric 96 31518.8342 43480.1655 50754.2481 30592.0609 42993.9833 42319.5913 38263.1814 45530.7208 43336.8519 33711.6826 41456.6608 45686.1367 34660.3566 43770.8436 38285.9614 37627.7292 37039.0475 40035.6898 61319.5379 53156.2172 30797.0902 144301.1924 226881.1192 220681.5664 237050.0346 199836.0440 195669.5734 200221.1245 206934.8735 241526.5907 245998.6712 229529.5901 252809.1932 181429.9202 209887.4994 211888.9053 186524.7570 193559.8203 229484.5985 271768.2878 87193.6996 277195.9154 83290.0766 233949.6363 104603.2715 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant aCD 101 444913 D08846 7.77 aCD 161 444913 D08846 7.45 Acetic PAR 176 C00033 3.46 Acetyl-CoA 408 444493 C00024 5.59 Acetyl-CoA 461 444493 C00024 5.59 Acetyl-CoA 79 444493 C00024 5.6 Alanine NEG PAR 5950 C00041 6.34 Arginine 131 6322 C00062 12.89 Arginine 156 6322 C00062 12.89 Ascorbic acid 157 54670067 C00072 6.87 Ascorbic acid 79 54670067 C00072 7 Asparagine 113 6267 C00152 6.7 Aspartic 115 5960 C0004 6.62 Aspartic 88 5960 C0004 6.62 Butyric PAR 264 C00246 2.66 Butyryl-CoA 408 122283 C00136 4.76 Butyryl-CoA 79 122283 C00136 4.74 C75 209 4248455 1.47 Citric 111 311 C00158 9.5 Citric 173 311 C00158 8.91 Citrulline 131 9750 C00327 7.04 Coenzyme A 408 87642 C00010 6.36 Coenzyme A 79 87642 C00010 6.36 Cysteine PARENT 5862 C00097 5.92 Cystine 120 67678 C00491 7.21 Cystine 74 67678 C00491 7.21 FAD 408 643975 C00016 4.9 FAD 79 643975 C00016 4.84 Folic 311 135398658 C00504 7.79 Formic PARENT 284 C00058 3.85 Fumaric 71 444972 C00122 7.46 Glucose 59 5793 C00031 6.24 Glucose 71 5793 C00031 6.24 Glutamic acid 102 33032 C00025 6.38 Glutamic acid 128 33032 C00025 6.38 GSSG 179 65359 C00127 8.17 GSSG 306 65359 C00127 8.16 HEPES 107 23831 3.81 HEPES 80 23831 3.81 HMG-CoA 408 445127 C00356 7.23 HMG-CoA 426 445127 C00356 7.23 Ketoglutaric 101 51 C00026 7.14 Ketoglutaric 57 51 C00026 7.14 Lactic 71 612 C01432 3.17 Lactic 87 612 C01432 3.13 Lauroyl-CoA 408 165436 C01832 2.81 Malic 115 222656 C00149 7.45 Malic 71 222656 C00149 7.45 Malonic 59 867 C00383 6.95 Malonyl-CoA 408 644066 C00083 7.96 Malonyl-CoA 426 644066 C00083 7.96 Methylcrotonyl-CoA 408 6443760 C03345 6.13 Methylcrotonyl-CoA 79 6443760 C03345 6.13 myo-Inositol 161 892 C00137 7.59 Myristic PAR 11005 C06424 1.46 Myristoyl-CoA 408 11966124 C02593 2.81 NAD+ 273 5892 C00006 6.1 NAD+ 540 5892 C00006 6.09 NADH 335 439153 C00004 5.98 NADH 408 439153 C00004 5.99 NADPH 328 5884 C00005 8.38 NADPH 408 5884 C00005 8.13 Octanoyl-CoA 79 445344 C01944 7.14 Oleoyl-CoA (18:1) 79 5497111 C00510 2.79 Oxaloacetic 87 970 C00036 7.96 Palmitic PAR 985 C00249 1.41 Palmitoleic PAR 445638 C08362 1.39 Palmitoleyl-CoA (16:1) 79 25244394 C21072 2.79 Palmitoyl-CoA (16:0) 79 644109 C00154 2.8 Pemetrexed 297 135410875 D07472 5.8 Pemetrexed 321 135410875 D07472 5.71 Penicillin G 289 5904 C05551 2.55 Phenol Red 195 4766 C12600 1.74 Phenol Red 93 4766 C12600 1.74 Phenylalanine 147 6140 C00079 3.8 Phenylalanine 72 6140 C00079 3.8 Propionic PARENT 1032 C00163 3.05 Propionyl-CoA 408 92753 C00100 5.12 Pyruvic 32 1060 C00022 2.66 Riboflavin 243 493570 C00255 2.93 Stearic PAR 5281 C01530 1.4 Succinic 73 1110 C00042 6.88 Succinic 99 1110 C00042 6.88 Succinyl-CoA 408 92133 C00091 7.61 Taurine 80 1123 C00245 6.45 Uric 124 1175 C00366 5.48 Uric 96 1175 C00366 5.31 METABOLITES_END #END