#METABOLOMICS WORKBENCH dmukha_20240821_165320 DATATRACK_ID:5142 STUDY_ID:ST003432 ANALYSIS_ID:AN005637 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 LW6 ST:STUDY_SUMMARY BT-474 human breast cancer cells were treated with various concentrations of LW6 ST:STUDY_SUMMARY 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 LW6 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 0.1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 11 BT-474 LW6 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 0.1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 18 BT-474 LW6 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 0.1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 09 BT-474 LW6 100 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 100 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 16 BT-474 LW6 100 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 100 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 23 BT-474 LW6 100 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 100 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 05 BT-474 LW6 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 12 BT-474 LW6 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 19 BT-474 LW6 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 07 BT-474 LW6 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 20 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 14 BT-474 LW6 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 20 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 21 BT-474 LW6 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 20 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 08 BT-474 LW6 50 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 50 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 15 BT-474 LW6 50 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 50 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 22 BT-474 LW6 50 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 50 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 06 BT-474 LW6 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 5 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 13 BT-474 LW6 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 5 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 20 BT-474 LW6 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 5 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 03 BT-474 LW6 Veh cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 Veh cells.mzML SUBJECT_SAMPLE_FACTORS - 10 BT-474 LW6 Veh cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 Veh cells (2).mzML SUBJECT_SAMPLE_FACTORS - 17 BT-474 LW6 Veh cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 Veh cells (3).mzML SUBJECT_SAMPLE_FACTORS - 26 BT-474 LW6 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 0.1 uM med.mzML SUBJECT_SAMPLE_FACTORS - 34 BT-474 LW6 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 0.1 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 42 BT-474 LW6 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 0.1 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 31 BT-474 LW6 100 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 100 uM med.mzML SUBJECT_SAMPLE_FACTORS - 39 BT-474 LW6 100 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 100 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 47 BT-474 LW6 100 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 100 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 27 BT-474 LW6 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 1 uM med.mzML SUBJECT_SAMPLE_FACTORS - 35 BT-474 LW6 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 1 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 43 BT-474 LW6 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 1 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 29 BT-474 LW6 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 20 uM med.mzML SUBJECT_SAMPLE_FACTORS - 37 BT-474 LW6 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 20 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 45 BT-474 LW6 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 20 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 30 BT-474 LW6 50 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 50 uM med.mzML SUBJECT_SAMPLE_FACTORS - 38 BT-474 LW6 50 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 50 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 46 BT-474 LW6 50 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 50 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 28 BT-474 LW6 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 5 uM med.mzML SUBJECT_SAMPLE_FACTORS - 36 BT-474 LW6 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 5 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 44 BT-474 LW6 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 5 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 25 BT-474 LW6 Veh med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 Veh med.mzML SUBJECT_SAMPLE_FACTORS - 33 BT-474 LW6 Veh med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 Veh med (2).mzML SUBJECT_SAMPLE_FACTORS - 41 BT-474 LW6 Veh med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 Veh med (3).mzML SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-Blank.mzML SUBJECT_SAMPLE_FACTORS - 50 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 24 RPMI with dFBS Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-RPMI with dFBS.mzML SUBJECT_SAMPLE_FACTORS - 32 RPMI with dFBS Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-RPMI with dFBS (2).mzML SUBJECT_SAMPLE_FACTORS - 40 RPMI with dFBS Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-RPMI with dFBS (3).mzML SUBJECT_SAMPLE_FACTORS - 48 RPMI with dFBS Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-RPMI with dFBS (4).mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 49 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-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 LW6 for 24 h. TR:TREATMENT_COMPOUND LW6 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 03/31/2023 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 LW6 0.1 uM cells 11 BT-474 LW6 0.1 uM cells 18 BT-474 LW6 0.1 uM cells 09 BT-474 LW6 100 uM cells 16 BT-474 LW6 100 uM cells 23 BT-474 LW6 100 uM cells 05 BT-474 LW6 1 uM cells 12 BT-474 LW6 1 uM cells 19 BT-474 LW6 1 uM cells 07 BT-474 LW6 20 uM cells 14 BT-474 LW6 20 uM cells 21 BT-474 LW6 20 uM cells 08 BT-474 LW6 50 uM cells 15 BT-474 LW6 50 uM cells 22 BT-474 LW6 50 uM cells 06 BT-474 LW6 5 uM cells 13 BT-474 LW6 5 uM cells 20 BT-474 LW6 5 uM cells 03 BT-474 LW6 Veh cells 10 BT-474 LW6 Veh cells 17 BT-474 LW6 Veh cells 26 BT-474 LW6 0.1 uM med 34 BT-474 LW6 0.1 uM med 42 BT-474 LW6 0.1 uM med 31 BT-474 LW6 100 uM med 39 BT-474 LW6 100 uM med 47 BT-474 LW6 100 uM med 27 BT-474 LW6 1 uM med 35 BT-474 LW6 1 uM med 43 BT-474 LW6 1 uM med 29 BT-474 LW6 20 uM med 37 BT-474 LW6 20 uM med 45 BT-474 LW6 20 uM med 30 BT-474 LW6 50 uM med 38 BT-474 LW6 50 uM med 46 BT-474 LW6 50 uM med 28 BT-474 LW6 5 uM med 36 BT-474 LW6 5 uM med 44 BT-474 LW6 5 uM med 25 BT-474 LW6 Veh med 33 BT-474 LW6 Veh med 41 BT-474 LW6 Veh med 01 Blank 50 Blank 24 RPMI with dFBS 32 RPMI with dFBS 40 RPMI with dFBS 48 RPMI with dFBS 02 DMEM/F12 no adds 49 DMEM/F12 no adds Factors Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM LW6 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:Control Sample source:NA | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA 2-Hydroxybutyric 17 4004.4756 5167.7948 1318.8479 1822.6190 9266.1899 7043.9099 2251.1104 1804.0192 693.0548 4450.9592 7019.0628 845.2339 2532.6414 5834.2439 2027.7649 5844.9750 9877.3236 1283.6821 2716.3881 6555.7204 5345.3736 550.1061 2108.7617 4867.1143 1065.7095 1522.7502 2429.8252 2531.2486 3566.1570 855.2284 2420.3746 612.0154 139.4027 4156.2788 2773.9435 1208.9151 275.8525 3049.2454 3958.2971 4432.0155 834.3909 3134.1999 1196.5642 384.1653 1476.8131 2102.4841 1361.9527 1420.8440 737.6879 569.4674 2-Hydroxybutyric 57 13291.6359 4069.8863 4044.6071 4044.4065 34956.9251 2209.6638 2806.6180 6622.5044 7925.6304 2509.0829 4112.1337 11013.6040 7463.0201 17620.3120 30995.7645 5645.2994 12676.1526 13706.6318 5956.0887 6518.2708 4228.9243 190839.7312 215972.7289 206054.4122 220838.5210 207354.1447 209888.8035 9584.2875 194023.9802 7041.8893 1080.7788 209489.1364 178575.1600 235345.1092 189173.4944 248731.9769 202241.3896 212882.6931 212901.5105 212929.8100 7601.1722 227539.7454 2297.4644 3001.7880 23194.9037 17691.3926 2642.8518 29058.1673 34228.9669 1135.0476 3-Hydroxybutyric 17 21882.5694 15063.3684 23013.3612 19784.1912 13362.1756 21263.2812 19727.3059 15989.7558 21558.4608 15020.1893 7362.0493 10320.5254 19871.0427 9187.7835 21045.1318 19931.6971 23737.7449 12729.2299 23443.8312 12355.5903 17819.0161 10693.8057 9982.0577 10527.4097 9351.9020 11258.1115 11840.0291 12430.8402 12092.5564 11026.4710 8886.3647 13340.0990 10299.6960 8462.4830 12566.7208 10163.5855 9128.1937 12669.7986 10207.4621 11570.2059 9473.9452 14572.6323 144.0049 531.7824 1135.0246 2687.3373 2339.3273 1500.1072 99.1938 263.9300 3-Hydroxybutyric 59 1671015.4670 1467090.9060 1484822.9920 1150149.0790 1354887.1570 1448112.7460 1718277.8310 1619514.8150 1620743.2590 1638782.0600 1513106.7980 1486250.5220 1553338.4240 1467752.7030 1334387.0290 1734812.2740 1469498.9030 1465119.0300 1347568.7590 1152042.6130 1228675.1280 1205846.1430 1269602.0570 1349169.3220 1265713.3630 1238760.5100 1349273.6550 1285665.7780 1329295.7910 1346311.3870 1386194.5270 1353083.9870 1335585.4530 1343196.4910 1439507.9990 1515903.3880 1438366.4730 1415700.7680 1493280.6080 1196637.6000 1356435.8340 1312825.7160 76308.4188 4901.9904 43049.3033 20539.2620 56640.0701 5078.2106 9411.1501 10617.3001 aCD 101 703.7517 aCD 161 193.3297 620.4706 350.2783 179.3434 182.5744 190.3407 177.8805 176.1155 196.7864 1208.1240 578.3323 183.1716 189.8357 349.4553 305.5574 145.1525 294.1875 320.8486 160.4110 140.6884 141.0431 151.9111 143.0409 299.1415 470.6332 146.8895 290.5510 282.0496 Acetic PAR 2310049.7500 2562979.6230 3604419.3300 3884468.5420 2399109.4590 2942136.9060 1711132.6410 3189670.9560 1951812.1460 2070770.9180 2567940.4660 2878826.3140 2395993.8890 2505047.3930 2631639.4900 3339773.1610 3677521.0870 3395919.1830 2708176.0620 1670400.2110 3419749.3910 1129883.8500 1035472.7590 1136269.5890 1096087.4400 907845.0729 1600219.5980 1426736.8950 1287764.0050 1132464.0090 953628.5755 1945103.8870 1387783.1200 1172511.8860 1564333.1290 1369026.7060 1313652.8320 860703.8532 1596849.3050 768601.8356 523927.9142 1057450.2920 854541.4420 2615592.2540 515951.8355 354409.7525 1223891.2560 1564280.7240 8937346.4150 4389400.4690 Acetyl-CoA 408 1311633.6550 1240071.4200 1267904.9400 1207468.9420 1257413.2190 1034848.7860 1237984.9670 1225529.8380 1236287.0920 1013214.5860 1017323.1810 987441.9579 1252364.6020 1201416.5840 1194364.2740 1102704.5720 1094414.2070 1180579.2010 1278983.7210 1272439.5340 1345947.0360 528.0491 88.2689 167.1120 99.3619 84.4899 87.6633 177.3649 80.8871 670.6960 88.3202 Acetyl-CoA 461 1065445.2440 974651.2718 1015549.4920 1012572.3160 973535.0565 780745.8522 997428.5338 920586.8744 993554.3668 853369.8005 784562.7130 771508.1895 865128.1549 937843.9734 911898.7370 988107.5886 814529.5109 822709.0516 962123.5363 1046960.1880 1098991.8800 267.7829 172.3863 84.4890 88.2689 84.0951 248.4581 176.3847 241.6241 516.0949 Acetyl-CoA 79 3158021.9810 2778118.0330 2932378.6200 2826715.7340 2878505.6920 2417788.3200 2958649.6850 2974252.4430 3077920.1320 2440175.6000 2514078.2050 2338678.5100 2759963.4840 2959482.3410 2674631.3020 3026542.4630 2597967.3160 2584324.5480 2873624.4380 3092823.0110 3317513.3850 2351.4265 454.6092 760.7478 599.5265 508.0719 190.8465 609.7223 341.6242 1100.6098 836.2198 816.2780 751.3631 1191.1334 338.1439 532.7344 657.6982 1109.3485 430.0795 1235.4036 1139.2626 436.4316 607.8008 493.4699 2890.4263 515.8217 507.9547 595.9620 808.6290 334.4234 Alanine NEG PAR 122952611.1000 71016954.5500 72972008.2000 51666406.8100 80821297.9500 56018009.1200 82408043.5100 74340250.6600 112422574.9000 89328483.2900 62858424.9300 64987898.9600 65577885.4400 58649158.8000 57967499.6200 107581779.1000 76761732.4100 78417695.0500 62579669.2600 57778523.1000 58643090.5600 2158618.7910 2249578.5860 2198263.7830 2333201.0620 2271247.4220 2267431.3250 2264988.7740 2267341.7480 2308954.4670 2913571.2660 2902486.3480 3322099.6160 2471550.2030 2554075.3020 2514004.8730 3138664.1090 3330956.4340 3369204.0860 1835651.9130 1893568.9250 1864949.8330 3081.2780 4970.8834 10592505.1700 11795257.7700 11705096.1300 11798630.8000 3963142.4310 797302.9321 Arginine 131 55960419.2300 52403894.3200 50373647.5700 30815370.6800 32068637.5600 32620702.5000 53831228.1100 50660107.5400 54291064.6700 38830439.7400 39932963.8700 36840401.7100 40131870.5700 35382754.7400 35453153.0600 52071468.0100 47952928.5100 52167220.5800 39974245.6900 38010933.0600 38883723.0600 47425093.3400 47910849.1600 48120078.4000 50082903.4800 51481131.4900 52312201.4000 47342153.3500 45807188.1300 47497316.6400 51409597.5400 50947619.4600 51047050.5900 51621254.8100 51126802.3800 50374430.7000 48606088.0200 47330968.1300 49068425.3800 46818607.4100 49495834.6600 52068698.8700 364582.5101 106193.5247 12067736.4000 12370072.3600 12617106.7400 13185232.2800 40650908.4100 43027004.7500 Arginine 156 3443399.1940 3228803.7790 3084639.9520 1900070.6410 1942689.6250 1968175.0210 3283730.3340 3111089.3030 3332620.9620 2368066.1550 2435631.6310 2236145.8750 2453261.8280 2167441.5650 2145116.1460 3170193.2880 2900636.3620 3184367.6060 2435488.2850 2308868.4370 2331775.6380 2908554.1360 2937385.7090 2924796.7340 3099235.4780 3161990.3820 3218633.0310 2948551.5190 2787228.3740 2933643.3490 3192213.9440 3109611.8870 3140461.4990 3161834.9420 3143415.0190 3035914.0350 2965365.8590 2886739.2600 2997081.6940 2883342.9200 3023607.3040 3162287.5330 20431.7212 5687.8888 742787.2320 753067.8817 768266.1723 798955.2694 2496710.9350 2600900.5520 Ascorbic 157 278510.8275 274963.8634 238630.5098 218135.2622 226994.4922 219067.6391 229098.2108 262903.0972 271902.1479 196574.3811 225979.2505 209949.0326 253014.1365 239806.8048 207716.2678 230299.6893 224408.9555 246384.0257 232725.6160 216583.9426 227230.8826 69153.7183 101826.3481 81638.4617 93331.5229 91563.1565 62469.2601 55105.8001 124956.7008 58103.4834 48729.7109 81005.8823 100360.0861 119618.3639 110678.1556 56180.9342 96567.1621 117365.3873 125347.6787 102359.1367 84151.9741 91830.9109 24374974.0900 33952.6562 30239.1427 65460.1334 51124.8473 58678.6793 147554.2670 110000.2499 Ascorbic 79 4353.3595 300764.8698 418219.6031 20508.5779 236837.6550 353980.8561 15688.2661 280141.1462 99240.4593 74873.9832 359572.2643 123069.7517 46593.0319 414082.5631 131122.7735 53454.9911 280978.6100 394119.0935 5789.3810 258219.1470 244308.1299 163263.0946 11124.1261 18432.6305 26813.3485 6890.3176 272294.2079 222418.7052 235458.7136 213900.3505 12898.1611 229785.4424 22421.6242 6957.1018 22024.4026 276643.7071 231569.5385 506192.8494 21858.7594 292848.4120 255589.9383 261026.8394 11402954.3500 8113.0265 52559.7959 12257.6821 9116.6018 278239.8485 33167.4170 11040.7086 Asparagine 113 50525625.3100 48553718.8200 46557530.1700 25819397.8500 26250968.3600 28472806.5100 48061266.1300 45247338.2100 46271938.5400 32426191.1800 31627063.0500 32544172.3300 34956974.0000 31149031.7100 30422631.6800 35343288.3700 31506091.9000 30975029.4100 36465430.2700 34015185.5900 34707998.4300 6471451.5920 6589888.0210 6377077.9670 8019481.6210 7987999.0700 7761425.3220 6169302.6680 6301609.1740 6616967.4500 7857953.7070 7795206.4250 7506479.0710 7647330.7710 7667660.4470 7193165.6830 7205022.4260 7370602.1540 7309622.9600 6268766.6270 6789096.6380 6969790.9110 2899.5757 4345.4115 4776721.9590 5108109.7310 5174725.4400 4962219.1820 1551544.6600 1326517.3720 Aspartic 115 23123375.0200 22687775.8200 22169331.2900 18774046.4200 17962862.4500 21000468.1800 22545267.0300 22315884.8900 22295129.7900 15094081.4200 16160171.5600 16812836.1400 19655062.0500 19857161.3200 20015180.0400 15498394.3300 14051711.9600 14852549.7000 24259787.3500 23631709.7300 25745581.0200 5032572.3690 4960154.0370 5430405.2920 5264998.7770 5567093.2630 5307863.2360 5263419.9340 4935466.4070 5360500.1210 5363251.8790 5336713.6750 5407648.1130 5355582.1870 5299682.4880 5184210.8000 5270936.7760 5219340.1910 5291971.3950 4898139.9800 4819623.7130 6069646.9680 4476.3762 340.7105 8247060.4220 8100924.9130 8647706.8420 8159254.3870 2187323.7780 1786354.8700 Aspartic 88 80126696.6700 84276060.0000 82524116.2100 72993063.3400 70456410.9800 76117929.0100 84597128.0100 77069388.0900 80744700.5600 57248360.3400 61300107.9400 66114980.9400 77151955.6700 74358293.5500 75109866.9600 58553729.9900 52823895.1800 58898880.7700 92048811.3100 85619256.4800 93744014.5000 20769423.7600 20563501.3800 22885700.2300 20334428.5600 23524897.0700 22491514.7900 23115490.0200 20962404.2100 22470388.2700 21598166.8600 21335168.3500 22642874.4900 23150809.1900 22183884.3700 22486518.2500 22666673.6300 22092382.2500 22351439.1200 20764695.8800 21424902.2400 25372480.7800 13535.0298 9222.5604 32398402.3200 32940338.3600 35354706.0500 37533149.1500 8524740.5150 7812970.9280 Beta-Alanine PAR 115626691.0000 33460315.3100 34693713.0500 27567298.1400 28392504.3400 37222703.6400 34538560.2600 33747564.3400 37405964.6300 23094299.3400 25783647.3600 25323982.7300 31491728.1900 32134077.0800 29725806.8100 22479192.2900 20561397.2500 23245166.2600 38911106.7800 38055066.5900 40488033.6500 6701825.7200 7385897.4980 7361592.4030 7169356.9860 7677608.6930 7485488.2390 6648015.0940 6933567.1120 7437783.6760 7141540.9440 7363785.7740 7828790.6720 7243885.7320 7476202.6720 8098051.0640 7166623.3640 7601860.9510 7760174.6620 6986840.3670 6811443.8500 7519240.5990 1890.8787 4970.8834 10544094.1300 11770131.7600 11705096.1300 11783095.2000 3800238.7460 2741866.6490 Butyric PAR 7314832.8700 13448.9705 7064025.2450 5529946.0860 29740.2400 6109969.9270 7951728.7740 9504.7130 7558275.4250 8151783.2340 10970.9050 7321581.5570 6649224.3700 6385016.8460 11067.9735 21746.1275 8183947.5100 8928464.8060 5720766.1630 5432692.3630 8886.2085 1760058.1530 1806158.2470 1713449.3710 1107453.4800 1159318.7890 1071521.8220 1628258.1650 1822396.2310 1831955.9930 1586343.5110 1673420.0740 1671444.2490 1361163.0690 1422514.7700 1551677.6470 1696115.4790 1709835.2240 1845027.3920 1146974.0660 1189662.0950 1012037.4850 10536.7795 5332.4700 42011.2058 50862.0013 72677.7140 4922899.4610 2517454.5350 Butyryl-CoA 408 208036.3182 210298.6659 190494.2315 126076.0788 115546.8336 101709.9135 239896.6146 205369.2513 214980.2176 149811.1650 159610.3198 163242.7962 156791.3344 154144.4876 141747.3263 180955.3417 161313.1629 173328.2813 146685.2970 133937.8462 114454.3388 238.3145 594.0227 212.9613 150.4851 159.5997 165.8108 378.7246 147.5290 198.6901 56.0437 119.4482 206.6198 108.9080 182.5519 109.0042 267.4644 270.4998 251.4629 400.4179 64.4124 67.2417 50.7511 267.5493 221.4576 169.6675 149.5213 Butyryl-CoA 79 514085.7614 440634.7397 436752.9998 282303.2537 302575.5188 210317.1053 531155.3760 477596.8559 477072.0414 365246.6864 341481.7292 330283.7875 336378.5696 343810.3121 303421.9264 379360.5969 405309.9569 383539.4419 332378.3376 308371.4643 265412.7671 1115.4823 1000.8938 1419.8018 1212.9590 893.6661 693.0638 1802.5828 554.6263 1465.9961 674.6885 588.8652 778.5381 821.1109 703.8678 731.7703 943.5344 892.7992 825.3152 1543.5902 1904.2649 497.2831 1758.3776 335.9275 743.0900 1132.0048 798.6419 606.3608 417.8707 266.8779 C75 209 31481.2904 26205.2795 12901.3645 23848.2862 21420.8748 27160.7010 14745.6511 27232.3023 33164.6243 37404.1756 21700.0532 15942.0675 22918.0450 21102.6690 31463.6234 17873.0790 26496.1555 18786.1182 17716.8385 15543.9111 20388.8426 4736.0849 5987.6652 6759.5660 2804.5944 5982.2320 2731.9465 3364.4666 4154.6671 2899.3292 4052.0533 2636.5012 3833.0254 5726.3950 6187.5259 4390.3210 6452.6896 3431.8685 5923.1847 2755.3691 4628.9659 9545.1628 7984.7466 3769.5254 3933.1794 3057.9116 5299.7617 5281.9497 6016.3898 5064.5675 Cholic 343 779.5179 712.3258 905.8672 382.1888 901.6196 467.0515 562.1997 383.0132 1223.9065 673.3561 792.4461 1413.0156 811.3384 813.9618 435.0348 1354.5716 1796.6459 850.3083 649.2493 794.0204 694.8538 468.8885 741.8151 398.5968 425.0366 667.5242 1413.0566 1040.3333 708.1411 541.5181 1647.1709 650.5430 733.7472 1222.2939 880.5805 458.6784 670.0654 801.6614 1737.4246 983.8636 680.8374 1227.3144 540.6369 247.2613 1222.5565 543.0309 1665.5618 655.5200 843.3136 923.2555 Citraconic 85 309434.1890 279741.2376 301938.4088 256752.7042 219725.3960 292125.2899 285906.9070 310202.6509 299761.6937 253004.0341 74127.5005 248311.1834 260950.7964 243865.4211 225679.3092 70334.8875 319365.1284 324844.7566 261278.9384 297493.3987 269841.2210 12318.1328 13389.9244 10537.5873 2048.6326 6232.7921 7645.1764 6583.7399 2078.8501 9876.6520 2597.7647 9262.0685 9764.9139 4128.9549 12052.9845 4583.2898 2889.1615 5471.5855 4722.4387 5224.9196 10248.8708 6107.2865 268515.2597 23317.1080 13595.2266 4104.1821 7139.3758 7095.2552 46214.4640 29680.6911 Citric 111 228498754.3000 219729022.3000 218563971.7000 219040158.8000 220733924.7000 191112701.6000 225495340.5000 224135491.6000 228239944.8000 221139102.4000 225065568.4000 220226555.0000 220785947.4000 218593301.4000 212145595.6000 230477245.9000 234674381.6000 231854426.3000 217264508.1000 217822953.2000 218623202.8000 616561.5316 397565.9475 363921.3514 363207.0684 217887.3759 356153.2280 616504.1867 381499.5104 335558.1191 418667.0615 333176.1619 308943.5685 478654.8201 363137.8809 324105.8717 466476.8897 290211.6971 314388.9510 727884.5670 422337.7413 383137.7821 3037290.4800 1439785.0480 299798.4654 142162.8422 195462.3944 94953.8245 53717.5699 Citric 173 20569139.2100 19892370.2600 19958374.4100 20508224.0500 20742258.6500 19038696.3400 20353338.1300 20653133.4300 21429456.9400 21716615.5000 21613398.7100 21415721.2000 20550939.3400 20808973.0100 19992506.7000 22095782.1400 21689924.0900 22508674.5200 18596589.0800 19351860.6200 19689995.9600 32896.1451 28966.5072 10692.4870 11263.0239 65871.1851 29629.8773 41534.8960 22969.4389 15004.5375 20310.7254 59879.2565 15634.4139 26244.6532 23699.5069 13083.2918 25233.8714 22222.2748 17699.2805 79604.9315 48696.9893 19031.7356 3107.0851 146045.1147 1995.5155 9467.3687 3692.5264 29940.8328 14429.1905 Citrulline 131 522333.3962 460484.3700 406051.7713 300282.4703 294639.5100 357050.4530 490759.9601 455607.6661 498248.8754 279344.0878 371250.8284 293838.7906 399471.6473 355743.3481 326193.1208 396355.6995 344798.3609 365730.2622 370026.2555 381452.6963 389662.5403 109380.9115 126959.1713 138200.7858 124036.6388 150795.9906 169034.0309 130192.7249 132443.2235 140377.9665 128976.0690 136327.9207 138414.6302 133341.6893 151142.6517 153653.4973 135535.2471 140787.0424 137875.6210 165846.2104 140801.3562 155130.6481 2905.0966 2248.2527 73598.8353 77798.8686 102926.8580 91798.3285 12589.9274 13203.0180 Coenzyme A 408 915292.0401 949149.3011 923054.5397 822327.5501 837534.0228 909420.7263 991859.0716 936104.6726 1043015.7870 817721.9001 911236.0338 860816.0752 942606.9102 905412.8778 912343.8514 866417.5924 913172.9214 899071.1373 1119089.9620 1044938.7920 994577.6762 429.2617 101.8349 94.8136 713.9364 101.3556 105.7803 201.6153 105.6228 98.1179 308.1028 112.3065 444.2927 108.1034 419.6890 2796.9121 217.6886 Coenzyme A 79 2369851.8380 2372035.0360 2484308.3940 2077959.1300 2105602.8330 2326346.4460 2554434.4860 2448141.4340 2851930.4240 2006053.2670 2373994.4810 2354316.1510 2376827.7630 2353373.6760 2414335.9050 2252372.0310 2448510.8670 2411001.6440 2797147.4630 2723380.4920 2628185.8530 1491.2217 2341.4237 1514.6655 737.2106 1018.7287 1620.0050 1855.8312 746.6775 1456.7639 2390.2244 606.3420 606.4764 1409.9300 1316.0071 855.2309 2151.7961 1284.8034 1620.9624 1770.5818 819.2776 834.1762 3470.3873 456.1598 8732.2528 1041.8748 1964.1885 1732.5742 683.5245 728.4082 Cysteine PAR 127777.1405 147723.0420 240383.3865 188893.3941 263579.8145 295740.1030 279560.6257 180505.2160 329849.2274 150004.5167 448439.6541 316633.3848 206719.0514 228031.6862 376206.2654 317815.2570 455307.5620 500294.8695 269942.4545 271601.6154 159940.0786 60868.1775 66198.9659 105560.5039 97951.8681 81229.2671 306134.7299 21364.7178 76546.0871 98062.9796 125848.4614 34724.0003 76039.3958 103658.6891 57184.0581 27217.4190 74531.6960 224668.0905 38408.7487 135141.9979 76362.9850 115289.6327 95623.8796 97981.3954 137472.5060 211086.5023 112761.0388 248862.9240 214271.3568 258959.7544 Cystine 120 154164.7644 88335.7583 35066.2610 112884.8411 68375.9368 71185.6908 234345.0874 66941.2460 35126.5213 203123.1570 103892.4411 69748.7394 111000.4342 56144.9599 68360.9045 356023.6072 141966.5263 93380.6041 359122.4922 79179.4740 45893.1591 18649867.8500 17955699.2600 19053102.4400 18357802.1600 18917460.8200 20361907.5600 18148620.1800 18008350.8700 18249024.0500 19109137.6700 18872883.4100 20083436.8100 19593756.7400 18843960.6900 18734387.2400 17504276.8300 18286421.7200 19087866.4000 18302882.0400 18146257.8700 20479869.3000 9873.9978 6884.8427 17465924.8800 18916709.1000 20420410.3200 20242869.8800 10137161.5300 5825404.9010 Cystine 74 57363.9220 14738.2341 15060.8839 28179.0702 17836.4840 14488.3868 48536.1613 18409.1705 20709.1808 46714.5475 27260.5704 12461.7182 10053.9723 18391.1201 15683.4623 126171.1456 46773.0354 42658.6319 122985.4477 17596.9119 14836.0990 5464715.7730 5260698.0260 5572788.9650 5450945.8870 5429332.7940 5908623.9010 5099480.4690 5052793.9860 5556552.3350 5582333.5060 5506592.8170 5497524.9280 5680007.6270 5426640.1650 5386873.7980 5337996.6250 5253801.8950 5550013.8510 5233721.9570 5324333.0960 5546255.6840 2499.9454 2682.4444 5199907.0330 5333499.1560 5614010.9300 5778875.9450 3094910.9170 1862479.4880 FAD 408 336940.4725 315213.7649 327312.7367 314614.7490 300410.4166 233555.6335 359256.0602 339066.2212 340294.5447 336301.4151 326249.1809 286893.5971 337495.6361 321703.5789 290679.0507 361139.3466 321373.3801 329887.5350 343831.2659 319251.2436 240035.9621 276.3871 159.5822 53.7576 109.1923 39.1247 107.0697 60.8109 248.1065 108.0509 54.9197 309.1846 327.8253 39.7134 268.0512 166.7646 224.0930 272.6217 156.7414 104.4576 218.0621 370.2645 183.5759 108.4682 50.7588 FAD 79 4781351.5820 4373953.9390 4660257.1920 4208705.8190 4242483.0230 3120866.0800 5099707.7850 4589579.8460 4869737.0010 4577274.0450 4316950.1370 4178269.8180 4686298.5190 4485137.5950 4207818.8310 4905410.5670 4452848.3890 4591958.6670 4802303.8170 4292806.9050 3533483.2530 2999.9912 5008.2115 2174.8643 2275.8848 3332.2757 4650.7801 1415.6277 3785.3094 2964.0951 1837.3707 2775.8145 1941.2040 3148.7846 2844.3800 2569.9665 2456.5244 4060.8637 2732.5738 1463.1943 2439.4788 3149.3600 999.3611 957.7120 3395.2352 2693.3134 2676.8995 3094.8332 732.9584 806.3934 Folic 311 42002.5724 22468.5048 27310.2577 30791.0111 32817.2083 37570.1438 34782.4125 22040.3644 31139.1657 31526.1657 47479.5514 32359.0904 35691.3143 23439.9731 41970.4604 30294.6546 26376.4498 45138.1454 34225.2497 18946.6087 20975.4781 400937.5636 442746.3061 410799.3286 372895.8521 422070.0935 417355.1806 391823.9711 425508.0348 439299.1795 392786.7802 402976.6367 415321.1042 398664.4883 384904.4367 405261.9600 402187.1867 437291.8645 427700.7092 383527.1674 420137.5175 429993.7532 663.5027 691.2552 246212.4768 292978.0088 329085.5957 308883.2186 2075262.7570 1087589.1190 Formic PAR 1291535.0090 836104.2440 1443838.1080 1133969.9740 403786.1910 2114925.8260 2158884.1390 500752.5085 1647490.3710 912361.4280 2953273.6010 1271191.9370 1208111.6520 628421.3610 989584.7165 1965772.3570 2342431.3210 2990826.2580 675630.4915 1218380.4410 764199.3685 2739121.1360 3211631.7090 2375100.2670 4118520.7690 1878082.4870 2466344.1730 2630573.1670 3660081.3110 2238423.5490 2923113.7470 2418766.7970 4093395.3940 3310014.0720 2331922.0150 2810141.5020 3193444.6510 2182172.0070 4744429.0890 2106952.6540 2609320.9510 2135061.8900 457623.3670 717265.2325 602016.0500 2324138.2860 1190283.2200 2116769.4750 1863975.1630 2445484.1950 Formyl-CoA 408 4326.6425 5099.3167 5167.2750 3098.3442 4102.2240 1186.0316 6416.1688 1130.4925 2711.9677 4140.4066 3274.6538 1667.1002 2596.7304 3148.2033 2821.1762 6557.3085 4108.2646 3097.1343 4266.5239 4435.6918 4166.8392 489.2942 104.2367 315.8023 102.2667 104.4236 108.0966 500.6175 190.1745 107.8605 202.9676 220.9850 302.3300 200.7404 98.6813 105.0505 105.8606 76.9682 95.8991 102.9544 197.5406 104.4727 103.5351 189.4083 97.3477 96.0016 103.8891 100.8300 Formyl-CoA 79 46004.1921 28440.2462 25739.9399 18384.7315 27257.5850 21171.1287 34094.3475 34791.3923 28661.9360 32371.1210 25695.6593 27448.4068 29715.4903 21595.2503 17658.7891 39796.7676 36063.8379 37925.8359 37806.3377 36179.5570 32804.8851 922.3173 527.2527 748.6474 1415.0625 278.0552 1559.6137 1354.9050 1189.8846 608.4694 546.8649 694.2576 725.4384 510.1784 611.8912 420.2982 1096.2727 812.2371 404.5372 1766.4869 1270.8297 485.1969 1633.5876 105.6651 929.7996 1266.5132 814.2407 312.2498 465.2241 282.4823 Fructose-1_6-bisphosphate 177 29.1609 242.6177 230.8617 Fructose-1_6-bisphosphate 97 4263.2175 5822.0090 3009.3709 3026.5336 6552.7773 1129.9657 3760.3078 3556.5319 4476.8883 2080.2186 2535.6560 2053.0427 2893.9126 3715.3746 2625.0576 3790.4133 2566.6766 1783.0226 3708.5641 4191.5965 1775.1461 1864.0689 907.1520 869.8922 1312.9368 1289.3019 1863.9217 2618.6236 2094.0052 2995.3826 1296.8478 2146.2286 2546.4895 3487.3507 682.7112 1782.9950 1948.6941 1653.1483 2648.4370 2016.7377 1908.1713 2009.0143 2111.1268 1545.2846 3764.6000 1858.0405 1823.4093 1442.5395 1448.0015 814.8063 Fumaric 71 13903489.0900 12473154.7000 12261885.0700 7891062.2680 8394269.2810 8609209.1600 14632058.7100 13896652.6400 12917092.7000 11703494.8000 10276180.7400 9821464.2550 11049853.2600 9537221.7210 9033905.7340 10529521.8200 8837995.5150 9257597.2670 9803040.1000 9768215.7340 8796775.3860 132593.2743 153160.8496 116239.8862 140462.0740 168333.3774 154589.5656 179231.7013 142527.1323 150644.0294 173119.1767 242952.4948 189431.4633 146535.5733 155661.4126 198372.7425 209902.1478 186450.3995 168645.3836 135419.0259 162308.5762 170450.4378 25898.5066 20360.4932 74731.0804 70940.9897 28106.7526 86624.0115 38145.0638 41627.4694 Glucose 59 6776778.6610 3654448.5420 4244718.5310 6299563.1520 6087349.3600 7792178.0530 4893625.4250 2875551.7620 4795728.7540 2100546.2040 6408342.2590 3589555.6100 4054607.2610 3829931.2010 7918505.8930 1687863.2980 1887616.7440 3388863.9810 6581085.0690 3478549.3090 4796510.7740 74039171.6600 75225865.9900 71848588.5100 87334985.8500 82844172.4300 81533824.6100 69555893.2800 68736910.1400 71893856.3800 54344366.7000 50390503.8700 43470199.5000 77695037.9200 72096644.5000 67211265.9200 41310688.6300 42189520.8500 39269382.4800 83616125.1300 90454370.5100 93524010.2200 12275.2969 23857.6740 115890275.2000 122052135.0000 115435953.0000 114957280.2000 184014200.3000 174617063.5000 Glucose 6-phosphate 139 1943299.0860 1939195.9230 2085918.0760 1484288.5730 1596074.6840 1640921.9050 2101472.5590 2030620.2830 2201869.7970 1389445.9930 1303542.0040 1246437.1550 1846882.5290 1635271.6320 1619498.8460 1225794.4680 1155902.5650 1014989.1510 1681682.1310 1572846.1320 1600222.6750 Glucose 6-phosphate 97 29831275.9100 27821831.4700 29704423.8100 20943497.6500 22904984.5100 24100675.3100 30799516.3700 30854440.2300 31960455.6700 20912816.1200 18814139.0000 18397815.8300 26264557.7400 24589613.4000 23615177.9900 17978217.8900 16857366.8400 15945583.8200 24723915.3000 23465535.3200 23557499.7100 50672.6257 50022.7957 47629.4966 50921.6652 61016.5203 65446.9687 37545.9324 44443.6733 40264.3633 46673.0099 42909.7735 49530.9325 44689.1939 56535.1015 54474.1154 46006.6241 48105.5974 51517.2335 66350.6800 47598.7278 44346.8914 486.8634 3045.4129 61793.5133 53591.6800 65027.9041 53590.9130 653.6964 285.7067 Glucose 71 2159753.0580 1124957.5540 1360607.1040 1996403.8880 1948353.9200 2486709.2400 1536283.6640 960320.7499 1586104.0260 681345.1358 2101112.6120 1131612.7480 1312509.7900 1238279.7270 2539859.0320 598014.9471 609561.9013 1115732.6650 2146044.2770 1136240.7780 1524960.0930 24365317.1600 25059952.9200 23382078.9300 28488557.7600 27072542.8100 26934167.8200 22847934.7000 21821980.9900 22903459.7300 17487323.7100 15937996.0700 13847301.1200 25062417.3600 23023380.0600 22323843.9800 12642165.6400 13562358.4000 12709219.7100 28162471.3000 29888332.8000 30421759.0300 395.5520 4816.3110 39596644.6800 41138335.1200 39827084.4900 39655677.8900 67606392.3700 64380070.4100 Glutamic acid 102 189972892.6000 183225075.2000 181143694.0000 176228159.8000 176359721.7000 182851144.7000 187630514.9000 179062694.5000 183551111.1000 156360990.9000 164213534.1000 155173414.9000 183243311.8000 173852271.1000 175321034.4000 154881631.6000 150585427.9000 145888335.6000 201027535.1000 196610132.6000 201730486.6000 37921738.6300 43398730.4600 41938862.8700 43687132.0400 43285003.3900 46643822.8200 37765996.7400 40802801.5700 44128503.7900 41683523.8800 38958634.2200 40934748.2800 42042689.6200 44789491.2500 43886825.1600 38104229.0200 37478681.9200 42304792.8300 40883370.2700 41102703.7400 49442570.4900 14363.4365 7823.8383 31573066.9300 26671768.6500 28323149.9300 28209599.4100 11817818.3800 8582155.0190 Glutamic acid 128 83615882.7600 76937525.0300 79010858.5700 74505246.0700 76069759.8000 81826514.1000 81460751.4200 77691265.4500 80131904.1000 61093580.5400 64975713.7400 62623292.0100 78621209.4000 73369283.1900 75769046.0700 61186411.1700 58382053.1500 56360940.8100 89056465.3100 88134505.7300 93108517.9900 12074300.2100 12522681.3200 13489269.4300 12819557.2700 14132455.6100 14508590.6100 11703660.3600 12766183.2400 13536931.5700 12770248.2000 12282646.0800 13050908.2000 13449620.5400 13421417.1900 13854286.3800 11530499.4900 11020988.4600 11846924.6600 12682724.0900 12205915.3200 14647615.0800 6677.6750 2538.3829 9453540.0920 8759524.5840 9004407.9970 9014095.9100 3248141.3960 2359034.1600 Glycerol 2-phosphate 127 10099.6748 3426.2931 250612.4679 21705.2986 5045.9371 3293.3522 184861.9360 201503.3743 5308.2593 266553.7363 12718.8314 5599.6455 1612.4410 2590.8958 188934.1017 195750.2989 235616.8327 250803.6550 49764.2110 6903.3102 229161.0814 1674.8400 22778.2388 1940.1488 3276.3614 5698.0340 14026.5603 1965.1495 4204.4191 11383.3954 1945.8214 1591.1873 11164.7146 1812.6179 8050.1147 11595.0463 4443.1279 2505.8408 12362.3015 6539.9779 10429.6553 2481.0894 3195.9321 8331.2527 5384.4657 2442.5558 2112.5228 2485.0116 2429.8526 Glycerol 2-phosphate 79 11350967.1000 10277202.5000 10131136.7600 4761499.1540 5437260.5680 5855381.5190 10730647.9900 10171144.9400 9265033.6350 7563715.9690 6831337.8740 5912861.4700 7055052.3070 6291444.3870 5996530.7810 8459535.8500 7966169.3070 108540.2282 8798600.4890 8797819.0430 10087956.2900 75142.9955 75345.4784 90956.1565 97152.1559 99042.6925 120623.9821 72916.4751 89093.9844 75603.5504 405.8244 131635.7276 154194.1508 244.9266 98547.2923 1128.6282 103737.0882 112758.3937 111525.7745 86929.7216 71899.0318 68195.7774 11583.9428 906.7174 40156.5422 29843.5770 29689.7107 638.0892 733.1660 179.4247 GSSG 179 177020.1828 136697.7349 142943.2716 283600.0533 260349.1071 352317.5876 213529.3871 108363.1151 212682.3799 260496.4678 341130.6166 304673.4304 263845.1675 229389.7032 348607.7888 375733.7246 307374.4171 362749.0771 325148.0486 149511.8773 151799.9042 890.8051 322.3044 294.6283 26.3607 727.2491 418.7022 706.2647 63.3834 190.7474 64.3450 662.2274 694.7862 144.0830 1026.5060 2311.8265 259.4246 52.4852 64.9923 GSSG 306 1978312.1350 1099992.7380 1565867.0340 3084642.0580 2788376.3930 3785931.8490 2455388.2580 1305302.4520 2362887.3050 3053494.9370 3719405.9120 3307517.2550 3300281.9830 2522743.5380 3557282.6560 4275648.3940 3422112.2980 3967292.0960 3548399.9970 1838953.7900 1522353.3200 6074.1012 1951.6341 1495.4547 2158.8660 2406.4435 2881.1451 5909.8682 2747.1907 2431.8077 4172.3517 3320.0854 2020.9984 3112.2191 2672.8001 1882.6073 6598.0539 3321.9857 2074.5488 8219.4640 5213.5698 1648.0330 22647.0898 504.2123 11768.6123 3226.0155 1322.0992 920.0197 2560.2342 981.0863 HEPES 107 101887.2190 80108.6482 52350.4773 89579.1031 88723.2516 87857.8944 81979.5567 74043.8119 75247.7688 142161.3664 96773.7051 64556.0969 90144.5625 65445.4253 141897.9669 92979.8781 113769.7017 139224.0429 94255.5917 95968.1433 75626.8004 2922.1535 1002.4265 4570.9706 1379.2416 798.2664 2141.4892 1608.6540 1691.7581 1495.8676 1915.4079 537.3797 1570.0661 1593.2724 1173.5736 1555.9025 3085.4540 2092.5180 2649.0110 1551.6683 3632.8767 1359.7256 135.3364 576.3743 1220.4870 1299.7768 943.1169 1048.5036 1908190.9450 1169335.2750 HEPES 80 3954341.5820 3237511.5930 3435550.9280 3435291.2020 3367919.3230 3589388.4640 3920905.4100 3504421.2350 3675344.3150 3344357.1480 3311088.9280 3358950.0660 3683771.0650 3731061.5420 3359539.9120 6489790.1070 3620174.8840 3700678.0040 4010658.9440 3836101.8390 3621005.2630 57866.2083 66820.7834 73090.8823 53939.2216 54226.3992 67645.3841 54047.5884 72414.2382 66740.7780 54585.2133 46646.3012 53130.1342 42198.2586 54734.5633 60250.9365 51303.9213 57839.3713 52410.2429 58140.0889 56800.2404 58750.6050 2958.2341 2947.4543 1343.6433 966.5926 832.9539 537.7503 74218820.5900 44791776.4800 HMG-CoA 408 222659.9733 178577.4343 189537.0040 179509.3183 167211.8796 183182.2796 216817.0004 186411.6267 192472.1536 167610.4681 142927.3185 148616.1494 176218.4644 169766.6158 155347.4848 195022.2540 175656.7226 181328.6294 193787.1384 192531.6303 200375.7593 82.1110 80.7622 185.7794 159.8580 163.9674 75.2890 84.7750 311.1995 89.1516 83.3431 153.4593 76.0079 499.4111 79.5654 163.7000 82.1058 81.0641 74.0570 149.8553 HMG-CoA 426 96879.5699 86592.3570 81987.3920 78902.7756 70860.6824 83344.8190 101719.7988 94442.2879 96746.1884 79944.5570 73593.9422 56183.7854 84322.3350 79775.7224 49651.0129 100152.1314 78239.2015 84704.9472 98080.4159 83688.5327 81598.3736 80.7109 74.5514 Ketoglutaric 101 17522764.9400 17693169.8200 17028823.6000 12437618.4300 13535655.8800 14106523.3200 18110513.0000 18150780.2400 17377253.7700 17175724.6100 16100908.0200 16318155.0300 14668126.5600 15428900.7400 14006509.0600 14713584.5800 14925149.0000 14845933.2700 13086652.6100 11810446.6800 11344182.4900 1338856.6860 1352497.6860 1687196.9710 1350763.7370 1499716.1920 1634007.6790 1467697.4740 1463167.6980 1684948.8000 1229584.4570 1602653.0590 1402657.1570 1445802.8530 1420912.6000 1498982.2680 1067009.5910 1466766.2280 1287513.1100 1509665.8180 1454438.2440 1775827.1100 204201.2398 76745.6886 314763.7501 229690.0716 268285.4828 249789.3276 91966.2645 243096.6780 Ketoglutaric 57 3208712.2610 3153886.6350 2802956.2050 2154381.3720 2303574.0120 2296125.5970 3118182.3210 3131878.0260 2983191.6780 2967458.0230 2885498.3450 2878101.6370 2570042.3830 2589970.2250 2402622.2400 2510566.6530 2681389.9060 2539619.6380 2281300.4190 2071833.7900 2169095.2800 528192.1932 456452.6031 500681.2197 627173.3949 485548.7609 415695.5670 356113.2802 466296.3732 543344.8662 524538.8880 360466.5767 455796.1703 481263.1811 606985.3917 438721.4922 276474.1638 469983.2474 542243.8090 450407.5531 504600.3853 511844.5810 82250.6389 56354.9725 199400.1028 215555.0964 119234.4139 210236.3382 335032.3417 221349.6900 Lactic 71 10253837.5900 8303422.5080 8450244.8260 4155831.9560 4489443.3580 5484540.0450 10412235.6100 9628096.3090 9956179.1400 11426427.4700 9500333.9510 9786510.3610 6813359.3860 6341088.3270 6570865.2490 15986663.1300 14679933.0900 17012101.3500 5156882.9320 4225749.9240 4217351.4990 6356497.9120 6948652.5200 6737740.8980 5679725.8080 5908928.2460 5705309.0050 6947401.6980 7019325.3740 6863717.6310 10160195.5200 10566973.0100 11125357.6000 7669627.5160 7447187.9170 7403506.8020 10986398.0200 11131463.0100 11204658.7400 4195341.5920 4627708.9700 4084130.9980 29427.3336 26594.3557 58025.7388 14744.0335 Lactic 87 6401550.6000 5607896.5850 5538320.7720 3129285.9850 3244930.7150 3676637.0890 6837076.4490 6579925.7490 6492365.6230 7903649.5530 6846170.7320 6309144.7810 4680782.1920 4284762.9610 4571235.9670 11076734.6800 10115386.9000 11387702.7000 3415952.3110 3049640.2880 3195256.7630 4307915.5390 4599814.1050 4597170.3740 3667989.6620 3931949.2200 4045297.5450 4607265.1840 4810237.3210 4727027.3990 6889075.6790 6935307.5510 7591516.1290 4960844.9530 4985657.0320 5090471.6190 7213294.9220 7496845.5490 7639834.9690 2995370.0770 3226893.1810 2633734.2060 6113.6255 1439.5284 47697.0991 49532.1386 56568.8426 48527.4905 3225.6596 1085.0235 Lauroyl-CoA 408 15439.0044 15598.4946 16056.6742 9092.4739 8204.6576 9388.5130 24106.9491 18543.0372 12412.7653 12618.5012 12169.7856 13837.4563 12066.2338 8560.6293 9495.3406 18335.2566 12934.4036 11180.8762 12146.3221 11821.3432 11343.2574 519.6891 1080.5262 460.1809 704.5327 399.7075 460.7711 821.4980 476.0832 987.2997 882.0269 855.0453 606.1201 513.8947 593.0085 220.1156 275.3827 576.6952 211.5262 442.5850 264.7053 309.3237 205.8354 302.4611 354.2526 423.7931 627.0050 486.3104 307.0492 204.0652 Maleic 27 Maleic 71 132758.2239 99838.8677 119115.0046 105277.4096 101683.4326 130287.0075 119345.1559 129443.2069 106646.0211 136436.6933 76473.8744 91990.7465 105053.9483 112264.4653 105595.4002 88769.5319 111537.5041 109208.3292 131403.3176 82232.7137 71878.8375 45027.7648 18545.6440 61120.2432 34718.4975 28167.9648 34867.4626 25036.8590 12760.6942 11058.4047 39664.8903 24317.3921 48478.8590 33675.3020 30772.4714 17780.0723 29497.8482 34380.2017 52153.4578 15720.0164 52502.1320 25478.7026 7212.4024 80238.2632 28714.0826 37729.9616 31274.1345 14658.4668 57769.2584 60896.3423 Malic 115 136475260.4000 124471595.1000 118072584.4000 90961270.1800 89134323.6700 90581882.3300 138780472.2000 132439755.2000 130355780.4000 111924585.8000 106179938.0000 102005827.7000 109567862.9000 106005570.6000 91542063.1200 105554058.3000 91315595.4700 89392188.8500 103915847.4000 98456654.4400 90870164.2100 2079464.4880 1903074.7310 1994024.1680 1667935.1020 1835744.4820 1953518.0630 2049976.6000 2076765.2240 2031725.0890 2284610.6880 2045387.4420 2293221.6020 1962566.1290 1834633.1430 2204254.3190 2253820.5980 2298231.3920 2537799.5190 1770862.1430 1723280.1580 1748986.2830 76971.5324 50402.7834 417499.1186 449420.2457 513666.8897 437790.6129 199414.9165 217946.0779 Malic 71 56608993.9900 51222960.6100 48397849.8400 34117701.8500 34549005.0400 35039796.0200 60548928.9200 54613451.8500 54169422.2400 45133911.3400 41140409.0300 39559726.2300 44698920.5600 41597400.9900 36865166.4800 43068044.1100 36360143.2300 36647124.5300 41399201.7600 39503252.9000 36612116.5500 688006.5013 752750.7773 781742.6563 659052.5454 657782.5762 700161.2869 761862.3996 699419.1023 788477.6655 750262.5112 797475.7570 824780.5970 701445.3595 727866.7180 838182.9806 826113.2760 805727.3856 912522.4817 638793.2815 677103.8886 652997.1680 43531.6612 14101.1043 154170.8484 174441.5313 180395.5740 164210.9313 72525.9441 17095.4718 Malonic 59 82405.6184 78859.6772 49054.8449 103488.3040 77634.7248 62306.3340 73639.5484 40479.4526 109645.9330 86279.2145 63191.1373 72338.0033 96648.1896 105242.0172 110718.7092 101009.3809 128986.9867 92580.7251 68631.2296 101920.4863 67854.7352 64239.6407 30441.5170 32037.8948 24461.4659 91495.7756 70384.9420 70729.5591 47902.4618 32685.8165 28204.7501 48475.9964 22441.6177 44384.7232 47534.5834 53709.1096 37689.7443 23360.6871 58003.4188 8877.4492 26631.6715 42782.2576 638157.7701 42623.0398 18370.0690 72383.6073 26776.0097 34896.5335 30145.3037 12141.4826 Malonyl-CoA 408 72532.5269 71728.5094 71986.4839 65008.1556 73879.3063 59886.4171 75486.5631 69220.0240 68251.7141 80586.1843 70883.9780 62750.1775 69429.6673 67293.2620 69265.4477 74013.5635 65571.0988 68853.5019 72739.6285 79638.8211 76061.6540 171.4689 110.9781 38.0206 37.0452 36.5388 40.4740 39.4959 34.2184 38.8845 83.6939 36.8940 69.6191 84.5252 108.7143 103.3710 38.4083 115.1171 83.4574 116.5633 92.8460 34.1396 77.8479 67.5018 310.7763 74.2998 Malonyl-CoA 426 48732.7073 36971.8939 38154.5038 36018.2266 35431.2050 32648.3757 38125.1960 34977.6885 36668.5567 38699.3159 36359.3890 31141.0533 38715.0439 38916.4957 36899.0243 42879.1751 33622.4447 32658.9138 40858.6312 45279.7640 40319.8617 Mannitol 89 151403.3727 80146.7845 77216.3641 108301.1981 108928.0507 141224.2008 83474.9915 70877.6763 109223.1818 87607.4406 125615.7889 57091.9203 88648.6246 75860.2416 127923.3360 71564.8088 66162.5056 80035.0559 107667.8706 99628.3374 128949.4798 738280.8355 755056.9784 751340.2133 788459.8913 781624.8925 848938.5497 741997.4988 704610.5521 763724.8832 759569.0733 684463.8833 719251.2934 742839.7712 804962.9992 791630.1950 606080.4142 665844.2903 694134.2336 728741.7333 777984.5815 874202.4885 1632.7940 3238.3303 762800.8661 744187.7771 809722.8019 761090.8916 403.1948 639692.0446 Mannose 59 6725285.9000 4034707.1360 4584426.2680 7159931.6200 6693192.1330 8327771.8820 5070726.2820 3125486.4380 5054780.2170 2194094.5440 7273074.7370 4057562.0100 4384566.5860 3983996.3540 9047191.1610 1798957.0620 2100772.6550 3676861.4010 7061116.7490 3951235.9650 5217968.0080 81659891.9900 81302880.0100 76823879.6100 86998741.6700 86565948.0800 89553654.9000 72401450.7300 71893271.1400 66728959.1400 57646365.9000 54035741.8500 50876549.2400 77524765.7700 73479297.4900 74938014.9700 44077848.1400 47223746.5700 43787951.6500 90142262.2900 90481295.8500 96229731.8400 7274.9950 13488.9484 117394728.7000 121854019.7000 122061040.2000 123309140.1000 37265826.3700 161294798.2000 Mannose 95 190191.5852 114656.3869 141619.8108 96.7098 59.7147 203948.1492 1021.7725 126977.1117 168563.2906 483.8960 1013.3055 804.7456 485.1458 197.0156 1519.1071 736.1613 942.2295 132213.0867 941.2002 132860.5280 161699.4341 8518.8414 3530.8565 1052.7253 508.4160 2221802.6780 1318.5508 1826037.5400 1688282.5230 7154.5329 2128.8909 313.3611 5929.0819 8810.3658 11644.9908 409.5177 1052370.8620 1146854.3660 980412.1591 3346.3001 9507.5521 5674.8900 7438.2797 9239.2655 11130.5510 7794.7099 260.2501 516.7459 4876.3381 324.9026 Methylcrotonyl-CoA 408 79171.7919 76132.5601 77359.0782 80413.0463 77381.9493 81194.4640 95027.9677 84070.1134 75827.0526 79889.2736 78791.9293 69437.8004 93709.9112 75278.9259 79113.3857 83085.6395 71188.0649 82594.3471 86857.2545 94515.2818 96797.4159 183.7423 103.3074 112.1006 574.3167 106.9576 101.7112 204.8191 Methylcrotonyl-CoA 79 709438.5085 566125.8725 626822.2020 617862.5020 612249.3405 694169.6080 710289.2040 623992.6622 648588.9650 634668.1925 618787.9190 579698.7625 661443.1975 696962.3435 604697.1090 686916.1460 612614.9235 605584.3805 704968.8085 694919.2380 745367.4335 658.2610 1525.3120 620.3305 1122.5140 560.6135 752.5125 847.9120 725.1660 1019.6180 670.8620 696.6010 928.1420 496.9440 1027.3600 1391.1015 834.5500 661.3560 945.0020 1292.2000 912.9735 1514.0140 1718.2870 491.7715 909.2230 1357.3955 465.1210 651.0560 292.7760 Methylmalonic 55 3384.0963 1209.7718 3528.9037 3551.7921 4497.8429 1910.8715 7644.9156 2059.0480 5220.1406 1577.8761 6725.4218 3847.1261 1267.4429 2263.0284 4277.3507 2622.1838 1423.5995 2764.6889 2371.0340 1269.7066 1762.6467 2110.0811 663.6033 2071.9697 1561.4642 1621.2450 890.8219 1518.5022 1175.3380 1418.0467 603.6455 1310.4210 1505.1545 629.4681 1322.1582 1523.0950 1122.3165 1521.9378 1195.0040 1221.1669 1348.7913 1906.3109 926.5941 1266.6985 1324.9239 2115.9177 2749.8356 1324.9885 1516.8245 507.0265 Methylmalonic 73 101690.9811 109372.1827 67644.5517 242498.1129 143680.0021 235679.7642 58444.5127 227283.0841 111938.0409 100640.9334 105807.7257 172583.7708 298775.3272 175255.7459 79812.2918 235341.8790 106489.5749 164068.3108 72516.5349 86313.5067 72662.0188 27643.8311 9164.3531 11395.4525 14617.5328 536.5185 22376.5729 7421.7190 31662.6452 18990.8505 45644.6781 8627.4300 10168.2579 10653.3839 10171.6555 26967.1526 29711.0079 10089.8926 17568.0089 19220.3567 4309.4167 19187.6776 11139.2581 2097.8509 52223.3187 20496.3328 33892.2269 10316.9222 4526.5671 6666.2584 myo-Inositol 161 12905646.0500 10803669.6900 10979142.4600 11106134.7600 11596856.0200 12102763.1900 12709540.0800 11204169.9200 10968454.0400 7677216.8890 7705403.3420 8073203.3500 12200829.1700 10706630.8900 10694405.3100 9751702.3310 8024488.5850 7836521.4260 14443317.2900 14499387.8300 14674077.3600 1471430.4780 1543397.6080 1635450.1230 1544465.8140 1478328.3710 1531658.2800 1555325.5080 1540891.9480 1602174.7860 1617624.7890 1578897.0770 1630479.2290 1565647.3470 1545812.1260 1520775.9950 1572011.3840 1524101.9410 1601637.7620 1458228.1960 1503573.5160 1538685.7310 14727.3904 50366.5558 1572202.4190 1692394.6230 1634267.8460 1692329.5920 2149845.7470 1591849.5680 Myristic PAR 731850.7384 924167.0672 907187.0489 83257050.6700 84017055.8200 85743069.1400 10232615.2500 9081638.9980 8895020.9820 98799615.3700 80353811.2800 98860828.4600 100978080.8000 79836405.1100 78289654.8400 98452275.6400 93909240.4000 97668703.3100 442419.9479 320499.6885 587934.3674 252443.3719 269180.4677 293710.9541 62271424.1700 60284297.8600 62209003.0500 1840842.1300 1835938.3280 1893458.4570 17657087.9900 18234917.3800 12541308.1700 38813591.5800 36265618.1000 37050839.0700 7094264.2310 7015311.6350 7672845.1240 166052.1873 159578.8898 180936.8757 102447.9045 36345.9078 98363.5520 74771.4556 142524.4819 105848.9631 210409.7581 142322.9481 Myristoyl-CoA 408 56780.4903 32882.2747 49202.9998 31795.1731 33359.0028 30314.7010 63312.9096 59784.1519 44707.2021 51974.4832 39805.0063 33331.9099 43820.2042 36568.6088 26241.3576 59531.2490 41912.1420 43684.7998 57547.8446 28354.0946 34600.1749 356.7648 579.8160 345.8811 1017.6767 757.9919 203.7623 324.8268 533.0272 159.1787 529.0191 879.5516 923.8922 805.3223 321.9456 371.1736 380.9132 430.7180 300.7538 540.6367 452.4086 226.6875 305.7400 323.4757 766.7557 291.8658 596.5090 211.1409 101.0290 NAD+ 273 7780942.2560 6274133.6100 6063600.4010 5973784.1740 5579841.5680 5881687.8590 7334879.0710 6448823.1200 6437117.8880 6477923.7750 5446692.6040 5655776.5700 6298285.6680 5835399.5930 5366696.3580 7142925.3810 6038182.9360 5749201.5710 8147622.4390 6459946.1420 6394551.1680 592.4750 97.1943 974.5113 2067.4478 NAD+ 540 38435414.4800 31946394.8100 31451995.1200 30299224.5600 29021462.9900 31780437.8000 37910718.5500 32513503.7800 31215891.9100 33783408.1900 28783394.0900 29562450.4900 32377841.3900 30181068.8900 28404850.4900 36807375.5900 29731027.1500 28469456.9400 41698936.3700 32179413.0800 31141727.6800 5628.7702 2874.1013 1781.9890 2667.5601 509.9792 581.2576 3667.7248 2895.8748 1601.3166 2158.8533 1158.4198 1844.9274 4756.8422 1430.2241 1650.8315 2488.7993 2929.4837 749.6648 10131.0605 3157.2090 1556.3412 878.1136 287.8630 15800.8516 958.8197 504.5270 1127.2526 1346.3245 944.1537 NADH 335 1172086.4620 961204.0277 903056.4779 1070027.1150 975122.0739 945597.9629 1075606.8750 958246.2171 1118497.8460 1135689.0270 1104136.0930 1081710.4050 1147686.8900 1001405.9520 901369.8699 1193535.4620 1204119.4460 1106148.9130 1197576.9500 880740.4826 842231.7001 NADH 408 4023730.7240 3114575.2330 2977199.7220 3636065.1370 3256332.1300 3104894.6590 3442137.9520 3147869.2600 3988891.4330 3778528.6380 3767905.3250 3496162.3690 3772983.6340 3425138.4810 3126131.2030 3926114.9700 3783313.0880 3826477.6110 3957112.6110 3018177.1300 2890637.3760 761.5074 282.2751 202.8125 105.7824 199.1767 885.7072 607.7392 450.0055 273.7316 284.7766 374.1368 312.0736 501.2110 299.6910 759.9434 305.2356 401.1104 709.4807 282.0903 276.9762 605.4625 87.0077 489.0593 104.0339 206.0788 416.1719 400.7561 303.9937 NADPH 328 23278.4413 8773.3299 4292.9420 2554.4521 4293.0364 3840.4800 6649.4171 9027.7784 2772.0106 5783.8899 3131.4936 3171.7240 4519.3668 4471.1803 3270.5253 4985.0809 5242.7485 2168.7530 5830.3683 7035.7806 9042.0175 NADPH 408 119722.6704 48400.3212 30643.4759 30284.1136 32288.0400 31902.0082 35761.2400 35207.9374 31665.8433 30772.6942 28600.5170 27943.0240 35896.0950 30213.9441 42838.3872 35588.8721 35641.4985 31394.5422 35638.4760 30367.4885 38248.7692 108.3061 250.2693 274.3436 172.1469 37.8645 36.2655 82.0449 42.1080 224.6031 74.6869 69.9006 103.7361 239.7564 146.7980 292.9912 82.7589 160.3121 42.0215 160.4861 108.7355 196.4840 106.9624 128.8742 109.6452 41.3717 203.1093 261.7200 38.7236 Octanoyl-CoA 79 Oleoyl-CoA (18:1) 79 388799.3565 250287.8537 255487.1782 294879.4094 287773.8706 214883.9574 378926.0876 327548.7003 366925.1283 281255.3928 264481.8428 240812.8035 266994.2264 339143.7500 193075.8289 276703.7921 233579.0334 232076.1183 427178.9765 229286.6056 201552.0614 711.4891 255.6503 206.7869 305.6351 104.2431 427.2620 777.9564 691.3157 422.0550 431.7002 951.4270 309.7488 207.3395 798.8981 702.6504 548.5772 552.7023 1070.2710 362.7077 690.4760 370.8171 99.9514 107.4609 457.1357 205.9910 393.0673 401.4793 112.5822 O-Phospho-L-serine 79 414824.3783 492501.7281 532524.3449 318349.9540 272938.9878 281599.7453 542007.0081 551861.8294 537718.4372 243932.0848 286421.2222 277628.7455 309129.8871 336323.6365 309746.1920 261049.9240 228101.1947 245731.1973 220006.3117 204155.6990 238492.3204 903.4249 308.3453 142.4135 215.7230 429.5547 219.1095 61.2671 O-Phospho-L-serine 97 552974.2950 611146.3521 616197.6083 341617.8393 326303.3694 341535.9257 732845.2537 636196.0076 631063.9036 296286.8365 301384.6113 321346.6598 368703.6004 370406.2317 357745.0680 259839.9161 261342.2497 276349.3273 219730.7772 210503.2821 274604.2253 1135.0443 942.8338 928.5621 943.9391 1090.9423 1268.1635 1778.0302 793.9317 1582.0047 536.1302 1082.6855 1185.2848 1109.4521 2047.3670 718.7223 362.2442 736.3705 851.5620 2265.1579 965.7108 1179.3590 940.6671 553.7193 2180.7738 2257.2160 872.1045 1812.5803 861.2552 720.1575 Oxaloacetic 87 113427.6814 163106.0600 147749.6731 68664.4138 65434.3575 74965.5792 129048.1808 124344.5739 170680.7600 100810.3703 116618.4778 158759.1278 83463.8159 92683.8930 105652.2637 93834.9397 126306.5701 150802.9255 161534.0247 107732.5120 71887.2991 14782.9020 31750.5812 12004.7950 8749.3188 5549.0403 12784.5245 5649.4122 10167.0918 12152.7485 4027.3012 11911.8289 9920.4338 8663.2446 12312.4045 5961.5671 10339.1002 4912.9019 9788.1594 16926.4346 14819.5998 8397.1665 2182.9583 566.4979 1581.2479 2088.4420 3846.9487 1224.9382 240.1138 2051.8376 Palmitic PAR 4587803.7720 4923338.6030 4241497.8340 11427263.8000 10931813.7100 12077815.2000 10767048.1100 5600242.7550 5320921.6250 9641728.8510 4850199.2530 9625870.2520 11128177.5300 12084955.8100 5618050.7580 9663921.7320 8886397.1590 8892726.2220 12679750.1600 11969409.8800 10357707.4000 1261035.2340 1305157.1730 1278368.1330 2390533.0180 1983514.7070 1551429.1140 1476171.7990 1328717.2800 1953426.3570 1462172.2800 1422684.9190 1723037.3450 2197727.1170 1783483.7280 1383696.5200 2581106.9270 1383585.2110 1450967.4580 1828583.2390 1879122.5990 1690201.6530 462133.9923 253352.9080 1748027.1920 1890971.9480 1941384.6880 1827406.4420 492717.2445 220971.6909 Palmitoleic PAR 929367.0510 962161.1094 1618519.3470 1757800.6330 917006.9828 966257.9709 928558.5367 978453.6873 1810454.9230 796180.7302 866483.0136 806007.7584 1799505.1500 982391.0710 1017074.7330 1440482.6360 1356563.9690 1482757.7260 1027016.6190 893999.8666 1918908.2800 181700.0617 186702.7487 189635.0606 218655.4260 203046.8295 193018.1006 190283.8951 190294.9965 194290.2642 194294.2683 164501.5998 173295.1299 198928.1854 191016.7440 184309.7208 199746.6389 162917.5091 184893.6247 216112.2249 220999.0313 218648.5986 102721.1108 50991.2888 259617.1110 272294.3327 285582.3207 275983.6289 69321.6452 41792.8689 Palmitoleyl-CoA (16:1) 79 138773.8439 91455.0213 94026.1296 77495.7842 66953.9875 76036.2210 151148.4316 107434.4490 109093.7968 88650.6800 90431.3681 78640.8289 94156.0648 91247.7274 72474.2028 62243.0098 65525.1206 66818.7263 96714.8140 60620.0846 59177.0796 794.9165 506.3243 497.9319 510.0428 586.7267 156.0704 596.2298 670.9443 194.5981 699.9380 619.2009 263.9566 410.4849 540.9252 411.9186 795.9867 550.0488 631.7237 378.2114 358.6774 308.1257 100.6702 200.0059 606.5241 529.4943 465.2247 204.4669 685.7070 305.7871 Palmitoyl-CoA (16:0) 79 294641.0285 262046.3622 300816.6907 164660.1865 183272.3106 157633.4489 334785.4460 272996.6826 279136.8990 308565.0590 261116.1673 256103.6158 221594.5931 240978.4455 193350.3525 317438.9259 255191.4244 290187.8661 239641.5332 132940.6295 181330.3104 291.4246 808.9962 108.5482 751.4574 1110.7967 296.7977 498.5996 521.8247 653.6387 666.0250 491.4659 560.7336 514.1317 661.9523 307.5244 1033.5737 545.7084 800.9696 581.0796 886.2351 525.9731 108.6840 109.0646 445.1064 409.7766 157.4233 108.7038 408.9926 202.2869 Pemetrexed 297 496.2525 740.1036 555.7750 747.5951 1209.9959 985.4871 992.7928 728.5150 251.9772 498.6642 950.1942 488.4610 517.9389 755.9589 1214.2026 505.3237 239.9242 528.9041 244.0275 744.5341 1225.7444 235.0278 1389.5951 207.6053 1096.8375 907.7176 418.6669 1501.5896 624.9635 862.7234 1063.2601 652.0669 646.5848 890.1109 916.2811 420.1509 754.3998 1495.5859 454.3181 2050.8339 433.4966 486.9806 1273.4756 1250.2068 1693.9035 1528.8243 850.8750 429.0108 644.6789 Pemetrexed 321 238.6854 249.4876 242.5594 244.5822 271.2910 989.2146 243.5415 231.0592 219.5057 223.5986 220.4352 212.6885 214.2808 224.6064 460.7140 211.0728 228.8965 Penicillin G 289 151057.5503 74937.2386 87085.5878 116021.9300 81614.1186 112933.8486 96180.3885 85762.9720 83552.2409 77004.3856 144118.9695 79533.3001 102679.2421 74769.2415 97374.3702 81599.7644 70589.1004 87579.2894 116475.8974 94050.5468 109697.4867 67703.2079 88895.5843 82626.4135 79570.9745 77906.4756 109464.1908 90078.9756 83857.9963 96761.3158 79951.8043 93746.2874 91770.9878 81567.0540 118759.1551 99827.3215 80191.9963 110297.4631 107734.2320 62388.1618 82054.0807 94655.3237 3445.3881 4365.2016 6495729.5180 7259011.3020 7310809.3780 7415302.2780 5636.0617 5139.3164 Phenol Red 195 273033.9031 146214.5914 254391.8470 225084.2888 171227.0791 198823.0260 286336.6354 210892.1875 290982.2629 223681.5257 276184.3895 229750.9442 114645.3311 175617.9439 274794.5034 211000.3669 132324.0895 297141.1795 234681.5823 95414.1325 129313.0870 3316191.2340 4674619.9060 3480736.0250 4038471.4490 3729802.6120 3529828.8720 3977736.9450 4129302.2240 3951575.6340 2665804.2970 3571577.2260 4430736.0820 3838287.6530 3950798.1220 4495135.3110 3681930.7950 3748563.1330 3683296.9970 3013065.6140 3102323.1480 3492444.7340 3274219.4370 4097426.5360 4520554.5720 4130345.1200 15688565.1100 8367356.2410 Phenol Red 93 506790.6855 367650.7783 341801.7066 400213.5307 315811.0518 412009.0450 480000.3664 386955.1676 482382.4708 366694.1669 442706.7198 445684.4364 411700.9820 298823.3347 404091.4346 443009.0404 371564.4756 530025.9150 415490.8995 230219.3842 271594.7232 5953553.8180 8158097.4040 6378995.3390 6088257.0920 7363026.0100 6062820.3590 7223069.0540 7349477.9710 7697127.1220 7208713.4940 7425439.2330 7383336.6940 6305088.2560 7257633.5110 6347349.4280 6101237.8990 7193093.1170 6382069.2820 6694369.6170 7257516.2020 7036139.8250 459.7545 729.3990 5816761.6010 7240227.1960 5975166.9130 7258219.6110 24942148.6600 14224355.0600 Phenylalanine 147 16555252.2800 14805411.6500 15226043.1400 14863212.9800 15622437.0600 16451282.9200 16613902.2800 15450348.8900 15444413.3500 16409581.0600 16028551.4400 15172084.2900 16296370.4100 15843448.9700 15759866.3800 17778683.8900 16368907.2200 17282408.1400 15579739.0700 14717449.2000 15713991.3200 3543172.2200 3332327.0210 3212022.8250 6041250.1060 5566370.2040 5538640.0910 3201778.4960 3192545.6720 3280811.2670 5102638.5740 4819176.0900 4753642.7430 5534290.7960 5073822.1330 4619823.0200 4404229.9500 4536057.8260 4300723.5250 4081338.4650 4274422.9030 4532148.2370 1276.4969 1219.4549 8014750.2990 8574855.8950 8302879.7020 8004888.6770 24929392.7900 16293781.9100 Phenylalanine 72 7406449.5030 6428572.9010 6572292.0670 6636313.7140 6598584.9710 7482746.7460 7463502.2830 7024550.3830 6999249.5410 6989178.3560 7112381.8490 6617513.6030 7245301.6280 6967441.7670 7011019.3050 8050220.3890 7172831.1300 7499495.9240 7092641.9970 6764380.4700 7016070.0990 1512549.7910 1393322.2950 1347452.7640 2509748.5230 2462171.4150 2478742.8270 1440055.7550 1383638.5250 1361634.3840 2269946.7660 2160841.3820 2084552.9420 2397051.8230 2224297.7650 2028141.8430 1916534.7660 1943217.9410 1888367.5960 1765211.8960 1876116.5410 1983550.6500 3536809.4240 3796966.2290 3518215.8980 3570367.7320 11852375.2800 7286464.4690 Propionic PAR 1461488.9990 1652404.8790 1838336.2420 1953060.0090 1731441.5790 1410180.7470 12265.7140 12709.1840 9861.0015 30092.2665 20075.9670 17328.9905 5709.2235 18416.2770 4995.0275 14092.2060 16810.3205 3004.4560 20149.9765 11616.2535 11081.9115 7951.2140 11334.9350 30401.3775 99053.2730 22881.3410 Propionyl-CoA 408 116883.2468 128947.0514 121390.3214 127030.7347 114455.4920 104152.9201 117526.9736 116541.9961 127849.3006 126841.5062 126192.1625 111410.9780 133989.4117 127867.3507 122052.9058 166803.0924 160899.2077 178383.5002 178130.2702 184388.2361 164834.9391 289.3215 591.4602 270.8911 846.9695 556.7031 236.3893 216.2341 341.8536 513.0544 202.9844 224.4023 450.3658 304.5498 355.5052 488.0677 296.6410 829.8513 204.2146 525.7356 367.3035 207.8604 214.8344 130.3665 736.4256 226.5361 538.3595 42.8396 680.4573 287.9198 Pyroglutamic 82 34255495.4700 30838254.4900 30466112.3400 26326326.1400 25413056.3400 27388219.9900 33259900.3900 31608685.7700 32221600.0500 29306153.6700 28344007.3100 28041545.8500 27471998.6300 28159430.8700 26980068.2700 34737347.9000 33539970.4200 34213007.5100 31830122.6300 29873859.4600 32017995.9200 14161702.7400 15175485.9100 14592619.6700 15066481.5000 14749742.8400 14511092.1500 14443523.2200 14581148.7900 14685812.6700 14823047.6100 14680893.8300 14060069.6900 14425467.5900 14110797.1000 14326833.3600 13998857.9200 14005645.6200 14398072.9600 13971562.8200 15533662.0600 14877997.3400 4075.9917 670.5025 10642057.9400 11510510.6900 11239184.9000 10927023.2700 5582931.1290 3410006.7710 Pyruvic 32 6975768.7460 5804783.5770 6330069.2760 3404164.2360 3281283.8510 4098001.8170 7202835.8260 6468135.7760 7740517.9240 6895355.0680 6236517.7430 6012122.0020 5150275.2490 4928123.9040 4738235.0680 8695878.8000 7184816.0230 8541095.1770 3382866.4250 3281734.1650 3052831.2840 2286697.4610 2499421.8920 2349133.5430 1381097.4100 1443176.2810 1477531.8480 2435993.7630 2557371.4310 2483933.3200 2222141.3430 2272080.2250 2273300.3930 1898859.2280 1957873.1410 2055206.2560 2452228.4040 2493066.8900 2542917.6530 1706041.9480 1591921.2660 1444044.8000 16077.4660 14354.0960 6835.8840 6761.1200 9734.7215 12826.6365 7321928.9140 4039294.9320 Riboflavin 243 4415.3541 3296.8842 4434.9788 5578.3750 3943.9027 9198.1101 8540.5303 6761.5074 6016.2156 3581.9903 4747.6068 3892.4564 3092.4554 5298.4511 9993.6249 5495.1098 5378.5569 8771.3503 7097.1412 6822.8438 3496.4112 2013.1403 1457.7205 2817.6698 2421.6904 3839.0118 3657.1194 3006.1264 3995.5307 5563.0312 3657.2557 4878.7488 6454.2426 5478.0547 3244.6164 2570.9801 2611.8670 3507.9156 1753.2772 2573.1459 1833.6605 3571.8010 234.5247 589.3509 1460.5048 817.1792 1104.3340 422.6252 8029.1798 6316.6125 Sorbitol 71 105383.5770 46755.0934 43701.5667 77839.7958 81022.3702 99586.2004 68525.0189 57743.1220 69242.7202 65678.3274 43176.4090 62837.9497 61818.8001 62529.3713 74413.0497 52239.4832 41071.8814 53217.7447 56472.3978 79805.2043 88853.4435 388741.5573 377425.4822 538556.0521 422716.6473 408811.3886 428512.5127 410424.4674 370480.0799 416433.4471 527549.6910 435560.9534 548025.3244 419484.4355 465354.1766 410047.6606 412904.9142 451386.3586 440759.0764 350072.1372 373078.0694 416440.6962 1332.9270 712.9825 255052.2113 435231.2713 301957.3603 260913.7945 796.2351 331336.9157 Stearic PAR 250868.5456 514625.9617 447583.0279 523398.0349 570551.1136 315933.1566 512105.8749 447823.9726 434518.5030 452308.4828 524065.2687 447791.2519 510837.4626 570142.4716 677641.4724 445150.5880 411614.2652 417312.9805 580659.4547 582259.5004 331290.6332 61653.9041 50692.8836 81898.0703 141892.2911 116883.1771 108065.0829 101601.1853 73378.6343 93453.7734 101312.3803 50238.3698 81417.6309 93967.7181 107195.1046 70232.5833 137895.6008 66332.2774 92139.7784 146214.3322 99819.4865 124965.4009 44908.9622 33682.5548 174026.4073 189817.1945 135375.6899 149393.2675 68492.8570 26109.1793 Succinic 73 3474394.1310 3267058.0790 3389821.9590 2732403.4600 2873597.9240 2865589.4130 3778292.0070 3865002.5390 3794498.0590 3567998.3240 3589091.0950 3471496.7660 3346288.4480 3212921.4100 3060713.7240 3969981.3630 3929399.5710 4125997.0810 2432575.0840 2506291.6280 2386057.2900 393514.2993 428448.1625 410310.1883 358924.8519 386915.5984 414948.0245 400382.6479 393620.3456 382503.4222 385729.5803 409727.2302 391381.2572 372512.8147 365560.7224 414778.8895 424825.4384 438412.9946 443310.0165 365928.2058 361304.9847 453662.2329 4787.2276 16767.1109 220728.5935 291840.0590 268347.8981 255202.1725 63565.0200 138706.6242 Succinic 99 383845.2501 384404.2296 446699.1851 330446.1527 312810.3929 343640.0536 427894.6821 455806.0793 442046.2565 470504.7806 416414.2889 408839.4563 383735.1378 358706.4322 323570.1002 458381.1179 454016.6092 462077.2464 299192.3087 287418.9129 270655.1494 37919.5975 49971.1218 48493.4533 54723.7767 51923.8915 52349.7976 51749.1364 43342.5856 51850.4058 40184.9187 44364.9765 52667.8168 52852.9206 55356.6288 50917.9341 52698.4837 55020.0554 54065.7702 40606.0388 57792.5718 62556.4074 1208.3821 936.7912 31418.5356 36689.9911 32771.0097 28699.0302 3459.7050 20487.1734 Succinyl-CoA 408 74142.3186 66216.0205 63610.5276 66839.0150 65214.4055 61524.4951 69990.4154 62018.0278 57454.2527 67841.3711 54075.6836 48010.7477 71518.2415 70171.6606 54190.5184 63745.3482 57599.6414 46441.9754 100148.9166 85649.5928 72230.6454 70.2160 59.5858 201.2190 128.0741 58.5386 66.3094 60.7570 132.4176 362.2126 114.9699 67.1644 58.3570 58.2240 72.4953 217.2433 203.8788 180.2526 134.5900 298.3911 177.2084 315.5767 128.3473 Taurine 80 116595910.0000 111144946.0000 106672061.3000 94998852.8600 93380598.3800 99185601.6000 113564320.3000 111275248.9000 110716425.5000 93958503.0900 91754381.3500 94461216.9200 106924450.1000 100910469.7000 97980134.2600 103404703.0000 91698771.4100 95900049.7800 111804219.1000 110986416.2000 113462099.8000 633432.1322 721201.6521 845228.6356 982541.2900 1054200.5890 1169122.6110 760862.3215 730112.6677 793262.3629 1386048.8730 1239169.1570 1318771.4120 1020219.6190 1220233.6340 1147143.4200 1256701.7440 1321446.5020 1271534.8130 805169.7444 752426.9751 792837.6572 13957.0447 10508.3630 252279.6073 260779.6952 253077.7386 244710.5875 47435.5560 39658.0469 Trehalose 59 80376.9597 59010.5559 60969.0492 76239.2004 62914.3897 66207.5919 84551.6397 79941.5955 58624.7957 69534.9031 85593.1421 61747.3119 86611.1833 72690.1511 60062.4839 81521.7765 83570.3599 79252.4654 76675.0275 76465.2929 65027.7532 25791.3167 18087.7327 25750.2270 16008.4900 21198.1974 21734.7556 20457.9394 23839.7395 17665.2155 21810.6772 14355.2216 11501.4251 17317.4200 17525.5218 10333.3333 4835.1540 9012.5831 24451.4692 33325.1372 14021.6113 23761.6804 2213.9522 5635.9361 58297.5046 69721.0244 62457.4888 62177.9831 42661.3604 24572.5536 Uric 124 264014.5427 121980.6163 116706.5069 139261.1205 113501.0451 182172.1551 149364.8240 143891.0863 151540.4593 186094.0051 229916.6029 129083.6204 112733.1239 136894.5324 117343.0136 191959.9585 140167.1183 177881.2553 89308.5451 125822.2886 168475.8012 378796.8118 419671.4153 442252.4502 521263.6151 522990.0571 550174.8606 502187.4171 397091.7406 442563.8772 519449.5499 503951.8970 574285.0336 523046.0615 498319.5048 526115.5172 565844.3998 553540.3690 558808.2432 404578.2969 433822.8990 411276.8949 1653.6541 815.2847 872.4255 1051.7492 2094.1010 3296.6337 7775.2812 6349.9947 Uric 96 94969.7443 40987.3504 34807.2009 65218.0934 46616.9490 90390.0960 50086.2878 49990.1431 50742.0409 72366.1686 96724.1125 48627.5945 55453.9420 55114.4142 64141.2185 50648.2193 56809.0769 59604.3327 37073.6707 41580.6528 62928.1946 121224.4495 143179.6767 133226.0144 191443.4413 182474.2720 204131.3550 176990.4946 146044.9078 153888.1313 191114.8817 160574.9865 175152.3104 164192.3983 189629.6941 176311.2721 182320.9232 182745.5986 192051.6297 137990.9305 148172.1989 146882.7317 Uridine 111 235974.8984 133474.3070 144613.0961 330783.7024 257890.7365 375444.7909 147971.2865 145743.3990 139629.3739 178272.6551 513858.2855 185169.3031 260655.8399 210075.3495 227238.7286 175326.8468 186607.4012 184599.6408 287717.9320 310644.8572 293796.5499 73788.9955 74336.6456 74277.9366 150509.7492 155233.3327 155110.9618 77942.0795 84831.8322 82995.8638 98369.9468 102803.8677 100900.2900 119132.1548 116912.6252 108822.2204 136161.5092 145949.8788 140936.2745 128416.9063 169064.2720 168706.5695 639.4872 383.1395 29764.7035 35462.5162 36572.8330 33293.4319 977.7299 1068.9910 Xanthine 108 785612.6759 222751.9594 208011.6914 828311.8600 416299.9862 924458.5587 319670.2919 234673.3306 245858.9149 269496.2787 1013359.3430 294117.0344 409183.3923 364531.9032 407805.8187 299465.2433 261028.4031 283853.6636 337302.2559 284801.7740 313843.1700 967268.4797 1048732.6030 1031394.9360 1576304.7200 1626751.2000 1819389.7100 1076439.0400 999498.7264 1033498.9340 1172889.5120 1173735.1050 1068365.2250 1538651.9040 1527438.8220 1552184.1610 966748.7495 1141786.0070 1106372.0330 1131832.0810 1214717.9430 1190663.6580 1781.2332 2310.0536 162449.8472 157968.4836 164755.2642 165516.0555 3653.8778 2734.9635 Xanthosine 151 158667.7911 154821.9911 154292.7342 184038.4118 176795.4721 209211.8074 153331.4483 160558.6650 163581.3968 139682.4824 247421.0825 137998.1642 147323.3115 167078.7567 171702.7098 108817.2398 98032.9486 104174.2330 145309.5815 129428.3913 146262.5534 139418.3533 148953.1332 158052.3418 86268.5202 85572.8128 88395.8106 142128.2219 147093.3843 160866.1316 72774.9027 77222.2073 63486.9095 94359.6734 85495.9532 93370.4355 64982.2003 83354.0740 75992.5625 106945.6159 113668.7216 121704.0838 1033.1464 395.9566 11847.7034 13226.3266 14112.1554 13480.3478 776.7665 597.3546 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 2-Hydroxybutyric 17 11266 C05984 2.44 2-Hydroxybutyric 57 2.5 3-Hydroxybutyric 17 441 C01089 2.95 3-Hydroxybutyric 59 441 C01089 2.94 aCD 101 444913 D08846 7.49 aCD 161 444913 D08846 7.57 Acetic PAR 176 C00033 3.42 Acetyl-CoA 408 444493 C00024 5.56 Acetyl-CoA 461 444493 C00024 5.55 Acetyl-CoA 79 444493 C00024 5.58 Alanine NEG PAR 5950 C00041 6.37 Arginine 131 6322 C00062 12.91 Arginine 156 6322 C00062 12.9 Ascorbic 157 54670067 C00072 7.03 Ascorbic 79 54670067 C00072 7.41 Asparagine 113 6267 C00152 6.72 Aspartic 115 5960 C0004 6.63 Aspartic 88 5960 C0004 6.63 Beta-Alanine PAR 239 C00099 6.63 Butyric PAR 264 C00246 2.67 Butyryl-CoA 408 122283 C00136 4.7 Butyryl-CoA 79 122283 C00136 4.69 C75 209 4248455 1.46 Cholic 343 221493 C00695 1.59 Citraconic 85 643798 C02226 3.29 Citric 111 311 C00158 8.73 Citric 173 311 C00158 8.79 Citrulline 131 9750 C00327 7.06 Coenzyme A 408 87642 C00010 6.32 Coenzyme A 79 87642 C00010 6.31 Cysteine PAR 5862 C00097 6.19 Cystine 120 67678 C00491 7.24 Cystine 74 67678 C00491 7.23 FAD 408 643975 C00016 4.92 FAD 79 643975 C00016 4.9 Folic 311 135398658 C00504 7.78 Formic PAR 284 C00058 3.84 Formyl-CoA 408 3082032 C00798 6.24 Formyl-CoA 79 3082032 C00798 6.24 Fructose-1,6-bisphosphate 177 10267 C05378 7.37 Fructose-1,6-bisphosphate 97 10267 C05378 7.18 Fumaric 71 444972 C00122 7.47 Glucose 59 5793 C00031 6.25 Glucose 6-phosphate 139 5958 C00092 7.94 Glucose 6-phosphate 97 5958 C00092 7.94 Glucose 71 5793 C00031 6.25 Glutamic acid 102 33032 C00025 6.39 Glutamic acid 128 33032 C00025 6.39 Glycerol 2-phosphate 127 2526 C02979 6.49 Glycerol 2-phosphate 79 2526 C02979 6.76 GSSG 179 65359 C00127 8.17 GSSG 306 65359 C00127 8.17 HEPES 107 23831 3.88 HEPES 80 23831 3.85 HMG-CoA 408 445127 C00356 7.18 HMG-CoA 426 445127 C00356 7.18 Ketoglutaric 101 51 C00026 7.15 Ketoglutaric 57 51 C00026 7.14 Lactic 71 612 C01432 3.2 Lactic 87 612 C01432 3.2 Lauroyl-CoA 408 165436 C01832 2.8 Maleic 27 444266 C01384 Maleic 71 444266 C01384 3.29 Malic 115 222656 C00149 7.46 Malic 71 222656 C00149 7.46 Malonic 59 867 C00383 6.99 Malonyl-CoA 408 644066 C00083 7.9 Malonyl-CoA 426 644066 C00083 7.9 Mannitol 89 6251 C00392 5.83 Mannose 59 18950 C00159 6.23 Mannose 95 18950 C00159 5.79 Methylcrotonyl-CoA 408 6443760 C03345 6.14 Methylcrotonyl-CoA 79 6443760 C03345 6.14 Methylmalonic 55 487 C02170 6.24 Methylmalonic 73 487 C02170 6.23 myo-Inositol 161 892 C00137 7.61 Myristic PAR 11005 C06424 1.41 Myristoyl-CoA 408 11966124 C02593 2.79 NAD+ 273 5892 C00006 6.12 NAD+ 540 5892 C00006 6.11 NADH 335 439153 C00004 5.97 NADH 408 439153 C00004 5.97 NADPH 328 5884 C00005 8.33 NADPH 408 5884 C00005 7.98 Octanoyl-CoA 79 445344 C01944 Oleoyl-CoA (18:1) 79 5497111 C00510 2.78 O-Phospho-L-serine 79 68841 C01005 7.76 O-Phospho-L-serine 97 68841 C01005 7.77 Oxaloacetic 87 970 C00036 7.98 Palmitic PAR 985 C00249 1.38 Palmitoleic PAR 445638 C08362 1.38 Palmitoleyl-CoA (16:1) 79 25244394 C21072 2.79 Palmitoyl-CoA (16:0) 79 644109 C00154 2.78 Pemetrexed 297 135410875 D07472 5.74 Pemetrexed 321 135410875 D07472 5.7 Penicillin G 289 5904 C05551 2.56 Phenol Red 195 4766 C12600 1.74 Phenol Red 93 4766 C12600 1.74 Phenylalanine 147 6140 C00079 3.82 Phenylalanine 72 6140 C00079 3.82 Propionic PAR 1032 C00163 2.99 Propionyl-CoA 408 92753 C00100 5.08 Pyroglutamic 82 7405 C01879 3.7 Pyruvic 32 1060 C00022 2.69 Riboflavin 243 493570 C00255 3 Sorbitol 71 5780 C00794 5.81 Stearic PAR 5281 C01530 1.39 Succinic 73 1110 C00042 6.89 Succinic 99 1110 C00042 6.89 Succinyl-CoA 408 92133 C00091 7.55 Taurine 80 1123 C00245 6.47 Trehalose 59 7427 C01083 7.14 Uric 124 1175 C00366 5.32 Uric 96 1175 C00366 5.43 Uridine 111 6029 C00299 3.72 Xanthine 108 1188 C00385 4.41 Xanthosine 151 64959 C01762 5.13 METABOLITES_END #END