#METABOLOMICS WORKBENCH dmukha_20240821_165201 DATATRACK_ID:5141 STUDY_ID:ST003431 ANALYSIS_ID:AN005636 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 O’Connor, Katherine Pniewski, Fabrizio PR:CONTRIBUTORS Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug #STUDY ST:STUDY_TITLE Metabolomics analysis of breast cancer cell lines treated with dimethylmalonate ST:STUDY_TITLE (DMM), GSK2194069, and their combination. ST:STUDY_SUMMARY Seven breast cancer cell lines (MDA-MB-468, SUM159PT, MCF7, HCC1806, MDA-MB-231, ST:STUDY_SUMMARY HS578T, CAL120) were treated with 5 mM DMM, 1 uM GSK2194069, and their ST:STUDY_SUMMARY combination, for 24 h. Intracellular samples were collected for the metabolomics ST:STUDY_SUMMARY analysis. 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:GENDER Female SU:CELL_STRAIN_DETAILS MDA-MB-468, SUM159PT, MCF7, HCC1806, MDA-MB-231, HS578T, CAL120 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 40 CAL120 GSK 1 uM Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-CAL120 GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 43 CAL120 GSK 1 uM Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-CAL120 GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 39 CAL120 DMM 5 mM Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-CAL120 DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 42 CAL120 DMM 5 mM Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-CAL120 DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 41 CAL120 Combination Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-CAL120 Combination.mzML SUBJECT_SAMPLE_FACTORS - 44 CAL120 Combination Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-CAL120 Combination (2).mzML SUBJECT_SAMPLE_FACTORS - 22 HCC1806 GSK 1 uM Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HCC1806 GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 25 HCC1806 GSK 1 uM Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HCC1806 GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 21 HCC1806 DMM 5 mM Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HCC1806 DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 24 HCC1806 DMM 5 mM Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HCC1806 DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 23 HCC1806 Combination Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HCC1806 Combination.mzML SUBJECT_SAMPLE_FACTORS - 26 HCC1806 Combination Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HCC1806 Combination (2).mzML SUBJECT_SAMPLE_FACTORS - 34 HS578T GSK 1 uM Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HS578T GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 37 HS578T GSK 1 uM Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HS578T GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 33 HS578T DMM 5 mM Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HS578T DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 36 HS578T DMM 5 mM Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HS578T DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 35 HS578T Combination Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HS578T Combination.mzML SUBJECT_SAMPLE_FACTORS - 38 HS578T Combination Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HS578T Combination (2).mzML SUBJECT_SAMPLE_FACTORS - 16 MCF7 GSK 1 uM Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MCF7 GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 19 MCF7 GSK 1 uM Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MCF7 GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 15 MCF7 DMM 5 mM Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MCF7 DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 18 MCF7 DMM 5 mM Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MCF7 DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 17 MCF7 Combination Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MCF7 Combination.mzML SUBJECT_SAMPLE_FACTORS - 20 MCF7 Combination Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MCF7 Combination (2).mzML SUBJECT_SAMPLE_FACTORS - 28 MDA-MB-231 GSK 1 uM Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-231 GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 31 MDA-MB-231 GSK 1 uM Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-231 GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 27 MDA-MB-231 DMM 5 mM Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-231 DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 30 MDA-MB-231 DMM 5 mM Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-231 DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 29 MDA-MB-231 Combination Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-231 Combination.mzML SUBJECT_SAMPLE_FACTORS - 32 MDA-MB-231 Combination Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-231 Combination (2).mzML SUBJECT_SAMPLE_FACTORS - 04 MDA-MB-468 GSK 1 uM Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-468 GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 07 MDA-MB-468 GSK 1 uM Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-468 GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 03 MDA-MB-468 DMM 5 mM Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-468 DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 06 MDA-MB-468 DMM 5 mM Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-468 DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 05 MDA-MB-468 Combination Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-468 Combination.mzML SUBJECT_SAMPLE_FACTORS - 08 MDA-MB-468 Combination Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-468 Combination (2).mzML SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-Blank.mzML SUBJECT_SAMPLE_FACTORS - 46 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 45 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 10 SUM159PT GSK 1 uM Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-SUM159PT GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 13 SUM159PT GSK 1 uM Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-SUM159PT GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 09 SUM159PT DMM 5 mM Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-SUM159PT DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 12 SUM159PT DMM 5 mM Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-SUM159PT DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 11 SUM159PT Combination Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-SUM159PT Combination.mzML SUBJECT_SAMPLE_FACTORS - 14 SUM159PT Combination Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-SUM159PT Combination (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 -80℃ CO:COLLECTION_VIALS 1.5 ml plastic centrifuge tubes CO:STORAGE_VIALS 1.5 ml plastic centrifuge tubes #TREATMENT TR:TREATMENT_SUMMARY Cells were grown in RPMI-1640 supplemented with 10% dialyzed FBS and treated TR:TREATMENT_SUMMARY with various concentrations of rotenone for 24 h. TR:TREATMENT_COMPOUND Dimethylmalonate (DMM) and GSK2194069 TR:TREATMENT_VEHICLE DMSO TR:CELL_GROWTH_CONTAINER 6-cm Petri dishes TR:CELL_MEDIA RPMI-1640 TR:CELL_ENVIR_COND 37C, 5% CO2 TR:CELL_PCT_CONFLUENCE ~70% TR:CELL_MEDIA_LASTCHANGED 24 h before collection #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Intracellular metabolites were extracted with ice-cold 80% methanol, and medium SP:SAMPLEPREP_SUMMARY samples were extracted with 100% methanol. The samples were centrifuged at SP:SAMPLEPREP_SUMMARY 18,000 g 4C for 20 min. After transferring the supernatant to new tubes, SP:SAMPLEPREP_SUMMARY centrifugation was repeated with the same parameters. SP:SAMPLEPREP_PROTOCOL_FILENAME DM_metabolomics_samples.txt SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACTION_METHOD 80% methanol SP:EXTRACT_ENRICHMENT None SP:EXTRACT_CLEANUP None SP:EXTRACT_STORAGE -80℃ 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 03/18/2023 AN:SOFTWARE_VERSION SCIEX Analyst 1.7.3 AN:OPERATOR_NAME Dzmitry Mukha, Ph.D. AN:DETECTOR_TYPE High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier) AN:DATA_FORMAT .WIFF #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:MS_COMMENTS Data were analyzed with SCIEX Multiquant 3.0.3. MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 500 °C MS:CAPILLARY_VOLTAGE 4500 MS:DRY_GAS_FLOW 70 MS:DRY_GAS_TEMP 500 °C MS:ION_SOURCE_TEMPERATURE 500 °C MS:ION_SPRAY_VOLTAGE 4500 MS:MASS_ACCURACY UNIT MS:SOURCE_TEMPERATURE 500 °C MS:SPRAY_VOLTAGE 4500 MS:DESOLVATION_GAS_FLOW 70 MS:DESOLVATION_TEMPERATURE 500 °C #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts per second (cps) MS_METABOLITE_DATA_START Samples 40 CAL120 GSK 1 uM 43 CAL120 GSK 1 uM 39 CAL120 DMM 5 mM 42 CAL120 DMM 5 mM 41 CAL120 Combination 44 CAL120 Combination 22 HCC1806 GSK 1 uM 25 HCC1806 GSK 1 uM 21 HCC1806 DMM 5 mM 24 HCC1806 DMM 5 mM 23 HCC1806 Combination 26 HCC1806 Combination 34 HS578T GSK 1 uM 37 HS578T GSK 1 uM 33 HS578T DMM 5 mM 36 HS578T DMM 5 mM 35 HS578T Combination 38 HS578T Combination 16 MCF7 GSK 1 uM 19 MCF7 GSK 1 uM 15 MCF7 DMM 5 mM 18 MCF7 DMM 5 mM 17 MCF7 Combination 20 MCF7 Combination 28 MDA-MB-231 GSK 1 uM 31 MDA-MB-231 GSK 1 uM 27 MDA-MB-231 DMM 5 mM 30 MDA-MB-231 DMM 5 mM 29 MDA-MB-231 Combination 32 MDA-MB-231 Combination 04 MDA-MB-468 GSK 1 uM 07 MDA-MB-468 GSK 1 uM 03 MDA-MB-468 DMM 5 mM 06 MDA-MB-468 DMM 5 mM 05 MDA-MB-468 Combination 08 MDA-MB-468 Combination 01 Blank 46 Blank 02 DMEM/F12 no adds 45 DMEM/F12 no adds 10 SUM159PT GSK 1 uM 13 SUM159PT GSK 1 uM 09 SUM159PT DMM 5 mM 12 SUM159PT DMM 5 mM 11 SUM159PT Combination 14 SUM159PT Combination Factors Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 4-Hydroxyproline 68 27900476.4900 27434524.0300 27699148.3500 25303905.8800 23184697.6500 22995203.5800 58495760.9000 56201861.8000 64788527.7300 60068892.6400 61092608.2200 60505212.2500 45318576.9800 50747737.3900 38468014.4000 37156681.8900 40942560.8500 35730804.5000 56658615.9100 63911458.1900 63334214.9900 65754995.4700 53083446.9100 40285737.2700 37480174.2700 39021135.1900 30810193.6000 32286663.1300 28975581.2600 30548916.1600 91004673.6400 96390215.6400 90670630.1300 86388635.7000 81599788.5300 85335783.4100 7249.5563 7186.1366 8595.2199 17233.9058 33782412.0700 38281725.1900 32855557.6900 31692468.3900 29079688.5700 31436075.5600 Acetyl-CoA 303 2104713.0630 2225642.4690 1897682.2400 2057362.4810 1999419.6590 2351218.3970 2584022.4820 2422954.3410 1711070.2330 2066322.4960 1913919.9760 1840552.8630 682310.8832 709210.9174 709977.6261 738773.3636 1036505.2030 920044.4312 2827358.7460 3319789.1220 2188468.7810 1823790.1880 3407215.1150 2073789.2040 2076116.4060 2314068.1680 2844679.5060 2681128.0920 1844643.0150 2262178.3920 6349249.3430 7409226.7780 6304383.9350 6214826.6910 6885014.2230 6630741.6350 205.9018 809.1925 591.9918 1519.1393 2666833.4190 3321945.1390 2013325.9580 2067151.9620 2292277.9150 2428465.3230 Acetyl-CoA 428 277934.7610 332406.5090 257235.4091 278290.0571 275110.7062 339804.9804 373856.1443 350202.1186 249434.7305 292407.6108 268438.1604 256005.0398 98376.9921 102294.2967 91674.5434 102788.4027 151811.7642 138585.7905 399139.3080 457536.3768 304911.4358 256538.6114 535749.9385 285281.2441 296138.7073 315945.2847 398201.3354 357398.9840 240840.6196 323315.5509 877978.7285 1032507.0810 868932.4997 887705.2136 967783.8280 971225.2583 179.5059 98.9583 378693.8137 451287.5372 279166.4886 283995.5528 299108.9954 327929.5099 Adenine 119 364313.4359 248871.0574 217989.8235 354352.7790 326051.1309 408554.1805 340047.6489 545969.1345 575803.9879 423546.8186 589426.5352 525044.8805 372539.2401 515135.4719 527142.3231 325305.2160 606113.0879 680265.8839 148152.4344 173338.8837 185622.0268 135980.1253 115727.9246 100075.2041 1222106.9280 813214.0468 896180.9376 953643.2993 1116879.2300 1432706.5040 440720.8033 399385.2496 580969.6445 549439.0953 409687.9247 566180.2162 2811.7723 25364.4422 23859.4215 13683.4654 450222.0177 484750.4761 166691.1070 396355.6249 342950.7568 369589.6739 Adenosylcobalamin 147 2106.3750 2966.0276 1618.3929 1944.4104 1848.2271 1352.9924 2051.2040 2276.3400 5013.2649 1794.2695 1280.2867 3135.1419 596.3858 904.7774 1148.0776 177.4573 891.5230 577.2951 566.2645 726.4658 1575.7091 1282.5962 948.1680 544.8019 478.0388 344.0931 78.3747 466.8916 795.3214 329.7447 5827.0543 5323.2913 2666.8256 4229.6832 3274.3891 4774.7363 166.2366 238.9409 376.9502 239.9516 2277.1264 5085.4290 3414.0833 3896.6095 1227.0413 1580.0554 Adenosylcobalamin 341 1197.9778 1441.5653 302.0698 884.9531 157.1946 605.5699 97.1764 1015.7549 196.6026 100.7200 260.6451 462.1018 195.7235 771.7958 95.6658 95.0859 241.7829 520.4728 75.3972 315.9963 355.4269 243.7141 401.7594 163.4315 96.8959 85.0578 523.7152 225.4042 327.7369 725.5641 1605.6951 378.7732 91.4531 269.2359 356.2518 545.9694 509.5664 301.8539 1625.1934 233.6311 379.4177 ADP 136 11550297.8300 8799121.7420 11026884.7200 10608363.2000 10736032.7100 10994342.2100 14465421.7000 17209352.6100 14652695.0300 13824287.6400 14055008.0900 14700326.2200 5928268.0220 6115327.1190 4979247.9050 4551324.3540 5908899.0010 4198582.9450 11957486.0700 12368017.7500 11397368.6700 10495061.8300 11967645.4000 8839992.9500 8861976.0610 11726402.1600 8588579.0650 8775421.1010 7885134.3500 8615375.2780 25147941.4700 24599924.4100 22605860.9400 26591771.0700 22619454.2200 25611332.2800 18526.5726 184127.3401 21164.5290 189137.0027 13946083.7500 14708981.4200 15702170.6300 14703326.8000 13058002.2000 13651818.2200 ADP 97 441483.0974 397735.5562 426843.9615 424652.3788 393501.2054 407691.5644 561739.1873 653377.9248 568797.7852 566505.6610 525126.7282 613385.8363 228669.8097 225808.4759 204304.5081 191905.0752 244523.5730 160649.8446 508554.2742 464662.3180 424265.3443 411075.7647 450422.1347 352305.6284 396337.4754 487916.0376 356138.8044 338810.2033 331052.1106 347602.1290 981389.8532 938347.1913 939545.6192 971672.2019 934222.8133 965473.1556 2609.1715 5300.8830 447365.1640 503731.1498 569619.1411 581498.0620 480345.7723 527550.4740 Alanine 30 256825.0229 281440.9418 291305.8759 286346.8502 254101.2217 255755.2916 709034.5831 712316.6776 588962.8872 635144.5172 538693.8031 545511.5605 105249.7036 97823.5807 69401.9443 77533.8406 91007.5149 81375.8776 239492.2840 278636.1633 278430.7726 260580.7380 299524.3239 229191.9628 104427.9055 104286.8720 136266.8445 137607.8227 139688.8131 151569.9157 503137.1189 455711.8643 579020.8164 482911.0546 546839.7576 505712.3134 1218.2508 4233.9017 30650.7696 25749.2208 548960.0554 729995.9747 646882.2116 610056.8477 519493.3135 550619.2252 Alanine 44 32918127.7900 34806682.4300 31678667.1100 27899032.0200 25836716.4500 26979841.3200 64220079.0900 62995787.0300 61771013.7100 62634666.4200 58273499.6600 58087305.4400 10821580.5500 10606446.4300 6141835.4560 6048756.6840 6516735.1200 5959555.0830 23866394.3000 27062381.6400 28941383.3500 29531823.9600 22564537.7200 15704653.7100 6641533.7180 7746728.8930 9321982.4040 9860321.4320 9185393.5970 9466295.4520 130382027.7000 134201331.2000 133175949.7000 127411689.2000 122538531.7000 122805282.9000 3368.2506 31038.0695 8678563.2370 10514743.7800 32081834.9500 41040378.9900 35713137.2900 34762014.5700 31483406.9700 31560061.3000 Alanine PAR POS 46218131.0400 46649734.0500 44262609.7700 39799970.4500 36141643.2800 39992736.0900 95865609.3300 101136125.7000 92980761.5800 87896025.9400 89262597.9400 87385303.1200 14085585.6700 14034483.7900 7828417.4530 8181350.4760 9689516.6610 7886153.4420 34036822.0500 41227814.9000 41231269.6400 40679881.6000 35847381.5300 22652557.1300 9962822.6200 12384828.7300 15667603.8200 15327586.8000 14324204.0900 14781255.5500 153248771.4000 156270845.4000 165102537.5000 154093754.2000 155464090.2000 152005709.6000 331279.1830 767346.4913 9009948.7500 10914291.5300 57901049.4000 71809985.9000 64275611.8300 61446879.5100 55974641.0000 56461846.4400 Asparagine 87 7387107.0650 6523825.0910 5425421.9470 4948298.5300 4219163.6370 4754000.0720 13847056.5700 13736990.9200 14906086.1300 14004763.9500 14946690.7500 14292610.2500 7228752.4630 8725672.6220 6168123.0460 5607748.7710 6734214.8550 5238301.5110 5874556.4630 7112561.0750 8339908.2280 8228670.1380 5938689.3330 4337360.7990 3398849.0980 3433726.1600 2861969.4940 2900116.2970 2768429.3170 2701043.7760 10565235.0200 10917281.1900 10942752.7600 10172123.3500 9636946.3370 10885758.5500 3499.7189 3038.2763 1563222.0890 1678870.2840 7962716.6350 9626891.8590 5751927.5070 5582026.0380 4792867.8400 5155814.9720 ATP 136 41472321.3600 40435071.0400 37605192.5100 36283183.8900 36161937.8500 34016714.8900 74449080.2900 79389038.5500 64021447.1800 67756891.3000 66893551.8500 69354959.8200 19671324.0600 19267796.1000 14341266.2400 12760659.1400 17281604.5700 12984289.9000 28010040.9000 35622160.0500 30393603.4300 29003876.1600 33009290.9900 19017463.6900 36993965.6800 38857433.6400 37664036.6600 35761031.6300 28700652.6400 34463219.1900 89197124.2600 90763658.4100 74324867.0500 80432812.2200 79086679.7800 78997949.4600 6670.2766 123138.1615 6087.0571 467609.4547 54178176.3300 63765168.9400 51946310.8900 50651560.4400 46752243.2100 50668305.7400 ATP 232 1123229.8820 1067174.5120 999110.3564 979092.6212 972855.2512 950891.0963 2169053.1200 2247647.1680 1843627.7390 1896861.3810 1882792.8350 1967367.8480 506401.5236 508692.7913 377018.2733 328884.3036 472408.3987 295666.1224 747462.2505 879892.2464 870009.8861 762846.9843 903198.4700 497637.2892 997359.4325 1042959.4560 1052222.8000 998958.7388 740542.5638 941112.6623 2600126.8870 2691345.1490 2054978.3830 2316998.2750 2188784.0920 2190955.7180 326.7661 3633.7683 1539861.0320 1711297.7980 1328057.4650 1332273.5420 1269706.9000 1381615.5770 Beta-Alanine 30 216215.6056 215342.4867 169986.8378 190669.7968 164019.9472 211313.1065 308691.2790 371911.5994 233803.7807 237400.6301 265067.8945 237002.0268 253447.4967 242526.4495 245071.6596 220674.6143 226395.1908 67048.5144 23915.0971 31052.4894 26585.0517 27328.8324 299524.3239 229191.9628 338170.8773 301758.3814 446507.3941 370571.3339 271989.9166 272103.1743 545548.4520 573247.7275 747943.5122 695647.2473 719216.6207 682882.8011 3614.0414 1677.8311 9708.1549 1287.3134 1946516.8580 2423119.3910 1699761.2470 1821913.6750 1497179.1330 1684025.1650 Biotin 227 1310560.1270 1385487.8270 1400222.0020 1191109.6350 1311653.6790 1300143.5050 1908539.0930 1917061.7860 2162026.0570 1783039.1210 1634140.4340 1805533.6140 865849.6949 961125.7435 743336.2441 718764.9181 949933.5444 673573.3104 3918871.1950 4570239.4030 2298327.8100 2106891.6380 2541062.7240 1499966.2660 1165952.6780 1254840.2630 993727.3469 1128208.4760 1061381.7810 1122700.8120 6671685.7430 6571987.4020 6456893.9000 6216780.3630 5967966.3600 6438710.2790 15059.5028 27029.4096 135162.3272 167466.3142 1432488.9160 1529534.4880 1318431.7900 1199771.1020 1113041.0610 1217676.1910 Carnitine 102 6482085.1530 6580473.9000 2921610.8140 2929671.1320 3001149.4010 3038547.1410 4625526.8750 4488889.2390 1789039.1310 1723546.5300 2095902.6790 1957455.6440 755962.4744 723448.9509 454440.6746 455216.4225 528051.1897 94856.9434 6545617.2740 8910398.5180 1058748.9360 1005918.0090 2375043.0200 1448233.7620 3086975.6570 3547147.7060 1280806.9610 1251382.5290 962456.6336 1237238.0960 9945440.6230 10279216.4700 2094877.3930 2006392.6910 2844628.2230 2844889.1260 1009.8403 274.1717 5387386.5600 6846309.2980 1880077.5150 1813365.4830 2426033.8390 2490129.3440 Carnitine 85 21620093.4400 22609639.6300 10129496.8700 9587711.6070 10242058.4200 10714282.9800 15033434.4400 15011957.5500 6016995.0490 6073832.6500 7151774.1430 6459610.0440 2774026.5460 2501954.9040 1495036.6240 1565178.9440 1681602.6560 321361.7020 22222250.5800 30438042.3300 3571477.5040 3405206.1420 8240337.3340 4817304.9230 10286243.2600 12491659.2900 4193552.9150 4150104.4410 3359942.2600 4346264.4320 33816477.1200 34943943.3100 6794980.6390 6770380.0640 9655720.8760 10016301.9300 300.2157 2489.6128 971.9720 1871.0440 18103318.0300 23055187.7600 6684725.2050 6696591.6110 8058638.4560 8730317.9840 Cerulenin 207 178367.0088 47161.8180 107483.1138 70084.0955 92456.3194 75189.8085 93459.6356 157782.8746 124098.7983 134450.1087 135567.8900 137668.9619 199132.8601 184853.0964 123896.3741 163283.1123 165925.1946 164885.4236 116905.1392 87433.5843 164948.1840 86530.2218 115059.8521 134434.4963 107917.9819 161773.0543 85346.5506 138069.3578 131924.2749 88289.8521 169843.5984 128663.2456 166367.1966 120944.2390 116147.3677 85415.0192 174907.2343 220235.2150 868393.7415 1050063.8800 131409.8036 155758.3185 134428.6257 100298.8368 301494.8395 116563.3434 Cerulenin 89 1938032.1360 700865.9875 985655.8807 841164.0405 1176122.1660 858813.4362 1372890.1740 1684516.1470 1372942.7590 1614105.1870 1550566.8640 1496876.2930 2251287.2000 2011963.6440 1587763.0850 1737621.8160 1860779.1440 1877045.9180 1454379.2030 1015409.1920 2267381.4890 1065934.3240 1450222.3020 1695764.9640 1013285.5690 1741989.2340 1012616.0010 1669258.7760 1702974.3120 1080212.0530 2141985.8320 1674809.9240 1925364.4510 1370425.3130 1441384.6230 914081.9941 1571734.2600 1828024.5990 92885.9347 102007.5337 1600707.0670 1701188.2230 1975596.4930 1268474.4660 3676287.8160 1561072.5810 Choline 60 10246402.3800 10293868.9000 6065056.1820 5368632.3440 6356911.8250 5361982.5620 15016937.9700 18437728.9500 6805956.4980 6770983.4270 9315456.7110 9773418.3610 3399079.1970 4346696.3300 2541088.8880 1963379.0380 3174415.8200 3076270.0480 9637390.1790 7157726.0600 4299056.6660 5142851.6490 6806245.2660 6391034.8350 6298961.6560 4547806.8400 5214014.8900 5354222.3820 6281958.4930 5556673.1650 15882373.1000 15749015.3100 11655528.4200 10677602.0800 14394331.5400 13898149.7900 1465.7084 22136.5948 66076224.2800 67756493.7200 23172858.9000 25227393.5300 13192598.1600 13985699.0600 18500043.8600 22242082.5300 Citraconic 113 69952.0195 124806.0985 87593.9510 109515.0785 88523.5865 132295.3855 63085.5765 83034.6035 133725.5340 128149.3075 112439.6295 112699.9045 118565.9250 123041.2670 185337.3480 196264.3115 141027.5285 103492.4430 126542.2755 117800.8075 214341.3480 221779.6560 137335.7225 134196.9880 105127.5625 106354.7655 91571.1405 157736.4545 154333.3865 175526.5340 145796.1375 140374.3740 121062.2625 104519.5850 126076.7960 109338.6505 111254.1045 115454.0335 3859.4385 2802.2865 124493.0145 150746.1140 174225.6875 119610.5270 288874.5080 289626.0355 Citrulline 113 17191.6309 12386.4119 8988.6317 8257.0103 4725.1622 11816.9485 15311.4490 15092.1426 18176.4226 12420.7115 19485.7600 9826.6852 22747.9891 18461.1101 8501.5020 12281.0212 19007.8931 12635.0147 2305.6582 9121.9572 4125.8474 5975.5991 2952.9358 4163.0616 3209.0501 5469.7918 5008.8297 4193.9056 8275.5736 7231.0507 9151.3259 6217.6706 7191.1305 6466.5469 8915.5174 15120.2667 315.4587 1761.8365 3050.3982 2728.1246 10336.2836 8014.5876 7766.3847 5524.9377 6946.3648 7906.1553 Citrulline 70 538947.3270 404072.9358 271552.8056 280677.6506 270129.3502 334631.8400 454455.6815 365382.0135 424739.6290 337375.1301 554526.7460 321636.2467 608531.8066 490624.9692 430485.1709 445751.2753 548984.8679 413791.9539 131120.4991 229684.8003 94974.2128 193141.0764 151715.1826 159738.7068 168520.0400 141576.3004 166483.1928 141961.0851 182826.3776 136315.7242 285936.1677 249315.1388 270649.7717 224387.4346 217094.0910 422517.2087 4081.3341 4423.9617 63424.0712 71563.9922 262790.2021 227883.4113 253281.3230 182384.9899 216307.7119 188331.3029 Cyanocobalamin 147 3185.0850 4521.1015 6157.4733 4577.2129 3619.0936 5172.2784 8872.6054 5601.1846 10531.3858 2963.6846 4420.4005 2682.4755 2630.9262 1583.7445 2086.3966 1409.7028 1680.3516 2341.0719 1749.8845 1201.8336 1788.6582 12474.0705 2685.2184 1829.8776 7914.6796 3126.1974 2019.0291 5017.7675 3251.4492 2381.4395 13969.3093 16528.2922 16114.0406 13258.5970 9001.7917 27786.5119 117.0022 269.6531 1403801.2460 1722709.4950 2375.1049 2893.8291 2022.0145 1689.4022 2013.8181 828.0270 Cyanocobalamin 457 67.4497 329.0357 375.7893 76.1872 87.0727 1015.8376 793.7623 282.4747 285.5591 145.2237 281.9440 71.7956 215.3806 583.4992 219.9635 66.0330 305.5832 69.8925 1064.5949 2434.7687 1006.7080 610.7096 1078.7731 2219.2644 175490.6264 190763.1751 Cysteine 76 13433.7814 11490.2027 24650.7002 24204.1743 13412.9291 4826.5772 27657.9479 16834.8599 18677.0992 32888.6281 59560.3648 95362.3971 6376.3284 43849.8812 9432.5574 19284.7619 8001.5392 21066.7786 7323.7045 34013.6962 37340.8295 39097.9521 34772.4159 24063.5274 41275.9408 33756.5689 172847.8506 28545.8293 60523.9178 18277.2429 57957.0457 73145.5549 42746.5808 49730.0295 84937.4062 86927.2637 234.2235 5691.8200 223256.1641 280166.8609 18126.7132 25199.0348 19994.3556 13033.5417 8146.0621 45991.4957 Cysteine PAR POS 22471.9268 122863.9743 177827.8028 15660.4852 76127.0553 553663.1310 26417.4608 106471.2870 93129.3262 74719.0563 112012.2236 48807.9349 146623.2081 93232.9475 42444.2312 84751.2884 89361.5759 58528.8236 41011.3871 120482.3353 94641.9852 40103.7237 24659.8876 51182.3744 83190.2454 47464.3038 30119.3489 102186.2562 19020.1217 337481.8329 318229.3268 237667.6025 156266.1059 162661.7662 204960.4720 10513.7360 181607.7130 1588856.1940 1928778.4720 368478.5651 65578.5327 64710.4548 40364.7793 185625.2315 80675.7437 Cytidine 112 764505.5962 699167.8457 680849.0997 729576.8142 819778.6585 834634.3613 116598.7981 493397.0404 605779.5603 136630.2524 387683.4404 494387.5828 614620.0602 630941.5587 705551.5008 817776.9176 1006726.0760 979816.9764 788331.6423 981324.5528 845007.9645 1018058.7560 964422.7072 570471.6078 1320822.2260 1246261.3230 846802.5100 907582.3754 1189215.8040 1139610.0460 2081414.4440 2080902.5810 1704970.9110 2142790.3040 1237962.7680 2317280.1890 1152.3081 4799.4678 930008.4476 1179176.6240 675025.5756 881088.4443 824729.6718 893647.7164 Dimethylmalonate 101 81279.8969 42307.2860 836772.2705 452599.6652 443417.8200 283357.5601 33228.3081 70349.0961 1446782.7180 520758.1197 408782.1554 551764.5355 37477.5321 127305.2690 579477.2748 356189.1598 656260.5011 360390.0240 36445.0282 15947.6988 291084.9554 652269.7869 236477.6247 154123.7798 108566.5519 46910.1929 667276.3119 1049467.9100 866085.2245 603599.7556 1771.4851 280.5911 5649.8724 1689.1922 180.0965 2931.2232 553.0254 414.3421 1484.1171 9839.3942 70167.2982 34124.5975 589958.3602 387932.6669 563145.3894 592030.1299 Doxycycline 321 217.9390 630.8190 214.0533 447.6071 905.8433 226.2852 678.7182 450.7891 425.2479 847.8755 223.3520 222.9622 912.3453 447.0774 450.3017 434.5840 634.5368 441.9799 648.9418 445.3417 627.2452 218.0779 223.4937 227.3588 678.2764 462.1499 444.4423 450.0433 445.9943 669.1307 1480.7113 218.1536 439.2575 219.7609 679.6680 223.6611 Ethanolamine 29 19513.5036 19940.1499 19047.2916 17674.2853 18910.9218 15583.3559 14059.5118 15671.9381 11978.5979 13865.1365 14371.8055 14453.9199 22318.8701 20500.6555 19964.3789 21225.0173 19969.0867 4536.0005 10546.7315 9117.5590 6608.8249 5858.0951 7783.0577 8873.4001 12042.2144 13548.1825 11338.4770 11651.2640 11688.4077 17694.2090 6042.7323 5263.0636 4845.3071 4510.7459 4758.7696 3403.8882 554.4477 1500.7846 245.0137 961.1520 13996.0832 14811.5776 12485.3738 13376.7121 15936.0423 14544.6591 Ethanolamine 44 424180.5637 489485.1242 426048.5620 430768.7703 426512.4392 361173.4588 332627.0828 313080.0167 301090.2048 326062.4020 349425.7999 345271.9255 533398.1717 461506.1612 433108.4893 540020.5105 464477.9802 103765.6002 248086.1894 218287.4910 145006.3997 155097.2491 186080.9396 196229.7055 273017.3402 307075.8718 276405.5433 254728.8883 283144.0803 417317.6913 132324.6274 124498.5557 126965.2323 110097.6272 101105.2631 107187.2610 25862.8793 42000.5057 7396.8748 5975.2311 329864.6439 340835.1206 292559.1514 311196.8363 359951.3607 358577.0289 Fasnall 218 783.4927 214.0961 1005.7281 1407.9826 371.9027 1239.6920 1446.7081 642.6004 1022.1802 1201.8290 421.3115 406.3940 626.8468 1281.6564 2181.2852 891.0621 806.4720 1052.8012 649.1245 1287.8837 806.4457 862.6792 806.0109 598.0329 649.9103 980.3004 1281.4165 741.2449 796.3918 619.7055 1768.8997 1695.9852 2016.9395 863.0661 1492.9249 1258.4226 2764.4436 771.0710 877.4494 694.0125 607.6593 628.5565 1415.3648 1988.2433 2207.7172 605.3800 Folic 295 64971.1430 51508.6292 128430.6339 70321.1505 62452.3314 39406.0463 167483.4750 121545.7796 237214.1111 116203.5165 86571.5534 94497.0270 47629.4421 90883.3109 78997.5068 51977.7737 75254.3183 45047.4565 106884.1560 74904.0416 124388.8166 203281.0463 69286.8403 40377.4911 115413.3169 101149.4891 117318.1502 137641.9409 81981.6553 72270.5865 325480.2018 415709.6963 442303.3358 356902.6431 200507.7306 367028.3981 3510.6370 6799.7819 2980053.6680 3048294.2920 67959.6165 50714.1637 67976.1812 46171.7253 42176.7281 58725.3779 Formyl-CoA 428 583.0583 664.0931 1006.9227 704.1612 599.8440 542.5310 2045.0658 1510.3552 4668.0103 2768.3494 1886.7737 2493.9357 966.2428 267.2565 137.3576 264.4177 801.4090 400.6825 721.0180 729.6990 273.2468 641.2472 719.7286 135.4203 533.2108 674.0136 494.6078 914.7056 246.6351 166.8829 945.1174 1100.9514 1217.6943 445.5035 1478.5529 2147.2751 315.5944 240.8797 123.8373 244.6399 922.6537 2929.9394 2176.4728 2850.7120 1160.1195 2116.6951 GABA 87 1094119.6290 1090972.5690 715308.1778 717604.1734 631911.7287 722718.3577 23621442.6500 24825320.0300 11509259.0200 12211629.6300 11861818.3300 12592437.6600 3493472.1650 3875097.5050 1183628.9520 1099570.8430 1530633.1540 1151363.1040 1308166.7650 1654346.1850 1293473.2350 1202611.2500 1083653.8260 883888.4644 2508370.2560 2689531.5360 2295888.7330 2329285.5630 2189407.3100 2394857.1570 4450497.0680 4661075.7780 5672230.7460 5046723.1110 4821028.6910 4855735.3680 4450.8467 6166.3989 2962.5323 5345.2967 2627542.7850 3618782.4210 1983982.4350 2067349.5600 2004584.2520 2205657.6940 Glutamine 130 6219.3477 41070.7673 41154.0664 12101.5953 12516.7329 10327.9322 32808.8946 582.7063 12894.7841 49532.0905 10951.9235 10180.2552 62072.4155 37294.4390 24707.8612 49445.1497 15807.3112 50848.5823 46834.2794 19100.5472 20938.7225 28999.1584 58768.6259 28204.5888 1118.9922 32030.1008 1448.4253 726.4568 21440.3161 21488.9908 3660.3300 2749.6015 15827.1886 3472.7480 21942.3332 6312.0460 740.1797 412.9096 219579.3417 228357.8343 18914.6025 9357.7430 52580.4598 25763.1846 52923.6020 58067.4132 Glutamine 84 4804702.9670 25958236.2300 27800079.9100 8442113.5550 7455459.2200 7686977.4180 21623075.2800 358904.9485 13112706.6700 35409938.3000 9391654.1970 9368484.8180 38177649.7800 23407436.4800 17226445.5800 32937563.2300 18422663.2200 32539550.4200 22199233.7500 14631327.1700 12279307.2900 17670317.5900 34511375.5300 16168112.9600 208265.4529 17584907.3800 210268.3847 188855.7712 16434932.0200 15855392.2000 1645958.2210 1344146.5370 11449597.6800 1679287.0170 16758922.4200 2921458.1440 11165.0196 20071.9995 117370980.9000 130550353.2000 10297350.5000 6808320.4730 33232824.8000 14469009.9200 31850479.0000 36610161.0400 Glycine PAR POS 6244857.5600 6688130.7080 5843472.6670 5459490.3920 5060689.9400 5600412.3360 8496448.1970 7874156.7080 13376618.3700 14197073.4600 15143037.6900 14578068.0200 6120155.2950 6307714.7460 5125111.1570 4972403.3280 5980339.5680 5263412.2740 4445994.1740 5951842.7720 6126499.3250 6064788.2480 6657707.0730 4168769.3300 3968684.1480 4409839.0860 3333803.4370 3173674.0740 3254856.6280 3333321.6480 33423150.8600 36014636.9700 30117608.8800 28944590.1100 30334042.7900 30429341.7000 29046.1032 338356.7121 4314426.8970 6253000.4550 8212251.0250 9852036.0160 6716096.9600 6234658.6730 6234491.7920 6859776.4860 GSH 290 4009476.0810 3979887.9420 4032556.3540 3884649.6590 3999860.6270 4095281.3160 12274926.8200 12391087.6500 8186043.2530 8648825.8530 8411534.6450 8681703.0190 4246489.2260 4251899.8410 3805883.9820 3897505.4920 4496436.0120 3776302.7890 5238933.6860 6551114.2840 6426823.4430 6161052.3830 6033769.5350 3948510.5110 6145439.6450 6685776.8860 6081345.9630 6546989.1020 6181307.6180 6586605.5700 7559229.1980 8246773.0860 8535240.7450 8379557.9340 9035276.1520 9063988.9340 8655.0531 10780.4439 94337.9130 182180.2830 5219409.0020 6305721.0550 7379488.1990 7896819.6160 6989586.6030 7776106.2700 GSH 76 80719184.9800 79018317.3500 76164758.5800 77443707.9500 77372296.3800 77792585.8100 178579884.7000 180460244.5000 133638841.4000 139434557.5000 139927615.3000 142222972.8000 81176259.9600 81546564.0700 72036067.1500 74596668.8600 85047081.8500 74460413.5100 95590413.3400 114123853.2000 111739777.0000 110940326.7000 107527372.2000 76810017.5300 109287834.7000 120193375.7000 109011072.6000 113068380.3000 107416217.1000 116164070.5000 125685049.9000 136795554.7000 137530832.3000 138934307.8000 145119352.8000 142089615.1000 12461.2697 85982.4089 30937.6300 524148.4590 94502941.1000 111951273.9000 120594804.4000 130842188.7000 120729433.5000 131658533.2000 GSK2194069 344 2882888.7210 3625765.9300 438.5489 200.7956 2913793.5130 2648112.8950 5174709.6110 6034982.8120 478.0881 806.4404 3979598.2820 5289767.1470 2155349.0220 1831381.0010 322.3606 201.6113 1913080.3510 1487025.1350 3791271.8840 4343913.8360 319.6031 487.0022 3494204.3530 2947147.9060 2004973.0090 2091928.0610 585.6989 434.8263 2161419.3240 2364155.1750 5796095.6750 6057241.9240 213.8963 208.5296 6111796.3560 7901759.5210 386.5619 317.7812 514.3562 202.9845 2921483.4440 4237480.7530 315.7913 321.3878 4045305.3440 4387400.1360 Guanine 135 1354506.7900 344744.0225 318432.7380 1532341.9490 1422061.1200 1558069.5390 121545.8031 2266908.8450 2067037.9640 170474.8509 2315516.8120 2462033.7540 309542.8318 451546.5267 409840.4264 248816.6775 660551.8244 100878.5841 302226.4827 897572.7561 1056187.6370 633599.7551 521373.0950 477438.6172 962906.5651 104288.8340 991920.8635 756197.6105 115551.0225 186432.6229 1029085.5710 1145479.6340 76059.4175 1040664.4780 63789.5285 1372983.7640 1125.1646 180.7813 5931.6731 16981.5033 1633332.9510 2015841.1310 164945.4289 1559881.2230 277752.6057 236845.7691 Guanosine 152 5729683.2220 6561251.5530 2886785.3280 3853797.1280 3073184.3400 4920236.8420 61965.4930 70518.8466 67549.6313 52133.4364 67341.4671 76752.4335 271693.5062 201853.5933 143939.7322 302417.0224 169129.5626 451555.8378 113105.9924 128346.5231 113117.5633 86359.6232 102811.4146 84534.2845 764172.4732 742079.7343 353225.8681 412631.5161 583527.7340 803512.4973 512849.0006 459592.0424 611176.9639 747009.1794 620808.7491 812105.7054 1452.5172 2490.6929 17222.3711 5334.3674 238917.0644 269669.8069 312172.7159 299892.0219 314256.1197 352510.7798 Histidine 110 POS 4061889.0420 4384111.4740 3740782.3320 5356580.8370 13995271.1200 11721595.1900 12022282.9100 15301014.3400 14566274.1100 11015626.3800 5609171.4420 6466680.0020 4549380.7000 4254581.5840 6483515.2570 6408677.0650 294690.9221 4378065.5170 4170994.5900 4760190.8190 3941821.1760 4590145.8190 6075561.6290 293123.4154 334738.3870 224649.9424 313960.3940 19651.3675 14735.4218 26274868.4000 4371211.3810 4281293.8150 4445862.9330 Histidine 83 216508.1850 187248.9002 293231.4889 242955.7080 160318.4957 231887.1686 653166.0663 580282.3089 592457.1778 1000851.1690 605222.0120 618081.6670 287546.3560 287928.3455 275623.9161 389232.0258 268424.4560 251464.0279 326360.6897 470004.4649 489433.5812 399351.4238 420262.6971 244412.7616 194679.6862 257774.7050 203648.8485 228033.7243 307625.9655 316385.5438 490993.4662 455938.8247 651815.2632 477185.1797 521502.2855 796393.0403 2312.7035 3735.2120 1177514.4920 2698070.5340 277212.0524 328290.9273 323191.7662 285511.7013 274101.4099 303036.2922 Inosine 137 5667876.7970 6061037.2110 3701963.8970 3041520.9780 3403689.6690 3957356.8370 227941.0661 214265.4646 185016.2714 179554.3764 189113.2081 187374.3713 554293.9994 526804.1665 477119.3749 567763.8533 643099.5377 458488.5152 252491.4115 287286.8686 128997.4618 122548.6755 184766.3848 132868.8160 670617.0065 774004.5216 560470.6930 853448.0641 991265.5758 929216.9724 593065.4138 592740.9465 494761.0845 505217.8088 668531.2358 723117.5118 493.1479 434.8235 49994.7513 40142.9775 382036.9814 420648.1685 336187.7393 293860.0291 317882.4306 369862.1763 Isoleucine 69 16151405.9600 17214612.7200 21973151.6900 17026323.7700 17434013.4100 17116144.9100 59780947.1300 57432715.6400 66336627.9400 64073957.7700 63312910.5500 65409296.0200 24545701.1800 26543098.2200 19954196.3300 22196819.9500 25249713.8100 19767633.2700 28209920.0100 34061005.8000 36958023.5400 39937380.3200 35220486.4800 20560507.0200 21039620.3600 23699545.6000 20941942.2300 23487096.1800 19911366.8900 20971034.1600 53626757.3600 54337509.8300 55672562.7500 52191201.3600 49227795.0600 56464721.6000 2459.2942 6389.8500 75446260.7600 81895861.3600 25342899.7600 33538899.5400 25627408.4700 23906301.0800 22907001.5900 29023232.5900 Leucine 86 9616002.0340 7110436.9340 12819974.0800 30587902.1400 12051916.0000 10588870.4300 96897976.5500 94282055.9600 111551263.5000 106982558.6000 40452081.8600 110056928.3000 43090581.4600 47832612.8700 11896610.0400 38431583.1000 11777861.3500 11920357.5800 46647813.7200 17861645.5900 21503174.1900 65894698.2900 58757523.3800 11268426.7300 12507528.7700 39339893.2300 9544242.4740 13135743.6000 10030312.4800 11782237.8200 86763041.5400 87774771.9400 87250491.8900 82719722.5700 76595372.9500 90533461.5400 2389.7728 6302.0502 29615119.7300 31156548.1600 41023901.6700 55264768.9100 40886585.3700 40006344.0800 13668337.5300 44706336.9800 Lysine 84 1763010.3830 1630758.9470 2435838.5890 1741512.5260 1723775.4380 1306056.2070 4218144.3030 4159918.8860 7480499.2570 5471529.8960 5383949.5270 5743535.6330 1225149.0890 1869681.4010 1543024.9980 1171362.6920 1615234.1810 1118088.0220 3314502.1930 3730507.0270 4168710.0520 4896603.3890 3678469.8730 2104715.6040 2394824.1030 2144842.9240 2463372.2890 2854017.4850 2213369.8890 2072100.7770 4172569.4640 4373750.0690 5893934.8480 5367342.9470 3846766.9490 5946009.3030 19366.1203 97627.8486 53324392.3500 81887929.7400 2002391.2020 2375628.7370 2132599.6250 1949615.8900 2213466.7060 2480909.5640 Malonyl-CoA 303 1127938.5910 1087656.8340 38282.6098 37520.4185 930501.3983 991057.6952 1252052.3260 1392495.2810 48322.5728 57668.2176 964821.2981 1058499.5170 212615.3043 232247.7904 12218.0700 9537.9011 64001.0398 33867.4033 1114306.0900 1341110.4330 38795.1883 31033.0169 1248170.5850 712017.2776 981708.2083 1011400.5740 167047.1394 160780.2526 690141.1473 925001.8331 1597676.3130 1727108.0340 75162.3384 87164.0820 1577796.4130 1537174.0650 167.0103 157.5869 126.5396 796.9479 1486486.8670 1788415.8940 54236.5241 58781.5482 1169767.4740 1121580.4920 Malonyl-CoA 428 952678.9242 1005360.3850 33550.5959 35609.1545 770217.4658 899956.4118 1091237.5360 1193203.7380 40247.4458 45703.2047 874846.4947 893112.6070 178904.3631 186580.4353 12116.3156 7360.6780 56235.1305 26143.7983 976741.5890 1160829.5630 37249.9928 27136.2334 1112004.3310 603040.1666 824780.4334 890569.5010 144879.9837 130390.5918 571590.2531 823142.5415 1316428.8980 1374126.7300 68505.0881 76193.4955 1356680.9730 1242776.2720 40.7007 1242372.0560 1641677.5430 43233.6969 49252.5808 1011954.3450 1037601.4140 Methionine 104 23326270.8500 24995389.9100 27870175.4700 23669672.3300 22244048.6900 23717459.7900 66438280.0800 62938600.0400 79355850.5200 76599072.2500 77925963.9600 75364133.4300 28201831.5100 31029080.0700 21962730.4500 22563730.6700 27630347.7600 22188219.3900 30431767.8700 35699554.9900 38711153.0000 41909201.5200 36157641.4800 20485166.5800 23320868.4800 24362567.6100 23614122.3500 24666156.9800 21353332.2700 21732295.2700 41193365.0200 44635699.3600 49341845.9800 47774138.8400 42593862.9300 50794423.3100 4585.6884 31879.6509 79125340.6100 85240119.3000 23986844.4700 30102283.6300 24805347.0200 24539867.7000 24272968.9600 28339376.8600 Methionine 61 10545863.8200 10460035.4200 12253920.3500 10145141.1400 9693887.5760 9866061.8600 29092590.5500 28595614.6100 36211134.3600 33320977.6600 34003410.2300 35881557.8500 11888600.2100 13584305.7500 9460659.9090 9875677.4510 11872183.0200 9289888.9460 12638371.8900 15183957.4100 16807214.7900 17762197.5100 15000976.6800 8861716.2640 9560027.3600 10343870.4100 9791617.0940 10470875.1600 9410488.3990 9269888.5870 17137315.2700 18928178.5400 21437069.7600 20711170.1200 17697971.1400 21863386.1300 654.7604 10151.3631 35189653.4700 40070688.9900 9795887.1950 12242037.4300 10184481.2900 10306877.0600 9771939.8430 11426527.3700 Methotrexate 134 299.1116 161.4039 199.4950 187.0786 166.6693 165.3901 327.7924 147.3829 300.0861 321.7658 456.4416 311.8163 298.4295 Methotrexate 308 333.6194 352.0844 654.8403 570.8208 492.5663 1046.0167 1549.3790 452.3599 1514.4150 165.8376 1161.2468 715.4516 809.6018 636.4873 811.4821 1308.5395 807.6412 447.1627 1150.7095 521.3529 650.6168 822.8321 989.5609 640.6977 987.7090 1078.3675 496.9154 997.3819 502.5961 1696.4108 678.9016 541.4545 1085.3483 1136.9563 333.4928 953.2123 1107.5689 810.8002 1307.8707 1281.4701 1084.0788 449.9185 509.7577 651.0192 330.1547 1324.6460 Methylcobalamin 147 426.3120 498.6535 937.1281 1427.3576 1144.3965 622.9039 1139.4253 933.5044 1094.3078 831.5753 679.6663 861.1180 406.1109 302.5656 347.4582 264.0572 531.4401 425.8330 657.6707 528.3988 729.1070 978.7181 499.0058 226.7527 994.7037 231.0916 559.6393 550.3032 292.5371 395.4649 958.9018 1340.8637 573.3749 920.9733 497.2632 995.7756 85.9920 172.0141 669.7476 675.3913 767.2439 1035.5615 1009.6594 779.0488 319.9291 584.6167 Methylcobalamin 636 Myristoyl-CoA 428 10508.9276 5628.7011 28512.0760 36260.0409 11764.7197 12702.8072 18126.0715 21661.4151 29749.8724 33928.8640 21631.4179 19762.4502 5621.6576 5725.0225 6942.0031 6884.0795 9608.5729 3660.6230 2790.3843 3663.7661 62306.2009 39436.6254 4442.4010 3325.0492 6768.2997 5498.7615 18922.7841 18946.4815 5630.4741 8119.0272 12166.7902 9528.5466 36689.1205 62238.4266 17949.6269 25087.7382 110.5800 449.4910 113.1112 8696.0935 11368.8114 17189.5982 35729.4791 13910.0913 10911.5829 NAD+ 428 17460331.9000 16572721.6800 14227910.9300 14673562.1600 14767999.5100 15639062.8900 27272896.3300 25709493.4500 23796238.6800 26225969.7700 27758250.6600 27552252.6400 6754409.8760 6651162.2460 4408124.3070 4868478.4860 5529780.4720 5016445.9850 12103724.0200 14584399.3300 15646717.1200 14431862.5500 17494200.0000 10410728.3300 14238950.5000 17421167.6900 15801094.6400 15422165.1900 14723885.5400 16174723.7200 29487545.8100 28559347.0900 25180487.1200 24621376.8300 25634158.7200 25364688.4200 1363.7709 2783.7135 1182.8811 19592.8012 25121945.0100 28805045.2400 24617246.6100 26608686.6100 26339029.1100 27587836.8400 NAD+ 524 9933775.4140 9094507.2630 9494181.2200 9399852.8540 9768607.1820 9776549.8110 19482281.3700 19347810.4300 17340731.6700 16403507.0500 20107957.4400 19666750.3500 4818610.3780 4694456.7130 3295539.6410 3398429.7900 4056658.6010 3520808.4910 8271979.2270 9074194.8990 10876828.2400 10267602.2000 10605854.5000 7351971.1130 11330537.8100 12449586.9000 12179418.6800 11029672.6300 10454297.3700 11907872.3100 21067018.2900 22270170.9400 17151690.0300 18356738.8900 17945546.9900 18358581.4400 2308.9644 4913.3400 2657.4755 9105.5649 18367429.7600 20910795.0000 18836281.7100 18991341.4200 17279448.3700 19077389.4800 NADH 348 295446.9203 264391.1678 257324.7559 235849.7871 240310.1495 238945.7181 844018.4637 1104402.5690 956505.0083 699617.1734 579992.2560 726699.8866 225465.8582 289081.3450 265176.4546 271783.3505 321788.1919 195690.9065 294303.5093 307945.0107 244278.0555 249795.0797 224461.4762 134915.2960 701235.7422 594913.4245 602404.4514 657865.4632 447906.5335 456592.5887 1599759.4420 1689921.0170 1074597.0650 1284510.5440 1055455.5340 1325973.1790 749501.8432 904955.7299 560863.1020 496597.7254 497101.2625 567286.7336 NADH 649 729189.0482 630073.2684 638443.6165 577335.3704 650313.6805 587111.2036 1974091.3860 2746672.0810 2365731.4910 1726136.6170 1388672.6260 1908158.9640 571712.6029 723486.8584 705226.8330 670272.5217 804230.2863 464160.4614 762812.2466 758535.1276 620388.7425 622010.7715 555640.4062 297993.7015 1702721.8910 1535419.2480 1466695.4770 1611051.9410 1089553.7950 1136158.0230 3792404.4720 3881187.5660 2528551.4330 2893615.4800 2573371.4850 3233079.9910 335.5477 880.3912 587.2607 1470.2471 1800537.2990 2289056.7390 1257871.1490 1311425.4530 1143899.0770 1409407.0010 Niaciamide 106 277.3444 25947.1901 55392.4976 30911.8771 41274.3963 21457.8222 103121.6713 81968.3270 120804.0883 30195.6980 28530.7468 52674.6456 18414.5974 41597.6504 20599.6619 21325.6796 32756.8290 1782.5936 59622.8384 58745.7883 30570.1951 72431.7335 42283.2613 17951.1034 59787.2746 55541.8730 37300.1564 73564.7183 29889.4874 20943.9080 105402.9791 102039.7974 89627.5246 98745.6461 105641.7961 108485.3882 1733.8280 4613.9498 912857.0736 1074095.0490 30181.9337 19769.3396 19156.5526 30469.9454 24727.4751 14237.7625 Niaciamide 80 3085862.9670 2603660.0480 3531351.8930 2572980.0320 2357373.0540 2023913.1580 6322756.3670 5965092.6410 7010624.2270 3853742.6690 3439269.9280 3800289.0920 1231903.7450 2564785.9460 1643685.4160 1110648.5120 1742641.2670 1070312.3130 4285208.9790 4017242.1040 3446278.5890 4697699.8090 3175098.3550 2253320.2770 3852585.9080 3001941.2370 3055515.7380 3580421.4240 2634259.0810 1997623.1880 7588563.3890 7822448.4290 5919282.4000 5923307.3150 6354327.5520 6931419.6270 37330.5348 39377.8033 50563586.1300 57745110.5100 1501055.4680 2141833.3480 1549162.2900 1796516.3550 1653349.2100 1951765.9550 O-Acetyl-L-carnitine 145 1013538.3410 1095339.3410 1336945.7090 1250689.4930 1290653.9650 1369540.8670 802814.2229 786812.7539 565388.0732 601042.4128 616389.2822 613420.8159 501385.0477 486013.4249 493717.9570 501335.2289 540194.8077 54131.3326 2168097.7290 2761419.1850 1105763.6310 992565.8347 1534242.9890 1036544.6050 814264.5910 888002.3722 871271.4912 807922.0407 839218.7790 1177242.1110 2024893.2450 2081013.5830 1847183.9300 1653534.6820 1849856.5430 1717820.3030 194.3539 294.0089 2970516.5840 3584094.6320 2340784.1900 2325960.3910 2482539.9170 2705397.2130 O-Acetyl-L-carnitine 85 56763587.7100 58662006.0300 72979491.5500 68037953.9800 68371216.9900 74765246.1600 44549848.1700 42763961.5200 30619924.4400 32271968.4600 33581854.9600 34224722.1000 27658679.0600 27737821.3300 27390265.6900 27074256.7100 30701161.3600 3194625.2400 112826586.8000 137768368.1000 60995954.3200 54284131.3400 84729491.7600 55998855.4600 44752525.4500 48228392.0000 45678541.0200 44879868.3200 46913702.3900 60727009.9000 103281737.7000 108926049.5000 96303494.7900 90230030.8600 95440681.2900 90979452.0000 505.7655 2378.9318 963.7296 1733.4962 144640903.8000 169428690.6000 121726459.8000 121244662.2000 125010930.0000 132900262.8000 O-Acyl(17:1)-L-carnitine 85 11253.9861 19707.5040 29428.9878 29767.9087 12435.2986 15640.6979 4670.6407 5851.2085 14339.4841 15025.5868 8045.3936 8501.8033 9448.2164 9431.4855 13499.5483 14815.2558 8913.4603 13520.1224 10335.3193 7969.5062 25558.5740 28721.5313 10904.2509 7458.3880 5708.8494 6189.7459 9691.6138 5634.3446 9817.1394 6449.3900 7106.8247 7108.1796 10304.1491 5437.1254 3720.4517 9987.0354 1140.1385 744.2581 1138.1535 833.4096 4308.7143 6835.6973 14263.7556 18475.8152 5924.1956 7049.2066 O-Butyryl-L-carnitine 85 785403.3911 870293.3432 7493098.4210 6482020.0470 568578.3074 548063.9940 425101.0207 387480.3433 4015686.6720 4092072.3110 273113.1165 270568.9816 352993.4104 351496.5733 477031.8225 422843.3529 214381.6581 184197.8078 8831420.1330 12198921.1000 29268713.3000 26896719.3800 2529823.7780 1344427.5880 153607.8369 124725.6157 2773345.2960 2754106.4380 69189.5397 74048.4042 592935.4599 635430.8860 15440124.4000 14574740.8500 619498.1783 739513.8762 30722.5438 36619.4219 5714.6103 3433.9209 1290326.9380 1450503.3350 14129197.7500 13978434.2900 778671.0547 937009.2892 O-Caproyl-L-carnitine 85 101443.7852 91361.8274 122398.8534 74761.1215 72725.0093 96748.1574 83857.0970 147714.3989 223420.2205 174105.1024 87282.5916 66161.8168 24144.8968 34627.9122 28516.1360 23782.2958 32891.4023 15497.1151 406990.2780 484174.9782 536956.2778 530115.9386 367203.4565 215556.4792 71663.3887 115562.3302 149622.5593 81205.5860 60379.9823 95251.8349 243643.2606 474877.1549 572931.9147 526622.3728 401762.4591 402594.2297 343.3887 1071.0566 6169.0302 7203.6224 221243.7232 238190.5706 193425.8526 326091.6078 216335.4775 280129.7000 O-Capryl-L-carnitine 85 23819.3018 29973.4062 35916.5442 33474.3823 11786.3559 24518.6603 13800.1276 21948.5696 19465.6855 24847.8861 12207.1638 12454.9656 10020.2478 18536.8792 19753.3160 19604.1012 13034.2204 23590.7865 31781.0001 27920.2103 52890.2178 72592.1724 21825.0514 15622.3926 15131.8749 21980.8049 26084.3054 33859.0672 14360.4347 16029.1048 33843.5669 12624.4070 37238.5108 28822.5708 13703.3101 11845.1871 2512.3699 2734.6245 7226.3427 14323.1046 22161.8994 18772.8185 44727.5811 44317.7118 23951.0784 30821.8884 O-Caprylyl-L-carnitine 85 36217.3600 38558.6012 78240.0710 53322.7380 51239.8710 50298.9819 58447.1070 30113.9875 60308.5715 40737.8924 45419.4447 40913.5970 34778.1359 16136.9485 43267.3474 72727.6815 21842.6455 48033.5275 82728.5041 38231.6256 61679.4633 112677.0170 70841.8880 29995.3035 28779.0962 56072.4565 40764.7435 52846.5087 78217.4860 46048.9065 62290.6165 63524.1500 111667.0375 62639.7315 42264.4105 29225.7454 25781.2390 24928.9188 118712.7915 118698.7380 52701.5385 36644.0749 51250.8973 92052.8405 64680.4335 85308.9820 O-Enanthyl-L-carnitine 85 154006.0653 127052.6260 324509.9659 455654.2057 61785.3242 149606.5991 111927.5145 80205.3404 134195.7035 192712.1705 95421.3239 76450.1917 387064.6018 119955.4525 93337.1901 116057.4734 238025.5456 125130.3439 158879.7293 64486.6487 71207.7890 89668.0297 226011.3667 63467.2775 36618.7360 93012.2524 79163.6570 163969.2823 226576.0848 73836.3657 94813.5880 170096.3463 427539.6329 147538.3251 135051.1257 95290.2148 280536.7730 275054.0345 3849.0033 5870.8525 405957.1386 46159.9893 93574.7023 131383.3450 24612.3943 120543.9346 O-Erucioyl-L-carnitine 85 58375.8919 85567.1562 74331.8252 78670.2590 64071.5089 67485.6401 59679.6144 66620.3414 104338.1851 92508.9587 59519.3543 58411.7605 52715.9423 57231.4478 57987.8069 55171.3967 65658.5411 54112.3575 69394.5213 79596.8193 85138.4330 97608.8172 77104.5787 53759.8766 90766.2369 84073.4543 182189.8851 188381.0243 119293.9140 112222.2712 82005.5695 73876.3460 97077.1557 111329.5289 80386.6760 75016.4292 534.2769 484.7843 584.4541 1104.9922 44843.8901 55645.0221 40952.2941 52680.8725 49393.5064 57074.2219 O-Formyl-L-carnitine 145 8755.3363 10951.7436 11499.6294 9868.6912 11659.2526 11049.1398 28137.2613 33126.7259 42472.9965 39269.5689 46193.0196 44233.2248 14407.2374 14897.0704 13071.5351 11332.7551 16250.6873 12178.8787 13394.2139 17284.8327 17879.5261 20447.4192 17157.2933 10132.6314 14611.2987 11101.4267 10370.0426 11666.5253 10662.9156 13042.0992 20302.9993 23622.5951 25164.6094 23194.8131 21860.5162 25449.7091 1415.9690 822.7418 53698.4448 60233.2801 714.8436 3778.0270 1384.1443 3552.2438 4313.7513 6862.4928 O-Lauroleoyl-L-carnitine 85 8991.4937 9812.0827 20210.5913 16764.6850 12440.7120 8508.9269 5310.4157 6870.5240 9789.1924 7162.1296 5547.6247 5300.0972 4723.7829 8806.9562 7974.5912 4087.7714 7461.3669 2139.5349 13446.0507 11960.4232 49417.8557 44494.0771 17712.6846 10556.0719 5461.1638 8614.2617 16686.7038 7624.0653 2481.9172 7780.1468 12187.6324 6635.9079 12126.8533 13193.0142 11815.6005 4091.8773 1449.6196 1989.7643 3225.5541 2429.6015 13061.6708 8257.9028 23383.2678 31602.6986 11774.3551 10246.0438 O-Lauroyl-L-carnitine 85 15974.2035 16445.3184 91748.1450 75704.8446 17652.8826 20532.1083 1690.7917 3809.5112 10671.6462 13493.9824 3389.2601 5795.7615 7580.0738 10586.3057 8395.1078 10841.3005 9361.2212 9182.2251 11405.7204 13181.3539 169110.6345 188627.0210 11801.6872 11167.0449 10066.6914 7419.9097 17502.4582 12435.3665 8433.3357 10189.5392 8890.6641 8159.8209 30665.4163 31804.0067 10681.3025 9492.2956 1936.0041 1734.4072 880.7939 1876.4023 7522.2408 10750.6853 86997.2440 86000.7382 11691.9566 12283.1364 O-Margaroyl-L-carnitine 85 45885.1380 42290.2414 52192.9730 56388.6202 44289.7149 40882.3775 14783.7861 8031.2087 32618.5380 15350.7056 9176.0421 10958.6681 47001.0953 32162.5948 43828.1263 2219.9245 44135.6657 26756.9893 18713.0307 32011.7657 42723.8686 45535.5213 9740.7594 20501.3053 22706.5411 15887.9722 29305.8958 15026.4803 3183.3981 22130.7689 16552.9609 12969.5626 12756.3559 13837.8014 6854.8992 6963.2805 1054.4733 463.4887 1311.5557 492.0838 8024.1350 5871.2471 23223.3996 18409.2884 13150.6423 9391.1267 O-Myristoleoyl-L-carnitine 85 62790.8017 88580.4899 125735.9638 144783.8322 69377.7365 80056.5109 25140.2458 23571.1725 19375.6441 19659.7201 15161.0522 9968.8947 20486.4089 22421.3291 21377.6514 39505.9279 25109.4461 45120.5592 43202.5458 40583.0576 318689.5677 277335.9999 37862.5561 24980.6951 28891.0704 32008.6520 44620.5103 25744.9915 32552.8428 28946.5106 26384.2391 21581.1588 23534.6774 29858.3938 13963.3540 20163.3901 1486.3499 256.7760 4089.5094 5283.3033 16855.0298 18593.4040 116228.7780 117241.3341 33109.9223 52235.7723 O-Myristoyl-L-carnitine 85 87947.3331 81115.9240 341682.2711 321629.0431 91477.8338 95755.2775 13110.8069 15750.7527 208903.5801 273995.7665 10655.1909 17060.9266 68769.3853 71255.4983 68475.9285 64093.0023 59590.0381 55474.5225 49160.7190 61094.1673 1358966.7780 1092130.3300 51682.2829 44313.5507 30724.1494 33164.0194 53381.1837 51678.1613 41862.6100 52307.7700 38821.7540 31720.3226 74959.5773 69183.0268 31742.7620 40098.7316 1622.1171 1129.1110 2028.9334 2342.3740 12579.6408 14037.9573 173870.7339 203620.7686 15120.7135 19472.5779 O-Oleoyl-L-carnitine 85 458154.6350 525753.0854 992290.9199 956673.5087 412252.8363 404240.6437 24324.1501 5129.5006 161435.1853 187747.1517 10925.6431 15606.6904 172355.6912 173869.6892 152136.1174 172528.0754 189711.5166 160647.8781 575587.8566 686955.3259 1475448.3340 1315385.2140 310925.4244 227893.9482 61384.4161 58113.6383 87038.3787 78120.0546 61056.1895 65813.2209 26957.6057 38407.3126 52516.9416 58781.4523 28966.6781 41140.1690 514.5647 718.2248 1063.2697 1161.4366 42775.9159 44264.3908 251665.8128 289723.9417 39244.4075 52042.5308 O-Palmitoleoyl-L-carnitine 85 80439.7036 86745.4584 225901.6381 186411.4351 78003.6536 67558.5609 4143.3141 5212.1721 58684.8906 62023.3254 10787.1416 6297.5561 38086.8610 37759.6707 37348.2235 34200.4908 37473.9591 33459.6909 91164.1940 125775.7993 899165.1948 778733.4204 59562.4350 41795.8628 7372.4236 15539.1097 19382.0359 16720.5385 20369.0165 15080.8248 15689.1404 10248.3880 34890.8903 37316.0879 12166.3052 14216.0367 1105.4567 538.8786 1026.9477 725.9721 5203.5180 6311.4656 73496.8479 78987.5619 16389.2848 12456.6264 O-Palmitoyl-L-carnitine 85 371998.9589 419203.3408 868475.1103 879657.2735 381439.3513 313224.0655 29300.1640 25734.7762 611152.4579 682061.0895 27145.3782 19805.9037 243951.5526 253350.7850 262360.4951 267427.0655 247272.4018 240084.7551 247869.6016 255088.3057 2026769.5970 1820522.2350 191311.8271 144021.8035 86958.0884 108096.9292 158564.4127 135084.3554 124285.0983 106201.4444 69259.1143 72833.0742 110295.6841 112458.8881 64256.3467 61428.1854 743.2386 1337.4232 1336.0417 1408.9701 31132.6496 25509.0950 152264.0744 153237.0805 9562.0770 27039.2926 O-Paullinoyl-L-carnitine 85 62199.5357 80908.2281 60263.1940 82409.0386 76877.7131 94259.8904 11219.5366 13503.6894 19212.1208 19449.4734 14934.9986 12565.2748 42256.9577 35603.5311 36554.3895 20689.2212 58174.1560 47249.8118 86352.4780 98847.3215 121955.4563 107262.3582 27265.8821 50098.5872 19292.9214 17074.8049 24508.5628 29875.5017 17473.4750 16172.8833 32527.9203 42671.0944 37503.9232 47061.2621 32985.2263 41034.8013 317.1096 495.4920 559.5024 756.5240 15290.6775 26602.7408 16930.1371 20955.3822 21972.4985 22982.0554 O-Pelargonyl-L-carnitine 85 3879.8380 5577.2189 6341.1778 6829.2052 4026.1116 7788.1725 4809.0850 4446.4298 4815.5796 4951.3141 6079.2723 3385.7268 6411.8091 6249.3292 8348.9634 3888.8958 11483.1782 18248.7120 15542.4158 18395.8736 7026.8572 7433.3111 9197.9801 13006.6451 4795.6728 9187.6272 5713.8446 12753.2255 14746.3615 1986.6477 14511.5920 14404.2988 9788.7475 9203.9885 10010.0036 17136.1611 2668.1663 1487.9090 8523.9125 16198.5601 14982.8635 11369.3511 9692.0780 11804.6647 8934.0127 14941.2263 O-Pentadecyloyl-L-carnitine 85 23516.7520 24034.1157 41570.2838 38897.6335 21677.5532 25546.2852 13858.5316 5949.2983 30614.5848 26238.6844 14246.1726 11637.4340 26727.2902 20792.8275 24184.1273 27929.1874 30726.1430 32931.0011 18695.9112 14928.0947 38280.8458 32928.0590 12999.7148 10080.3209 16200.6460 15138.3864 20724.8827 25849.8634 20874.3787 19358.0612 16802.1872 15669.4705 32890.1962 21657.2992 16424.6906 15628.7718 910.2063 1568.9623 543.1757 868.6093 12786.7142 11439.0989 31643.0414 25558.4215 13206.9450 10473.5825 O-Propionyl-L-carnitine 85 23238128.1800 24648285.4000 15592306.1500 14175732.8100 15456119.0700 15181195.5700 10559372.8200 10046211.5900 2552644.7080 2532306.6120 3884768.5270 3915628.6500 1248014.2890 1226515.0480 534136.7729 448808.7791 606114.9796 481124.3512 23081216.3400 28872357.7500 6703514.4410 6439128.8000 13270907.5700 7743415.5040 13367624.1500 15452051.0500 6418389.4020 6087987.6130 5846737.0970 6980262.0320 25283409.3500 26586601.6900 13158229.2700 12468017.8100 18505593.5300 17800432.4700 2101.6468 2430.9282 5941.3518 2948.7456 12188966.4800 14409013.7600 7172794.5980 7284744.5500 8309255.9220 10024228.0500 Ornithine 70 1534751.0580 1548553.6890 2139768.2290 1385767.5330 1388831.1270 1087683.5990 4158368.7350 4075975.1680 5276432.7790 4155935.3870 3761190.8710 4212658.4940 1031246.2870 1551163.7730 1180431.7330 901116.8985 1262015.9990 876606.2251 2016641.2330 2235872.2180 2628025.4670 3437332.8950 2208330.1470 1328832.0210 2675638.6960 2605366.7720 2474678.5330 2860547.2390 2246671.6560 2058095.2620 10067083.5600 12137026.2300 11432811.8000 10995676.1600 8235642.6980 12083882.4400 14995.3852 12025.2686 13863.6646 38140.7540 3284531.9000 4373462.5060 2574579.3810 2484160.6040 2719351.0740 3005942.0630 O-Stearoyl-L-carnitine 85 211371.3008 195123.0878 322228.7130 317509.1686 211295.2378 168990.8275 29890.6849 16371.9852 79090.1336 78461.7085 8492.7007 14333.0763 219071.3512 225637.6763 198276.7828 162864.7307 230703.0428 174973.2813 220089.8538 303418.2813 346329.7050 330949.4992 183519.8580 154598.8305 142695.8043 153336.7679 203108.5743 171106.4625 159755.5313 141976.6674 71819.5574 68148.5741 36399.4354 76661.5895 59173.4860 61170.3395 704.4458 825.9970 607.9106 419.0469 23881.3522 24425.4341 52059.5638 57090.6497 26193.9243 30730.2000 O-Tridecyloyl-L-carnitine 85 11585.9965 12563.0083 21273.8933 18773.4275 11164.8589 13675.6068 15438.3761 12850.1781 7765.0853 8738.7666 9740.9194 10387.9054 7990.5251 15443.3118 14485.8893 12102.1403 9995.9260 8240.2691 11531.7163 7544.0329 12422.5755 12921.6517 9083.3309 8200.7292 10016.9692 8584.2745 11529.2151 10937.0741 8689.6365 8183.9778 23449.8422 16375.7536 22042.5476 21869.7484 15504.9196 18812.7386 1198.2942 1352.1254 868.0911 1280.6737 10009.8222 12275.9501 29785.7433 21953.7070 12533.0483 7956.9420 O-Undecyloyl-L-carnitine 85 4565.8158 6866.2955 5349.5039 12789.9696 7680.4350 7208.9683 7037.8678 7403.9100 9237.8999 6989.2166 22892.7581 11068.4712 11188.2015 6328.1682 7662.1668 4712.3538 11174.5272 7143.1464 5575.6665 6554.5433 5103.9042 5275.9606 3569.1417 5757.3334 7908.5953 4805.0344 5614.9337 7955.9591 7705.7028 3456.6953 12836.2586 9844.2195 18038.4020 13917.3049 15437.7825 14110.1784 1669.9729 1101.8232 1489.2990 3492.5999 9633.8314 10286.1940 5908.8061 10084.0729 9016.0044 12876.3215 O-Valeryl-L-carnitine 85 18026883.1000 18981000.8400 11633715.3300 10704475.9500 9309680.7350 10039598.5900 1552399.8250 1335446.5940 1372915.8120 1378859.5580 1072997.3420 889849.6347 3005948.4720 2627250.8220 1778238.6820 1755361.5650 2026470.9840 1547575.6080 35690020.2300 46697977.6000 11175190.7200 11024490.8700 8931658.2610 4930872.5300 2421950.2440 2663308.0010 1871629.3930 2016437.0890 2217235.4550 1866446.5430 2691137.2880 2715184.0430 3869082.2690 3001546.2320 3377987.7360 3418428.9440 1406427.1330 1530669.8900 50176.2384 47851.9057 12367369.9200 12568116.0000 4929017.2440 5488608.3550 6812898.6780 8415640.1530 pABA 120 22425.4189 30172.7941 17591.2651 21276.6101 18317.7831 13669.1876 75065.6298 86005.6673 33162.1473 25204.5991 66639.8801 86190.6771 9718.4747 17329.8541 9158.0056 10202.8599 9624.3816 17081.3277 10036.3339 10047.9306 8662.1008 12635.3086 4604.8906 7024.6961 7426.1532 7351.1774 20107.7438 13974.4609 10726.5432 6191.6778 5306.1725 13084.5698 13482.2240 4053.4678 9028.2101 11221.2738 4776.5334 4241.7995 70465.8013 63621.8034 9110.3361 2926.6774 7290.4817 4355.6942 4548.2028 4520.3315 Pantothenic 202 2738604.5900 3267680.8330 3279324.4650 2821927.8620 2773365.6610 2873508.2050 3107820.9660 3042691.4450 3706752.9800 3480599.4250 2917834.9670 3071373.3810 1572396.4180 1615211.8280 1383588.3170 1400691.1320 1558763.6770 1299347.2890 3981788.6720 5298832.1320 3743541.4340 3451995.3530 3770608.9450 2416063.7850 2532842.9350 2849534.3510 2276357.5860 2485624.1890 2398538.2360 2287313.8430 8165908.0500 8149336.2810 9327853.9560 8526511.3230 8894258.7790 8389207.7350 234796.7038 234111.3098 11944238.9100 12900277.3600 3312277.7440 3927602.8440 3528024.6070 3401450.9090 3022167.9180 3411233.9730 Penicillin G 289 POS 6387280.6540 5321873.7080 12800776.6800 6543221.6320 6343960.6680 3681319.7110 17654766.9200 14214104.7500 25976124.9000 10973005.9000 7907122.1900 10202438.4500 4176787.8400 10893488.8300 8327854.6850 5142710.9720 7917107.7070 4001584.5500 11231368.7900 7923149.6170 11228937.2300 16030573.9600 7383964.2620 4491886.5870 12818016.1600 10702711.2900 11894586.0500 14981810.2400 9597057.0990 6658959.6560 30302737.5600 33197467.5900 36458015.9400 33080345.8500 23975575.6800 31953651.2500 1325.1352 4777.3599 2902.3334 4355.5263 6067308.5540 5409322.1950 7171820.6950 4212366.1380 4292843.6060 5764646.1800 Proline 70 30204404.7100 32030286.2400 27167835.2100 27052733.2400 25977229.6000 25359198.5600 49554335.7900 50352577.4400 44549872.8800 46319375.4000 44419996.0500 44364543.7900 11162509.9100 10297574.9100 6582491.0170 7718179.1080 8356825.5400 6929842.0590 18713540.8000 21808196.0500 21589723.2500 21167452.5100 20409733.4100 12577216.9000 18416186.8300 20748941.8200 15590020.9600 15516708.6300 12872405.5200 14343876.0600 44854458.6000 46451124.6800 36822114.1700 36942997.7900 35438981.1100 37926679.0500 1069.7044 2744.3556 15850586.4000 14639935.3700 38087824.3300 47309282.7100 30713617.6000 30067121.2200 27982999.8100 29546809.4300 Puro Heavy 121 3630.4358 3767.4325 2547.4236 3935.7518 3553.7154 2781.1957 8381.8535 6344.3594 6125.7747 3267.1356 4436.2551 5571.7393 4446.1326 7275.1971 3645.2714 5748.3125 4769.3268 1204.2902 1586.5099 1797.5714 1210.1777 989.4780 2599.7770 1726.5557 3693.3930 2749.1806 2959.2057 3094.3917 1141.7265 2790.2604 1064.9803 1037.2323 1006.5953 3703.9811 1338.2047 2225.4245 503.4506 1151.9878 858.6534 2040.1816 1199.1057 2550.5779 3885.1800 1782.3671 1759.5608 2950.9025 Pyridoxine 134 2401841.2000 2339267.9000 2700727.1930 1807411.1620 2177753.5000 1409781.9010 3460018.6870 4316721.7450 4128118.9750 2745758.1550 2321859.7660 2671648.0200 1126625.8000 1852051.7000 1671830.9000 1109606.5000 1560626.0000 1139841.7000 1917953.5000 1736404.2000 2382546.6000 2703121.9540 1575102.2000 931873.3000 2820218.0140 2459666.0140 2290723.3630 3249135.3260 2029016.9110 1829296.4850 5687203.7870 6830237.1940 6193869.7530 5547600.4160 5156186.6780 5820357.7280 887.2000 37520795.0700 38728836.0900 1985535.0000 2621235.2400 1950424.2100 2136566.2000 1613618.7000 2341049.0000 Pyridoxine 152 2473631.4750 2286380.2490 3679352.2600 2043164.7070 2314983.2050 1888293.1000 4357368.3960 4029518.0770 6270092.9070 3329787.3340 3596598.7830 3070228.4370 1823578.0000 2663315.8060 1728310.6110 1538610.1000 1796128.6450 1176484.0000 2244020.8200 2001781.6370 2856436.1490 4067157.0890 1975783.1480 1256821.8080 3768551.0200 3060269.2930 2744623.3610 3251316.4950 2464241.2650 2284669.2500 6776173.0860 7353720.7050 7773927.8670 6759668.6190 5246928.3330 6819315.6070 10298.3000 15436.5000 47460748.3900 48458696.2700 2048009.8130 2908855.5470 2350291.8550 2026833.0130 2177293.2000 2315401.5510 Pyroglutamic 84 81629682.7100 73496419.3100 103538883.8000 82510848.9800 92555085.4300 76768369.1700 158363809.4000 164669315.1000 208614410.5000 153690984.9000 150465423.5000 158578960.4000 53841130.0500 86976274.4500 71951307.0800 55746310.8900 81832928.8900 51422278.4200 137564152.9000 137102886.1000 151674795.3000 190942841.2000 137473374.6000 83677565.7800 134461533.8000 122887217.9000 156177891.2000 161844711.2000 123060315.9000 121815093.6000 240891953.5000 256724199.1000 269687073.1000 272043087.2000 232199728.9000 268851043.3000 25239.6662 50887170.3400 55007051.5400 107429600.5000 126185682.4000 107181197.7000 111460046.5000 98170361.3600 110774772.0000 Rotenone 213 2596.6320 917.3060 726.1335 3770.7225 1452.2148 1688.0738 2443.9445 1914.0431 720.4126 2619.9423 601.0000 1234.4011 2464.8487 1402.6489 1345.7982 1319.0575 1393.2036 970.0906 1429.6501 2683.8349 934.2976 2149.4886 2048.7662 2620.4433 801.6625 1781.3031 2108.0432 1950.8749 4520.3841 2383.3184 1849.3230 2058.1518 3141.0806 1928.4873 1950.7769 2052.2405 1399.7347 2297.0807 860.8656 2238.0224 820.4214 2044.2849 1696.3126 1732.2332 2092.7250 2155.8974 Sarcosine 30 7252.5185 3601.2396 13900.0754 3273.6717 4732.7986 981.0777 15233.0715 4388.5166 19315.9145 6476.9378 9264.8553 8258.4611 14612.7344 15172.2893 17222.2163 17082.5147 19223.2961 3621.9722 6879.3284 5999.9651 17502.3339 19352.4233 6291.9390 16828.9126 11628.2296 19127.6863 16795.1237 18020.5775 15933.0872 19229.1929 70598.3543 83133.7088 67769.5432 50651.1636 69383.3905 61925.2734 3603.9260 7051.6124 8283.3208 16382.2145 14465.2929 13054.3216 1128.8079 13463.2367 18673.4986 10783.9050 Sarcosine 44 87543.3738 91811.8640 86042.9226 89480.1136 170184.1869 155433.8501 295325.1219 264998.6396 254301.9521 281101.7549 269732.8227 279366.9764 191169.3416 196348.4532 175805.3936 165687.5258 196988.1280 83386.1342 256612.6063 322619.4356 241629.0842 331136.8741 288193.4901 204360.1160 243637.7687 266090.2999 222731.3634 227216.4994 234715.7948 208135.3796 2828058.7920 3067640.9540 2485354.2050 2220752.8460 2536011.0590 2452662.5860 6879.9562 43833.5726 18284.6764 77218.8870 221493.3004 302257.6910 152359.4010 155134.6320 153554.8345 156474.8092 Serine 60 5178941.2050 5399998.8130 4895772.2580 4259230.2440 3915024.2340 3863735.4420 8560275.9870 8340429.5970 13319300.5100 12922632.2700 12550374.4100 12522136.2400 10549774.2000 11198621.7800 8183703.9740 8096686.3020 8635264.5710 8074407.2080 3734112.6220 4622702.9290 6093152.7830 7010734.1100 5545928.8750 3883820.4550 1527348.4780 1514905.7820 1760347.7480 1876096.0240 1774299.6830 1694469.0900 8428764.6280 9263332.8340 11732963.9300 11667491.6300 10248722.1200 11129648.4300 5024.3102 12421.0352 16439825.4100 25407762.5400 2324913.8580 2646352.9460 2922967.4460 2950812.1230 3039298.7560 3301135.6980 Thiamine 122 2544646.5220 2624266.9940 2845063.3020 1981419.9270 2211722.8410 2105755.8610 4327212.7350 3856027.9590 4700185.3140 2992624.0040 3246672.5660 3512136.3910 3458835.3620 4100653.9400 2873653.2480 2647193.2110 3379377.9230 2518184.0220 4226048.7750 4755379.3570 3261225.3790 4409235.0830 1782715.3400 1878693.1790 7490036.9400 8457509.6980 7353758.2320 7646247.0110 6610110.8580 7160755.4900 16643295.9400 17711491.0700 14789754.5900 12396644.5200 11618271.1400 13517091.3900 771.7373 4432.5283 33026964.5200 34484237.9400 2820411.4800 3319157.2210 2572094.5940 2072105.1350 2698947.0220 3051575.0930 Threonine 102 1801978.7490 2059347.6090 2033392.2940 1965252.1410 1586903.0270 1820380.4780 3521154.2540 3328838.7920 5074909.8200 4876578.8020 4893301.7920 4797813.6860 3339397.1790 3585052.8560 2826093.8280 2876552.3140 2996356.4490 2499670.0980 2319235.6530 2668334.7020 2883039.5420 3392411.1580 2507602.7030 2026309.0300 2165525.7320 2110519.2460 1961013.2820 2267828.3690 2142310.3400 1947050.9780 4821717.8000 5556454.3060 5687363.1880 5707620.1980 5636906.9020 5525648.5300 229954.6029 236608.3365 31483211.4200 35009825.5700 1900720.7830 2158361.8000 2598644.8460 2056903.8310 2193045.2300 2255475.5460 Threonine 74 POS 3014258.4960 3096792.5930 3472234.3210 2975729.8210 2795647.4370 2586835.8070 6069699.8440 5898218.8110 8816782.6810 8011578.7570 8320911.4380 8234946.4150 5805538.4700 5782314.6460 4405868.6710 4492854.2420 4981351.1190 4404809.4540 3603969.3120 4065822.5560 5070751.5750 5618968.0960 4130570.6670 2881880.5970 3422497.1690 3386828.5590 3156439.3330 3441185.7150 3276458.2400 3049534.9230 8525805.5980 9001053.3780 9712164.8650 10179039.3200 8970284.1210 9753964.5250 14376.6088 37384.3237 54088084.9600 62041010.6700 3134631.6160 3582738.7160 3471874.7710 3301415.0620 3116532.3240 3476923.2800 Thymidine 127 28245.1055 25445.4288 30493.6284 23109.5197 26113.1330 22283.0866 10320.7873 8877.9326 5385.8873 5597.2379 6727.6586 6636.4058 10278.5293 11123.9503 7541.3017 7941.7057 10683.9481 10880.3580 16758.4576 18276.0862 15449.5983 17715.8631 23737.8926 10856.3332 25175.3730 15748.6425 16214.3195 22284.2074 21462.9761 15482.1918 28644.8189 28816.3219 36039.2981 35288.4284 24793.6941 28747.1086 3976.2040 2877.6184 645889.4294 799280.1781 12698.0045 12504.7186 10469.1925 10288.7738 11678.6070 10535.6322 Thymine 84 34290.6435 29165.0048 25256.7218 10380.6616 26584.0649 24331.2723 20411.2728 31092.8896 20202.1899 11373.6694 30551.8460 19508.1586 15986.7709 32626.1145 13948.5523 23730.8412 11045.2485 8467.5052 33594.6378 16343.3715 11948.4896 21673.2810 14255.1893 27293.5084 29464.3925 18983.3063 13015.9715 36246.7533 32356.9336 28513.9939 11287.6357 10746.9367 19266.8825 15858.9766 22600.1003 35182.0732 39509.4972 26558.6734 177062.7690 183061.0767 12722.7276 16899.5285 6287.5889 18594.8347 13441.7565 14725.4969 Tryptophan 118 2556348.7500 2522835.4570 3269912.5280 2578011.2620 2617068.7680 2600239.7730 8065458.7290 7379458.2750 11913304.6700 10659130.4400 10965353.9000 11228097.1900 3671739.7880 4083011.3460 3037022.9470 2967089.1830 3697465.3700 2793338.4290 3637957.9660 4549228.1580 4979103.6990 5225174.1740 4294523.3370 2600270.0950 2629802.6470 2696755.2290 2736227.3710 2927975.3790 2637494.9580 2685412.8900 5179998.5840 5307779.8680 6416620.5390 6044327.8300 5338241.9320 6431222.5170 118.8570 514.8077 14289475.6300 15597600.9900 185405.9670 259009.2586 799477.4356 763613.3452 803304.8383 874604.7967 Tryptophan 146 7821682.9590 7697595.4080 9426429.4810 8013190.3680 7632070.5390 7800400.6700 24661769.7700 21873699.6700 35536822.0600 32448286.4600 33368967.3100 33650885.7500 11123919.7800 11737305.7600 8649243.6640 8976256.6850 11082419.2500 8227768.5920 11221250.0000 14020297.5100 14765956.6600 15206056.4000 13158084.8700 7762972.2020 8067888.4830 7691696.8330 8136923.5450 8607698.5920 8091876.8800 7964215.7300 15872816.0200 16482400.9100 19045171.3200 18571544.3500 15970298.3300 20038140.4100 1223.3252 8688.4639 42501188.6900 44582329.5100 526890.8436 760445.9336 2269301.4150 2240594.4210 2333872.1710 2778271.7620 TVB-2640 386 358.5050 159.8209 TVB-2640 412 850.5579 196.1782 193.3924 403.7643 201.6049 188.6850 323.8189 322.6459 424.9869 482.7829 198.2885 188.5408 326.6494 789.1569 324.9653 354.6090 313.7494 207.7152 483.3634 528.5358 517.6145 384.5490 311.0296 322.6184 327.1864 162.7575 615.5693 215.8721 329.2537 479.4673 654.5091 156.1832 495.4666 488.2775 394.4892 422.8550 974.0895 647.8680 568.8757 200.2446 TVB-3166 116 4840.5901 6391.1631 2643.0651 3368.3269 4429.5701 2851.6887 3339.5451 3956.7213 3539.7883 4753.6533 4011.5103 3241.9322 3810.4427 3479.1228 12877.1799 8225.5095 4793.1502 1643.0117 1991.5389 4358.8719 4188.3152 9325.1295 3607.0637 3409.5037 5113.6699 3764.3936 8992.9981 7713.3646 9727.5575 5117.9054 9346.5802 2010.2582 10644.4622 3741.4198 6923.0282 3908.5862 4638.8341 2457.6435 577.1512 659.9414 4223.1470 5724.1712 11826.6944 4191.6148 6948.8643 3958.2325 TVB-3166 342 202.5239 203.2237 324.5422 187.8295 403.8483 188.9096 775.8054 322.4293 827.4126 812.7455 330.6138 603.4860 1581.5548 488.2818 191.4905 388.9011 215.9916 162.6646 202.1582 408.1173 1007.8827 378.8416 392.7605 164.1418 378.0778 1016.6335 319.0960 416.9388 312.6955 217.2818 162.2904 190.0307 806.2240 Tyrosine 123 16313651.8800 14982437.6000 11762872.1200 15577779.0500 14330033.0000 14594355.6600 45435905.6700 44188120.7000 42744598.9100 49971931.5300 55679961.5600 60242520.7300 23218032.9500 19457513.9100 15984106.6500 20441134.7900 18387326.5000 18563690.5200 23139964.4000 28934672.7300 29558654.6900 31316412.9300 24998620.1900 16644921.2000 16861583.2800 18834470.6000 17910588.7700 17238351.4300 14186174.8700 17629997.4800 25362371.8600 31581988.3700 28388177.5100 30153107.7700 31332284.2000 30964357.1300 1718.8947 5786.4815 69397542.0400 77267716.2600 16477771.5400 21994845.4600 17499485.7000 17051482.5500 18457284.8400 21005247.9400 Tyrosine 136 18232328.5200 19060032.3500 14948603.5300 18455410.0900 17669411.0700 18565661.2700 54206984.6700 51261567.8800 48859436.6800 60902684.5500 65964577.8200 68620989.1000 27165749.8800 24419338.4600 18965146.3200 22234839.6100 21562816.9900 23039242.1700 28125532.6300 33627249.6000 37738499.1100 35510926.3100 28385862.8100 20326662.9200 19517216.4600 21422261.0400 22713807.3700 21097593.3100 17537135.2200 21595118.4800 33921513.0900 37008213.8200 35538085.8100 37349460.8300 36035112.6200 36844592.5600 5130.3450 7989.3320 83153131.8200 92905896.9200 18868294.3500 27474938.7100 22877048.8600 21550340.0300 21478186.8300 26024181.6100 Uracil 70 211859.2230 681179.1825 1229195.9090 235650.4296 1027754.6390 380923.0580 773824.5195 767464.9804 972862.3920 970897.1745 953603.1270 1136410.8570 393113.3963 516495.3175 326739.5045 441448.3795 306783.0610 237093.8035 600696.9155 716560.5182 579647.3030 1080832.5700 768113.8755 1000070.0230 655796.9415 507840.3010 807632.7400 870797.2145 862207.9825 986395.1555 497297.2340 452440.7670 666833.7959 393006.8035 535504.6530 572866.1465 742396.8615 474277.4680 869198.8180 153820.3585 397155.9616 580093.0753 330055.5160 590671.3315 637746.9975 582246.7480 Urea 44 3309831.6190 2657428.9760 2330988.1250 1914533.8570 1975521.3600 2637842.3920 3775795.8480 3154905.1610 4763518.1310 2965991.2730 2792174.0770 2779876.4330 1412816.1800 1708384.0840 1234533.5950 1335171.3440 2255870.6010 1596589.2860 2102030.9120 3268738.4740 2231777.5750 3483614.5530 2339385.1740 2287546.1190 2754899.5460 2601826.6180 3279801.8810 2912482.2140 2535708.5630 2202714.3870 14665415.1000 15015288.2200 15546172.6000 12827371.5100 11449993.6400 14817268.5100 168816.2539 206290.2163 28497.1634 61580.5456 1517972.9490 1077898.4780 2132331.9500 1198892.1350 1140492.2760 1690504.6530 Valine 55 1675357.9040 1708310.3610 2302049.4680 1897567.7620 1756344.3990 1744916.8510 5069235.3100 4817260.9900 7603258.2770 6951809.2030 7424761.5070 7351686.2670 3224183.5050 3461186.5220 2536190.9190 2721585.7980 3251190.6500 2446481.5600 3192195.1910 3928026.6040 4235435.3330 4789064.8920 3880828.1040 2447848.7320 2198625.8940 2224941.7570 2410488.8000 2569040.2720 2207106.1600 2232642.6130 3321851.4500 3654034.7260 4880111.8810 4521723.5480 3823140.1110 4598690.5220 1507.3471 1131.4471 30820708.4800 32838280.9000 2047636.8270 2503734.5830 2501106.6810 2263050.8720 2382014.6840 2853001.4630 Valine 72 5971779.1050 5953517.4590 7654863.4600 6470098.2120 6146298.4870 5894823.8160 17119525.9000 15270953.8700 23262367.3500 22056934.7000 23593026.3200 23301194.1600 10267086.9100 10844360.1300 7334248.9860 8098033.5770 9145247.1530 7298313.2290 10309063.4700 12226817.3800 12813498.4700 14511228.2800 12491318.9100 7658713.4060 7160497.7400 6763534.9220 7589593.5540 7892893.3990 6858540.9220 6732047.4180 11300628.4200 11671843.8500 14593014.6600 14371911.8600 12694548.4400 14753070.2100 5216.4326 4552.9029 81300897.6100 79454814.3700 6970340.8300 8930825.1590 8111003.9160 7898242.9140 8009435.0380 8545099.5500 VY-3-135 355 2216.7356 3260.6525 3245.5637 2969.1989 1592.2081 2776.5217 574.6254 2206.2840 5803.8061 996.7245 1118.5921 390.1426 1570.4283 4114.6353 982.3863 1167.9125 3192.9515 647.1029 637.5405 800.2621 1552.2431 215.0018 593.1136 1186.1633 1048.0898 1142.9798 3663.0862 2223.7077 1520.1107 1132.9170 690.6836 1133.3922 608.3381 2300.1979 1339.2464 794.3481 196.2213 639.2835 3321.2863 1572.8273 2618.2643 556.5680 833.9838 1005.7524 VY-3-135 412 87538.7910 84771.9690 107225.0439 112385.6727 113448.1704 53138.4723 24560.5342 22895.9869 94833.8904 78746.8965 53758.1411 21551.4570 88492.0544 105256.2914 115226.6147 115585.6664 95529.1008 14886.1304 32977.6850 27352.9885 17857.1398 28262.1644 18853.4808 16807.5440 26009.7261 50721.1994 110406.6846 86605.1599 39270.9241 43609.8805 54833.9288 25785.3542 24426.8884 65270.4761 78873.2914 11138.1797 1959.2939 4156.3916 1949.0569 2558.4418 67845.3267 14985.8039 59069.6547 52912.6278 36881.8050 53731.9622 VY-7-137 233 324.0463 486.7048 1444.1109 874.2297 1412.5242 573.2750 607.9398 401.7071 428.9302 650.6775 210.2249 513.9321 836.0504 600.7423 163.2011 653.5958 509.6736 380.3784 727.3794 428.3626 404.9288 768.3694 805.7718 332.2372 608.3280 642.8729 1328.9377 484.5663 803.5169 378.4355 403.6646 331.8963 428.8839 807.5404 1126.9101 1198.3837 591.2164 591.7736 376.0637 577.5238 848.9173 976.1433 605.2288 494.5688 1207.8787 VY-7-137 508 39254.4531 46194.4361 51489.6370 49966.6135 55774.1289 41081.4806 20132.6061 19061.0125 18650.6615 19080.9441 12726.3234 12827.3938 77753.0327 86431.8084 92147.4283 66038.7032 89134.5252 73046.2358 19900.8152 31521.3248 31587.8470 37276.3379 29149.1607 23306.4437 63600.5138 63424.0600 83803.0155 93198.3801 75863.3903 70685.5544 35465.8661 43089.1508 53081.2094 64652.1264 40251.1269 44520.7086 2759.7920 3794.6077 1451.1706 1637.3881 15765.1917 12989.5969 11109.9125 14618.9291 11361.4264 18521.3276 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 4-Hydroxyproline 68 5810 C01157 6.23 Acetyl-CoA 303 444493 C00024 5.57 Acetyl-CoA 428 444493 C00024 5.57 Adenine 119 190 C00147 3.37 Adenosylcobalamin 147 70678541 C00194 5.04 Adenosylcobalamin 341 70678541 C00194 4.99 ADP 136 6022 C00008 7.37 ADP 97 6022 C00008 7.37 Alanine 30 5950 C00041 6.31 Alanine 44 5950 C00041 6.33 Alanine PAR POS 5950 C00041 6.34 Asparagine 87 6267 C00152 6.72 ATP 136 5957 C00002 8.15 ATP 232 5957 C00002 8.15 Beta-Alanine 30 239 C00099 6.7 Biotin 227 171548 C00120 2.83 Carnitine 102 10917 C00318 5.41 Carnitine 85 10917 C00318 5.41 Cerulenin 207 5282054 C12058 1.56 Cerulenin 89 5282054 C12058 1.56 Choline 60 305 C00114 10.18 Citraconic 113 643798 C02226 2.78 Citrulline 113 9750 C00327 7.06 Citrulline 70 9750 C00327 7.06 Cyanocobalamin 147 5311498 C02823 4.33 Cyanocobalamin 457 5311498 C02823 4.38 Cysteine 76 5862 C00097 6.18 Cysteine PAR POS 5862 C00097 6.19 Cytidine 112 6175 C00475 4.81 Dimethylmalonate 101 7943 1.59 Doxycycline 321 54671203 C06973 2.72 Ethanolamine 29 700 C00189 11.79 Ethanolamine 44 700 C00189 11.79 Fasnall 218 16230362 1.74 Folic 295 135398658 C00504 7.78 Formyl-CoA 428 3082032 C00798 6.25 GABA 87 119 C00334 6.72 Glutamine 130 5961 C00064 6.58 Glutamine 84 5961 C00064 6.58 Glycine PAR POS 750 C00037 6.93 GSH 290 124886 C00051 6.15 GSH 76 124886 C00051 6.15 GSK2194069 344 67376285 1.57 Guanine 135 135398634 C00242 4.99 Guanosine 152 135398635 C00387 5.31 Histidine 110 POS 6274 C00135 8.36 Histidine 83 6274 C00135 8.39 Inosine 137 135398641 C00294 4.32 Isoleucine 69 6306 C00407 4.4 Leucine 86 6106 C00123 4.33 Lysine 84 5962 C00047 12.34 Malonyl-CoA 303 644066 C00083 7.96 Malonyl-CoA 428 644066 C00083 7.96 Methionine 104 6137 C00073 4.61 Methionine 61 6137 C00073 4.61 Methotrexate 134 126941 C01937 4.78 Methotrexate 308 126941 C01937 4.86 Methylcobalamin 147 123134034 C06410 9.13 Methylcobalamin 636 123134034 C06410 Myristoyl-CoA 428 11966124 C02593 2.82 NAD+ 428 5892 C00006 6.1 NAD+ 524 5892 C00006 6.1 NADH 348 439153 C00004 5.95 NADH 649 439153 C00004 5.95 Niaciamide 106 936 C00153 2.78 Niaciamide 80 936 C00153 2.78 O-Acetyl-L-carnitine 145 7045767 C02571 4.13 O-Acetyl-L-carnitine 85 7045767 C02571 4.13 O-Acyl(17:1)-L-carnitine 85 1.58 O-Butyryl-L-carnitine 85 213144 C02862 2.98 O-Caproyl-L-carnitine 85 3246938 3.41 O-Capryl-L-carnitine 85 11953821 C03299 1.6 O-Caprylyl-L-carnitine 85 11953814 C02838 1.63 O-Enanthyl-L-carnitine 85 129661765 2.2 O-Erucioyl-L-carnitine 85 6441570 1.55 O-Formyl-L-carnitine 145 4.72 O-Lauroleoyl-L-carnitine 85 88861956 1.62 O-Lauroyl-L-carnitine 85 168381 1.62 O-Margaroyl-L-carnitine 85 168310572 1.55 O-Myristoleoyl-L-carnitine 85 129691961 1.62 O-Myristoyl-L-carnitine 85 53477791 1.6 O-Oleoyl-L-carnitine 85 46907933 1.55 O-Palmitoleoyl-L-carnitine 85 156908005 1.58 O-Palmitoyl-L-carnitine 85 11953816 C02990 1.58 O-Paullinoyl-L-carnitine 85 71464507 1.56 O-Pelargonyl-L-carnitine 85 145722200 1.61 O-Pentadecyloyl-L-carnitine 85 88333694 1.6 O-Propionyl-L-carnitine 85 188824 3.48 Ornithine 70 6262 C00077 11.7 O-Stearoyl-L-carnitine 85 52922056 1.55 O-Tridecyloyl-L-carnitine 85 3072472 1.62 O-Undecyloyl-L-carnitine 85 129884376 1.5 O-Valeryl-L-carnitine 85 16226475 2.79 pABA 120 978 C00568 3.82 Pantothenic 202 6613 C00864 2.79 Penicillin G 289 POS 5904 C05551 2.78 Proline 70 145742 C00148 5.19 Puro Heavy 121 439530 C01610 1.44 Pyridoxine 134 1054 C00314 2.8 Pyridoxine 152 1054 C00314 2.8 Pyroglutamic 84 7405 C01879 3.61 Rotenone 213 6758 C07593 1.55 Sarcosine 30 1088 C00213 5.9 Sarcosine 44 1088 C00213 5.91 Serine 60 5951 C00065 7 Thiamine 122 1130 C00378 10.35 Threonine 102 6288 C00188 6.18 Threonine 74 POS 6288 C00188 6.17 Thymidine 127 5789 C00214 2.78 Thymine 84 1135 C00178 2.77 Tryptophan 118 6305 C00078 4.72 Tryptophan 146 6305 C00078 4.72 TVB-2640 386 66548316 1.39 TVB-2640 412 66548316 1.48 TVB-3166 116 72947731 1.59 TVB-3166 342 72947731 1.59 Tyrosine 123 6057 C00082 5.51 Tyrosine 136 6057 C00082 5.51 Uracil 70 1174 C00106 2.71 Urea 44 1176 C00086 4.1 Valine 55 6287 C00183 5.01 Valine 72 6287 C00183 5.01 VY-3-135 355 1.56 VY-3-135 412 1.55 VY-7-137 233 1.58 VY-7-137 508 1.55 METABOLITES_END #END