#METABOLOMICS WORKBENCH dmukha_20240821_165513 DATATRACK_ID:5143 STUDY_ID:ST003433 ANALYSIS_ID:AN005640 PROJECT_ID:PR001941 VERSION 1 CREATED_ON 08-26-2024 #PROJECT PR:PROJECT_TITLE The shutdown of NADH oxidation via Respiratory Complex I mimics fatty acid PR:PROJECT_TITLE biosynthesis inhibition PR:PROJECT_TYPE LC-MS Quantitative Analysis PR:PROJECT_SUMMARY Proliferating cancer cells actively utilize anabolic processes for biomass PR:PROJECT_SUMMARY production, including de novo biosynthesis of amino acids, nucleotides, and PR:PROJECT_SUMMARY fatty acids. The key enzyme of the fatty acid biosynthesis pathway, fatty acid PR:PROJECT_SUMMARY synthase (FASN), is widely recognized as a promising therapeutic target in PR:PROJECT_SUMMARY cancer and other health conditions. Here, we establish a metabolic signature of PR:PROJECT_SUMMARY FASN inhibition using a panel of pharmacological inhibitors (GSK2194069, PR:PROJECT_SUMMARY TVB-2640, TVB-3166, C75, cerulenin, and Fasnall). We find that the activity of PR:PROJECT_SUMMARY some commonly used FASN inhibitors is inconsistent with the metabolic signature PR:PROJECT_SUMMARY of FASN inhibition (accumulation of malonate, succinate, malonyl coenzyme A, PR:PROJECT_SUMMARY succinyl coenzyme A, and other metabolic perturbations). Moreover, we show that PR:PROJECT_SUMMARY one of these putative FASN inhibitors, Fasnall, is a respiratory Complex I PR:PROJECT_SUMMARY inhibitor that mimics FASN inhibition through NADH accumulation and consequent PR:PROJECT_SUMMARY depletion of the tricarboxylic acid cycle metabolites. We demonstrate that PR:PROJECT_SUMMARY Fasnall impairs tumor growth in several oxidative phosphorylation-dependent PR:PROJECT_SUMMARY cancer models, including combination therapy-resistant melanoma patient-derived PR:PROJECT_SUMMARY xenografts. Fasnall administration does not reproduce neurological side effects PR:PROJECT_SUMMARY in mice reported for other Complex I inhibitors. Our results have significant PR:PROJECT_SUMMARY implications for understanding the FASN role in human health and disease and PR:PROJECT_SUMMARY provide evidence of therapeutic potential for Complex I inhibitors with fast PR:PROJECT_SUMMARY systemic clearance. Our findings also highlight the continuing need for PR:PROJECT_SUMMARY validation of small molecule inhibitors to distinguish high-quality chemical PR:PROJECT_SUMMARY probes and to expand the understanding of their application. PR:INSTITUTE Wistar Institute PR:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer PR:DEPARTMENT Center PR:LABORATORY Schug's Lab PR:LAST_NAME Mukha PR:FIRST_NAME Dzmitry PR:ADDRESS 3601 Spruce St., Philadelphia, Pennsylvania 19104, USA PR:EMAIL dmukha@wistar.org PR:PHONE +12154956903 PR:FUNDING_SOURCE This work was supported by grants from the National Institutes of Health (NIH) PR:FUNDING_SOURCE National Cancer Institute (NCI) DP2 CA249950-01 (Z.T.S.), NIH NCI P01 CA114046 PR:FUNDING_SOURCE (Z.T.S.), Melanoma Research Foundation 717173 (Z.T.S.), and Susan G. Komen PR:FUNDING_SOURCE CCR19608782 (Z.T.S.). PR:PUBLICATIONS Submission Pending PR:DOI http://dx.doi.org/10.21228/M8TM76 PR:CONTRIBUTORS Dzmitry Mukha, Jena Dessain, Seamus OâConnor, Katherine Pniewski, Fabrizio PR:CONTRIBUTORS Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug #STUDY ST:STUDY_TITLE Intracellular and medium metabolomics of BT-474 cells treated with ST:STUDY_TITLE dimethylmalonate, Fasnall, and GSK2194069 ST:STUDY_SUMMARY BT-474 human breast cancer cells were treated with dimethylmalonate, Fasnall, ST:STUDY_SUMMARY and GSK2194069 for 24 h. ST:INSTITUTE Wistar Institute ST:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer ST:DEPARTMENT Center ST:LABORATORY Schug's Lab ST:LAST_NAME Mukha ST:FIRST_NAME Dzmitry ST:ADDRESS 3601 Spruce St, Philadelphia, PA 19104, USA ST:EMAIL dmukha@wistar.org ST:PHONE +12154956903 ST:SUBMIT_DATE 2024-08-21 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 60 SU:GENDER Female SU:CELL_STRAIN_DETAILS BT-474, breast cancer cell line #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 10 Fasnall 1 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM DMM 0 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 18 Fasnall 1 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM DMM 0 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 26 Fasnall 1 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM DMM 0 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 33 Fasnall 1 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM GSK 1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 36 Fasnall 1 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM GSK 1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 39 Fasnall 1 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM GSK 1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 14 Fasnall 1 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM DMM 5 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 22 Fasnall 1 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM DMM 5 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 30 Fasnall 1 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM DMM 5 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 12 Fasnall 40 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM DMM 0 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 20 Fasnall 40 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM DMM 0 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 28 Fasnall 40 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM DMM 0 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 35 Fasnall 40 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM GSK 1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 38 Fasnall 40 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM GSK 1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 41 Fasnall 40 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM GSK 1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 16 Fasnall 40 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM DMM 5 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 24 Fasnall 40 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM DMM 5 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 32 Fasnall 40 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM DMM 5 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 13 Fasnall 0 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 0 uM DMM 5 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 21 Fasnall 0 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 0 uM DMM 5 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 29 Fasnall 0 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 0 uM DMM 5 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 11 Fasnall 5 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM DMM 0 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 19 Fasnall 5 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM DMM 0 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 27 Fasnall 5 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM DMM 0 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 34 Fasnall 5 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM GSK 1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 37 Fasnall 5 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM GSK 1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 40 Fasnall 5 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM GSK 1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 15 Fasnall 5 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM DMM 5 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 23 Fasnall 5 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM DMM 5 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 31 Fasnall 5 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM DMM 5 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 09 Fasnall 0 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 0 uM DMM 0 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 17 Fasnall 0 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 0 uM DMM 0 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 25 Fasnall 0 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 0 uM DMM 0 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Blank.mzML SUBJECT_SAMPLE_FACTORS - 43 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 03 RPMI bottle Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-RPMI bottle.mzML SUBJECT_SAMPLE_FACTORS - 04 RPMI bottle D2O Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-RPMI bottle D2O.mzML SUBJECT_SAMPLE_FACTORS - 05 RPMI bottle Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-RPMI bottle (2).mzML SUBJECT_SAMPLE_FACTORS - 06 RPMI bottle D2O Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-RPMI bottle D2O (2).mzML SUBJECT_SAMPLE_FACTORS - 07 RPMI bottle Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-RPMI bottle (3).mzML SUBJECT_SAMPLE_FACTORS - 08 RPMI bottle D2O Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-RPMI bottle D2O (3).mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-DMEM_F12.mzML SUBJECT_SAMPLE_FACTORS - 42 DMEM/F12 Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-DMEM_F12 (2).mzML #COLLECTION CO:COLLECTION_SUMMARY For intracellular metabolite samples, the medium was aspirated, and cells were CO:COLLECTION_SUMMARY washed with PBS volume matching the volume of the medium. Metabolites were CO:COLLECTION_SUMMARY extracted with ice-cold 80% methanol. The volume of the solvent was 500 µl per CO:COLLECTION_SUMMARY 6-cm Petri dish (scaled according to the ratio of surface areas for other cell CO:COLLECTION_SUMMARY containers). After adding the methanol solution, cells were scraped from the CO:COLLECTION_SUMMARY plates, and all the content was transferred to Eppendorf tubes. CO:COLLECTION_PROTOCOL_FILENAME DM_metabolomics_samples.txt CO:SAMPLE_TYPE Breast cancer cells CO:COLLECTION_METHOD 80% methanol extraction CO:STORAGE_CONDITIONS -80â CO:COLLECTION_VIALS 1.5 ml plastic centrifuge tubes CO:STORAGE_VIALS 1.5 ml plastic centrifuge tubes #TREATMENT TR:TREATMENT_SUMMARY Cells were grown in RPMI-1640 supplemented with 10% dialyzed FBS and treated TR:TREATMENT_SUMMARY with various concentrations of dimethylmalonate (DMM) for 24 h. TR:TREATMENT_COMPOUND Dimethylmalonate (DMM), Fasnall, 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 4â SP:EXTRACTION_METHOD 80% methanol SP:EXTRACT_ENRICHMENT None SP:EXTRACT_CLEANUP None SP:EXTRACT_STORAGE -80â SP:SAMPLE_RESUSPENSION None SP:SAMPLE_DERIVATIZATION None SP:SAMPLE_SPIKING None SP:SUBCELLULAR_LOCATION Intracellular metabolites and medium metabolites #CHROMATOGRAPHY CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:COLUMN_PRESSURE 900-3000 psi CH:COLUMN_TEMPERATURE 40 CH:FLOW_GRADIENT 0-12.5 min, 80-30% B; 12.5-15 min, 30% B; 15-15.2 min, 30-80% B; 15.2-22.5 min, CH:FLOW_GRADIENT 80% B CH:FLOW_RATE 0-20 min, 0.2 ml/min; 20-21 min 0.2-0.3 ml/min; 21-22 min, 0.3 ml/min; 22-22.1 CH:FLOW_RATE min, 0.2 ml/min; 22.1-22.5 min, 0.2 ml/min CH:INJECTION_TEMPERATURE 4 CH:SAMPLE_INJECTION 1-5 ul CH:SOLVENT_A 100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate CH:SOLVENT_B 100% Acetonitrile CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:LABORATORY_NAME Schug's Lab AN:ANALYSIS_TYPE MS AN:ACQUISITION_DATE 05/06/2023 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 10 Fasnall 1 uM DMM 0 mM cells 18 Fasnall 1 uM DMM 0 mM cells 26 Fasnall 1 uM DMM 0 mM cells 33 Fasnall 1 uM GSK 1 uM cells 36 Fasnall 1 uM GSK 1 uM cells 39 Fasnall 1 uM GSK 1 uM cells 14 Fasnall 1 uM DMM 5 mM cells 22 Fasnall 1 uM DMM 5 mM cells 30 Fasnall 1 uM DMM 5 mM cells 12 Fasnall 40 uM DMM 0 mM cells 20 Fasnall 40 uM DMM 0 mM cells 28 Fasnall 40 uM DMM 0 mM cells 35 Fasnall 40 uM GSK 1 uM cells 38 Fasnall 40 uM GSK 1 uM cells 41 Fasnall 40 uM GSK 1 uM cells 16 Fasnall 40 uM DMM 5 mM cells 24 Fasnall 40 uM DMM 5 mM cells 32 Fasnall 40 uM DMM 5 mM cells 13 Fasnall 0 uM DMM 5 mM cells 21 Fasnall 0 uM DMM 5 mM cells 29 Fasnall 0 uM DMM 5 mM cells 11 Fasnall 5 uM DMM 0 mM cells 19 Fasnall 5 uM DMM 0 mM cells 27 Fasnall 5 uM DMM 0 mM cells 34 Fasnall 5 uM GSK 1 uM cells 37 Fasnall 5 uM GSK 1 uM cells 40 Fasnall 5 uM GSK 1 uM cells 15 Fasnall 5 uM DMM 5 mM cells 23 Fasnall 5 uM DMM 5 mM cells 31 Fasnall 5 uM DMM 5 mM cells 09 Fasnall 0 uM DMM 0 mM cells 17 Fasnall 0 uM DMM 0 mM cells 25 Fasnall 0 uM DMM 0 mM cells 01 Blank 43 Blank 03 RPMI bottle 04 RPMI bottle D2O 05 RPMI bottle 06 RPMI bottle D2O 07 RPMI bottle 08 RPMI bottle D2O 02 DMEM/F12 42 DMEM/F12 Factors Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Acetylcholine 87 1247924.7220 551285.4227 1146680.8740 405580.4572 853070.8521 855236.8176 3254971.9000 990111.4767 2490688.6440 668513.1318 829393.0505 550608.8902 572345.5862 617203.5620 564378.9342 751624.0847 888685.7935 514139.0820 170932.3249 423529.5659 1105727.3900 1435486.8440 1615821.9460 1413858.8410 698186.0713 1421053.9100 918375.7694 2950424.6080 2690112.4330 4338058.2150 163152.6746 117210.8618 143235.3578 10233.4647 10304.0328 10678.7383 4614.6453 6173.3817 8324.2526 6038.0674 10097.1120 19172.7146 13838.7556 Acetyl-CoA 303 2655953.0390 3131317.9500 2720831.7390 3443065.9320 2801681.3410 3499170.9200 4561238.7300 2817775.1880 3565274.7930 3066621.1940 3174067.0000 2695689.5410 3010173.7020 2463209.0380 2308222.6270 2479500.7110 2200790.4140 1514405.5980 2768314.4500 2110691.5580 1995238.5990 3457912.2640 3884688.0440 4162512.7830 2948107.8580 3695256.5190 3186883.3370 5301783.2640 5911228.0080 5307151.0470 3324699.9390 3410771.7440 3687596.5040 62.3260 760.2552 137.5338 67.0701 73.0450 867.1630 Acetyl-CoA 428 391084.4570 410780.0831 373530.5033 503006.8850 408298.6478 490157.9726 619129.6170 380318.1274 500043.8104 432363.6965 411041.9303 346040.6351 398984.7007 358181.8352 294042.2902 373866.0007 289334.6468 204776.4787 402842.4341 309466.6596 289989.8145 491187.4249 568626.3192 525807.3077 432176.6749 509740.3017 433075.3792 723055.5011 788163.4887 694339.4333 476490.1654 468688.0738 510306.6959 64.5429 1009.5063 Adenine 119 160666.6471 120138.4958 130846.9183 337398.4239 111092.4454 119163.7513 299614.9041 130870.4181 201403.8923 583615.0202 685755.8576 453748.8456 705297.4069 924238.7435 725277.4373 532488.0256 656056.5783 334653.0240 207718.4741 168780.3930 220980.7520 267545.1518 313014.1290 356316.1505 191533.6905 237321.3025 422967.9590 364213.5817 706126.1880 440890.6721 115835.9662 136828.0355 171024.5438 4919.6160 16392.6430 13421.2679 7228.1235 10715.9755 10954.6245 9155.2403 10929.1925 10477.5872 71255.4989 Adenosylcobalamin 147 9632.9268 9355.3859 9989.5544 8197.2620 6086.2654 7932.0881 1208.3833 9726.2346 2622.6048 7505.4250 5363.0078 8505.3449 7876.3668 7868.8316 4944.4679 3537.1548 1116.1427 3459.0295 10019.6556 9643.9837 5783.7290 13772.3038 9628.8758 10757.2261 6830.8587 6600.2584 8325.6599 1994.5583 4149.8596 2545.4019 11832.8942 8798.2536 10641.1881 287.9339 104.8377 577.9180 343.2561 238.6791 506.2449 187.9534 324.2624 451.1412 521.8006 Adenosylcobalamin 341 302.2841 301.2668 499.9447 440.6298 195.8883 277.1557 65.8839 242.6488 146.3026 677.9478 346.6790 420.4636 920.6722 570.0620 76.8118 79.1724 432.9217 436.4386 247.4713 753.8052 583.0200 421.1811 566.8408 934.6153 361.7098 79.3126 1183.9262 464.3159 74.4547 ADP 136 23938345.0200 31103457.5100 29559108.3300 38303660.8000 28032791.1700 28504527.6000 23078872.9500 32648592.5500 23761234.7400 19334870.8500 19993276.7800 19850785.9600 23339047.8700 20442930.5100 19191009.0200 17362179.4400 12654650.5500 7853455.9180 29202503.0500 31516287.9100 24867995.9500 25971867.0400 27072373.7100 24721901.2900 21734692.9200 25794563.2300 26098858.5200 26711715.2400 23742961.5200 18518060.4100 28827482.1900 30380759.0800 26956726.8900 4694.8316 75413.4439 12921.8490 8662.7651 7024.4190 8674.1994 5120.5858 12538.6160 8951.7499 117208.4410 ADP 97 1056616.4100 1224506.9850 1176737.2180 1565536.3890 1095460.4180 1099027.3460 845648.4465 1301683.0110 940725.1152 789959.4209 835708.4125 758736.6059 870777.6116 758779.6919 673767.8746 642642.9893 410936.8294 322048.9989 1149986.0650 1208167.0100 950612.7781 1035698.1370 1060720.4270 982272.9132 876470.0466 1030702.1070 963005.7601 965088.3166 858904.1435 761984.0220 1165818.7980 1209221.5590 1138931.2990 Alanine 30 571160.9470 580739.4858 604301.7150 496890.3802 525434.3231 527569.2667 527076.1121 513869.7557 521044.6525 568361.6770 603820.6641 602474.7086 533501.0069 601803.8906 561758.9131 620186.7827 595071.5701 596150.1313 451737.9603 455150.4705 437368.7764 553609.5153 553678.2690 577335.9533 521802.1953 559287.2973 523894.5179 543786.6923 582074.7607 632947.2645 483178.2556 508850.2306 526184.8522 621.6332 2973.2155 1359.7003 1307.8046 1154.0031 2126.2046 7587.8585 2299.7767 Alanine PAR POS 104920808.1000 113648460.4000 115904429.2000 100886361.7000 101505977.2000 101146557.2000 95643109.2400 96404219.6900 94846900.8200 116211884.4000 118555560.3000 118371325.0000 108146796.9000 114899734.8000 112121325.8000 109590988.7000 98111661.6100 96121961.1200 83371646.4400 82966304.5900 79073413.1400 107833973.8000 111030065.0000 110434414.8000 104276858.3000 114141839.0000 105991731.0000 107364975.7000 110655309.6000 117138590.8000 89136371.1000 87705961.9500 89281302.8500 34889.7011 13929.4343 638607.4736 644325.3049 630171.9559 534149.9432 794365.5979 581272.0248 5530122.8900 4352761.9720 AMP 136 10039098.3600 11220893.8600 12677507.6900 14948959.8800 12744434.3500 9371332.9980 17340598.4900 14767875.7400 12095141.4500 26755730.2100 28942848.2300 23126383.3400 28616424.1300 45987585.2700 36542752.4000 26578348.5700 25895338.8800 23971612.6400 9844363.9290 14502132.5200 20571422.2700 12337355.8100 12486392.1000 10713306.5400 8965776.7710 14123064.6600 8091778.3810 15626349.0600 17708084.0900 24017574.2400 10446831.0300 9420430.8970 10042056.1500 6151.6132 7898.5235 4577.5263 5785.3508 4056.2105 5009.2613 5785.1087 3293.8337 3956.4570 35464.8107 Asparagine 87 7052271.5890 12202449.3300 8423472.5890 9023643.4090 7527419.2530 7550450.5110 16221570.2000 12647756.8400 12935575.0400 17597667.9000 16771775.0500 17419546.0100 15809587.5800 14642176.9900 14425470.2900 16575347.4100 11180650.7100 10035412.0200 14097406.6900 15130698.4800 18485947.0800 10771192.5400 11800756.3500 12089380.3500 10470821.6200 13580225.2700 7661032.9490 15381450.6000 17790912.2500 20668610.7800 12721022.9200 11578566.8800 12672482.4700 545.6892 3052.5104 6209851.3150 6697994.4320 6456722.9580 6360117.2870 6276056.9080 6416024.8090 1000940.0930 884048.6162 ATP 136 101293780.8000 108135238.0000 100469883.3000 101699679.0000 84371723.4400 94266948.0000 50792336.1200 86355092.8900 50555226.9800 23255879.3200 21579585.5200 19656628.7100 25478518.3900 13455535.1600 12604001.6900 14226025.4700 6010284.0800 4845103.4670 108226486.2000 79836830.9300 58508627.5300 81637945.1800 76707424.7000 67352853.2800 67756680.4700 61192128.6100 77569737.3100 60465057.0700 38964215.4600 28944764.2400 94947749.8000 102323924.9000 101019253.8000 3048.1430 136824.2944 3736.7298 3732.7386 3575.7792 5422.3514 4298.0876 8758.3939 6498.4673 209454.3291 ATP 232 3056099.1340 3306446.0080 3063161.2430 2962296.4810 2352311.9400 2727200.3410 1476097.1430 2635437.2460 1524931.4830 596512.0983 633506.2272 557394.2465 700755.1084 356431.3008 355924.7973 403315.5366 152835.4260 133414.8694 3272620.0260 2287455.7860 1787413.3920 2319309.8620 2246210.6160 1957861.6610 1954219.4610 1796644.7190 2311510.6650 1808260.0390 1134079.7130 798033.8046 2809383.2490 3169123.6140 3060150.4220 815.9282 Beta-Alanine 30 139801.1097 107016.2717 134720.4967 104204.6744 124456.0141 145454.6094 103100.8758 137114.8857 131550.8022 76630.2332 71106.3612 71514.0316 70205.5370 72383.0776 70930.8293 72400.4271 67074.0571 61378.0655 95840.7378 115034.2102 114561.2821 143044.9294 124251.3489 127296.0133 118634.9396 114576.0247 132235.8974 108518.2830 97152.4805 96133.1892 55644.8883 50662.5869 56555.3791 621.6332 2973.2155 1359.7003 1307.8046 99.2015 2126.2046 7587.8585 2299.7767 Biotin 209 POS 146755.7145 158264.5368 138623.2690 148035.1818 114383.3957 153876.8830 168269.1149 104196.6756 157956.1750 99573.1537 118578.6351 112226.9742 112388.7771 99137.9008 95896.2306 93158.3939 68706.3087 67669.7196 95495.4707 100097.7178 108124.9371 168907.1071 165586.6894 164192.7232 159453.0202 157472.8892 148252.3189 168305.8054 156979.7483 129168.6767 151088.9357 127741.7774 137453.8434 2305.4709 2473.6944 7057.5307 6347.1219 6137.4672 9933.8794 10157.9276 8702.8946 522.3308 3766.1927 Biotin 227 1801165.7050 1851306.9200 1532135.3820 1945961.5400 1655430.9980 1966481.3910 1991338.1310 1324119.2260 1979255.3890 1390372.4170 1452150.7510 1408939.4510 1418206.8160 1318083.5990 1287645.4870 1196864.0660 856735.5829 881680.0853 1197744.5280 1510296.4760 1470908.6610 1937669.1510 2041568.0000 1981915.9950 1905656.1050 2095664.9950 2005198.9230 2094133.0650 1791250.6960 1689272.4130 2154568.7250 1624314.2280 1787372.9220 38972.1091 35401.7370 221398.9403 93336.5209 136197.9825 211906.4102 109459.4684 200594.3759 5886.6936 8053.5038 Carnitine 102 10552776.0100 13004442.7500 10564253.1500 19182317.5700 16952062.7500 18242661.3200 6242384.2050 7949666.0620 6282565.8410 7434762.8670 7950656.6980 7009468.1990 6164509.3380 11648027.8200 9796542.7230 5598692.2650 10318998.4900 8846031.0540 7594073.7330 5487782.3310 5522257.3040 16150831.3400 12285353.4100 9900503.0850 20433817.8500 17985488.2300 25674347.5200 9030126.1270 4602948.7300 4813101.7660 9794526.0770 9062395.4060 9715986.1890 23147.7282 15473.8263 19810.9079 25075.6021 22525.2506 24248.0491 Carnitine 85 34914317.1700 44948664.8700 36256185.1900 65751979.5800 54915043.1500 59138763.4300 21007645.8200 25793667.4400 22446938.8700 25132769.3000 26550841.4300 22940296.7300 21379500.1400 39640513.7200 33286669.7700 17830304.5600 36154085.6300 29761928.0700 26055364.2300 18835806.6100 19026398.0700 51537997.5600 42065724.5500 32585040.2500 64577369.7000 57688189.5800 83355949.3800 28649387.7900 15943361.9300 17087092.9100 33835963.5400 31116923.9900 32578346.7700 967.5542 1862.7402 129082.1971 114515.3149 119686.1773 130234.5319 128271.0679 136613.6450 2553.0439 2534.0555 Cerulenin 207 77901.7756 54914.1780 55512.1724 40090.9625 48925.6924 61223.9130 46686.6437 63078.1114 34153.6871 36538.1389 63567.1071 54401.0112 47342.9519 55223.2081 66194.7711 56596.8169 48160.2064 55803.4338 74310.6199 86442.8824 69246.8221 44644.0292 33103.4084 94028.2661 51892.1601 54251.9122 58172.6616 68646.1667 30730.0243 81891.1024 47145.8158 62407.2361 66529.2953 191740.4305 171443.5051 27063.9123 16098.0698 15899.5093 19007.1622 14780.2164 31980.4272 540313.9203 486288.6566 Cerulenin 89 489969.7013 253030.3568 330706.0672 194483.5551 283458.7769 565224.3683 267182.5972 481577.1688 229765.0850 255147.4024 542920.8727 461902.1496 464934.8568 530873.2643 468912.3028 513003.1674 282667.6773 560045.3686 610389.0793 743360.2364 697060.5807 371253.2920 223227.1339 660596.2147 371155.0106 380691.9090 555696.1543 463568.0625 255077.8263 689421.3061 277145.5333 540141.9767 532266.8883 1403409.8120 1380670.6430 68271.7647 68508.4493 41302.3043 51568.0309 50499.7142 180044.9909 85093.2259 70135.6398 Choline 60 23523253.1800 17378893.0200 20162082.7400 23499093.1900 25605704.7700 31424478.3400 53956397.6500 26232845.6700 46622220.4200 146551217.4000 137771113.6000 143009761.8000 110766487.5000 140780268.9000 133142965.2000 131369375.5000 125444589.9000 133444417.3000 17954578.8000 24736295.6700 29572525.1300 50598330.4500 53662952.9900 59426698.1400 55337264.9500 71038461.2300 49459394.2300 55573654.4500 82390716.9000 103733280.5000 18504550.0300 17833192.9900 18663557.6200 1711.7584 3847.1903 17836487.9500 17476426.8000 18901934.6600 17126223.2800 17699071.1500 17530386.3400 54175995.9600 50387841.9700 Citraconic 113 199901.3898 158089.8709 216033.3206 167013.3186 193787.2987 174858.5719 159382.8488 143672.1328 124003.3742 197836.9324 178383.2820 180634.5190 169489.0770 180874.5944 216189.2360 190675.8875 146743.0382 178178.0131 186158.1280 184968.5093 158749.8337 188839.4043 155690.2865 309528.1130 170380.1428 169501.2689 221965.4169 152495.1003 142452.8863 204890.0154 165093.5598 191415.5581 155761.9281 18731.1869 16635.5245 113213.5837 61558.3109 95098.5185 72169.3788 58685.6805 95442.4588 13246.2807 11984.9467 Citrulline 113 15961.4119 16513.6735 15333.1822 18555.3244 18089.5516 17477.9302 30709.4116 19652.8727 25497.2381 43244.0157 42758.3727 44936.3084 36869.5128 42238.8046 35112.3073 38425.0312 28351.6718 27070.3774 14045.9205 14821.2921 17239.5414 26836.0000 28428.0341 26383.4062 23213.8073 26844.9886 30173.6375 26235.5436 38417.4628 41725.0675 11257.1707 14290.1839 14340.1461 472.3037 871.8621 5841.9066 6242.1826 5694.6102 3571.8266 3966.4208 5173.2103 1525.3697 762.4850 Citrulline 70 440985.1693 518727.5294 487888.3314 508836.6899 492514.0843 584602.0305 922839.1078 588011.9821 806361.4671 1305780.9630 1345829.3940 1257752.5830 1180946.5890 1159830.7400 1070639.9000 1073626.3040 861604.0860 797464.2211 451134.2664 561305.7368 625317.3212 786636.8525 889834.0131 840977.0598 823808.7753 974590.5042 790836.4392 965809.1600 1166996.6280 1366467.7700 392583.8722 386006.6043 387736.9519 2788.3414 10155.6852 174835.7074 155963.0943 166962.5294 176253.0487 201306.5234 198083.4962 26969.2066 45635.2472 Cyanocobalamin 147 10334.1418 23724.9485 11625.8278 21162.4193 13767.9065 12716.9619 20820.1863 18712.7166 20644.1672 25488.8018 27927.7405 30473.5148 41129.6441 36410.9928 38187.4221 43421.4069 40794.5234 39238.3159 12165.0425 11636.2389 14371.1743 8810.4192 10542.5808 9810.4634 22770.7333 14162.1784 18433.5586 22542.7290 19678.1700 27422.8910 20214.7025 16164.3502 24419.3421 213.2996 118.6288 13798.7939 12589.9788 14273.4070 15072.8077 15992.6913 15117.0530 1727831.4020 1622373.1630 Cyanocobalamin 457 485.9188 2697.9167 742.2084 1303.5858 654.8278 937.9431 1959.0428 1320.3193 1205.3618 2351.5314 2065.4566 2018.5918 1196.3581 3297.7732 2772.4159 2440.7974 3531.5536 2797.8798 1205.9898 133.3248 2008.7985 1110.6164 1462.2781 540.1281 962.1026 717.3883 304.7379 1436.1650 633.2237 897.0591 632.9523 705.3478 1607.1094 486.0487 445.8555 1493.5545 608.0690 311.7666 202513.3556 176213.8571 Cysteine 76 22321.5274 23233.0681 15112.4963 35121.2187 21329.5764 30071.2459 15591.0172 35483.5875 11378.5072 17947.6862 18639.6246 32429.3353 30269.6694 34737.1226 39957.9822 30713.9275 33200.6955 27607.7072 37755.7325 15520.0945 11933.1088 16047.9347 12545.8577 18942.9278 37440.3704 21562.0575 31566.6460 20180.8169 16779.5503 14616.4281 11529.1605 15842.4189 7888.2217 3327.6839 2350.4216 52890.5039 58955.8612 64407.8873 60312.8993 59827.0307 57759.7532 15388.2705 6104.7718 Cysteine PAR POS 32263.6322 446106.5291 50080.5071 55404.0552 207734.7409 79848.9690 2163648.0170 154657.5272 135459.2951 240827.3054 558594.4827 204505.7558 129938.8783 169444.7324 121059.1138 160181.8898 341856.3907 200194.6653 130425.2958 974078.1676 110710.5961 2641592.2060 1235126.3060 52913.1277 199652.0316 2828059.1080 175231.9148 132331.0652 522772.1225 225436.7948 131437.9726 26455.6344 66312.7133 110983.1724 31577.9951 513330.9563 519528.2034 159196.9795 210663.9703 121202.7148 375867.5056 45415.1400 60394.6763 Cytidine 112 2276835.6410 2002484.7700 2134772.1060 2613852.5690 2967226.7620 3039978.5420 1727755.9430 2263014.0270 1763499.1840 6493154.5710 6085034.1960 5534148.8680 6456506.5600 12565309.4700 12144534.9600 8076435.9240 9505291.1020 8405671.2070 1565968.8720 1454923.5500 1517631.2630 2424237.2420 2351247.4630 2557323.8240 2106542.5970 2231244.2640 1775638.3960 2180118.0850 2264373.1340 2549957.6200 1840399.1790 1626863.1140 1790049.4240 825.9917 1403.0001 47575.9297 41117.6554 40760.5225 37816.4379 49494.9045 43684.2958 Dimethylmalonate 101 2947.4190 3508.7333 4434.3493 1467.4143 3949.0198 6989.3977 391355.6799 79167.8293 404774.8390 2546.9373 4108.8897 3238.1871 5092.4535 5653.4507 6407.3816 755967.9285 1722923.4160 1363679.3480 61659.8165 205168.1221 296949.4539 4759.4098 1941.6471 3604.8056 4145.4800 4769.3958 2707.1905 272544.3496 731220.6628 1018601.7740 4482.4896 1513.1567 5007.5676 1963.6728 3912.1957 3647.6383 1640.1375 2177.0022 1058.1440 1695.2513 1529.1500 9472.4735 6499.6223 Doxycycline 321 400.4031 1593.4896 1189.6978 859.4629 1180.7326 795.8045 1200.5493 395.9857 796.2539 791.9224 384.3319 420.9709 745.4463 358.8642 796.0616 Ethanolamine 29 4392.7692 4900.6405 6608.2427 4583.1653 14383.8603 4971.0041 4528.7629 5610.3323 3677.1540 12391.1368 11630.3139 11294.3644 8125.4567 15836.9238 14839.5472 20033.2931 23642.5781 25140.6009 6221.0274 5972.2155 6528.0173 4620.8037 4313.5198 4828.8306 3320.0026 5185.9201 4157.2585 3543.7787 4673.8693 7264.2045 5142.7691 4802.6893 4659.1885 1094.5316 1479.5407 407.5587 595.5196 566.7881 552.9053 687.6456 285.3944 485.4113 479.5391 Ethanolamine 44 118128.6868 101793.6075 126033.2551 103490.8403 362052.2444 96918.0544 111356.3778 108837.9860 83274.1200 279949.3160 230537.9355 239017.7681 172625.5791 346637.8874 343533.2333 472097.9526 547058.1163 615897.2517 109845.9411 137895.9451 128128.1426 121446.2651 92451.7350 103910.8919 100426.4078 110996.0901 78589.8098 77051.1735 115359.1199 143454.8925 128489.5819 111568.2414 93300.1245 41635.3708 27952.3709 9255.8080 11669.9143 16482.4385 36388.3028 8960.4772 27370.8386 10998.2023 4672.8486 Fasnall 218 28296588.8900 12180965.0200 20112545.8400 13934913.5600 25316127.5700 36107349.7000 33633043.1700 9973613.3860 27182970.7300 610505358.6000 628020402.7000 606282164.9000 541898479.0000 376453520.8000 615388517.8000 546834268.2000 572891646.9000 555120020.7000 23886.0096 29953.7305 45128.4802 98893915.1700 163615256.8000 193423484.1000 154638180.1000 221517699.3000 123327336.1000 110220642.2000 188657237.0000 219539320.0000 308.2619 57011.1159 16311.1875 576.6722 6014.2781 570.6833 1194.5803 283.9241 2086.6967 1445.3229 1514.5036 810.8953 63384.1268 Folic 295 229643.2484 489397.1881 271710.7628 303638.4512 233723.3510 288115.2075 213417.4230 382868.0849 258998.3865 240001.9997 234878.7017 308135.4746 341722.8296 302228.9257 386527.1108 316119.4346 417003.7917 317113.4734 286111.2586 194386.8970 288624.9993 266380.5378 209696.3044 192579.7659 323571.1760 245887.8901 248717.6097 355380.0459 218750.8412 277356.3340 217653.4989 160995.3703 208868.0868 2101.1339 1597.4057 871029.9201 724651.7140 623800.0682 730744.1969 690342.8439 837956.3388 2399447.5530 1814764.9940 Formyl-CoA 428 15819.6431 16451.9938 19782.2299 10134.6132 11727.9198 10423.8871 16713.1334 12318.1522 16080.3452 8496.7557 9356.6222 12976.9348 7778.8607 11908.6208 11370.6338 8146.8694 4821.9488 3834.0506 10566.0469 7858.3057 8899.8763 15297.8739 12313.5908 10638.7706 11688.1461 14760.4324 10165.4494 16306.4888 17327.8068 15679.6485 11974.8629 12941.5291 12816.9161 140.4432 74.1027 83.6559 250.4299 172.0559 230.6591 174.1167 251.2727 80.7444 202.5397 GABA 87 10989827.5400 8068927.9040 10070223.0300 7854138.5600 9579694.8570 10545155.5700 8031552.5580 6751150.6610 8527231.9870 3558979.3910 3523672.9790 3650504.9220 3273952.2600 3418815.4360 3280211.6310 4205342.3440 3296932.0310 3465268.0650 4388136.9060 5110501.1690 5263179.2760 9791383.4620 7296466.4770 6486159.4150 6630850.3170 6291597.1130 7575218.3890 8213353.9360 7426100.8190 7045470.6530 4651053.5300 4243370.6280 4431712.2050 1983.6369 3378.4215 3849.9619 8131.8816 5153.0155 4079.1869 2530.7068 11586.1515 2335.6564 1688.4978 Glutamine 130 44404.8623 53343.3161 45469.8434 55723.5045 49642.1052 64732.6205 106151.6994 67795.9480 91553.7170 138874.5347 142665.5021 133584.7632 135178.4300 120087.1754 121205.8738 126031.0375 96953.3517 100458.6170 54922.2622 60330.4615 62430.3335 91825.3769 108641.3576 105895.4952 108688.8566 126804.6907 91512.5163 125151.6857 155948.8660 130805.9841 50103.6147 49905.0074 50173.5215 322.5957 97748.8393 124369.5974 101458.9219 112351.6829 85443.7937 130323.5771 130174.9075 97614.2425 Glutamine 84 31350229.5600 35456657.2800 32533150.3100 37951575.5800 40863632.9200 41437848.8100 68557425.3000 44440030.4100 60377481.9300 82873107.7000 83662805.2500 86210000.7500 84260483.7100 75520129.3300 74419416.7800 77514320.1900 62126683.0300 58443296.5900 40736349.6100 46216510.6200 47853097.2800 58773901.4700 60387428.4600 65067195.4300 58393447.9600 71373610.4500 57565417.5400 76215282.7800 83154259.2500 88718354.6400 33293417.5700 32043625.9300 32718871.5800 9020.6883 14495.2426 58977424.9700 75825032.5200 55378161.4700 75213754.5100 58149985.7300 76715325.1600 77605257.4300 68151069.2700 Glycine PAR POS 24377799.1800 20286057.2600 23630453.1300 16387000.4100 18334119.3900 21853945.5100 27396407.8000 27334141.4100 25890581.6100 24480810.2000 25607480.5000 24676640.7000 23709867.9300 23908178.8500 22511201.4000 20716930.8800 13839430.8400 12156337.3600 20047514.9300 26731851.5700 27069611.9700 25265065.5500 24596139.3400 24453341.2100 20758324.8400 26018553.8700 22657699.2300 28631906.5900 27989967.9600 26262281.2600 19369385.7000 18493870.7800 18766362.9500 19691.4052 11360.8399 2237562.1610 1988667.0250 2191758.6840 2201521.3280 2338386.6170 1974839.1870 3689160.5910 3458318.5600 GSH 290 6506696.6640 7548140.5540 6398165.8330 6848467.8260 5978242.6330 5772607.0350 3132221.3600 6717122.7520 3098176.7100 1613781.0230 1417827.9980 1678263.1980 1539062.6200 963215.8071 1004972.8910 1156497.3910 545887.0459 520572.2190 7337462.4690 4835141.7680 4957782.1670 4407412.6780 3876673.1530 3453138.0880 3599595.1520 4166557.6180 3790650.2490 3199196.7600 2255708.1670 2662958.9590 8810229.6480 8053661.6680 8485711.6160 15529.0831 220282.0005 GSH 76 106074132.9000 120081017.3000 107311300.9000 108804950.6000 98468238.3100 93051486.2500 58158481.4400 105170351.3000 56229234.9500 31244831.0100 27326718.3400 27898062.2800 29217351.1000 20861502.5900 18274374.4300 23262089.5600 10741228.4200 9706889.6600 119742990.4000 85425091.6400 85527561.6800 77963381.9700 66829206.7200 63151501.1500 63261581.8600 73562823.3200 66125537.2800 56528763.7800 42308703.5500 48096476.9500 129296749.5000 119721226.3000 125572350.5000 2678.1626 10114.6999 3479.9751 3983.4352 2505.0035 4190.5773 4664.3755 3377.3203 7588.0558 54435.8427 GSK2194069 344 1537.8168 441.3231 868.3150 10132197.1000 12447212.1100 14619183.1400 429.6476 222.6247 210.2948 452.0147 8534569.1410 10726274.9400 9638668.4910 240.0381 426.4886 796.9996 723.4432 318.9018 426.6571 217.9878 432.7225 11661919.6600 15963454.0700 10277662.5900 255.1583 542.8780 232.8208 226.4612 234.1380 1056.8185 237.9896 291.7078 472.5791 632.6077 1365.5360 Guanine 135 242209.1028 205996.8892 270020.9760 140624.1030 108301.9492 91069.1829 651301.9997 197785.6467 297790.0325 2578655.7570 2545796.9420 2270289.8040 1759468.2510 2914631.6430 2864862.3860 2894244.2290 3537873.4800 3566187.9310 346091.6733 157317.6206 289395.0026 415548.4907 671217.4799 677601.1024 75212.7231 646965.7950 80763.7841 962785.2302 914830.7973 927424.6523 178854.9686 212290.3411 316514.1666 805.1195 1446.0700 585.1085 433.9963 1115.5769 711.2522 1043.4253 758.6139 7365.5826 4640.0956 Guanosine 152 444052.8465 294861.4164 374108.8576 350915.5982 483068.2522 488710.3904 154070.0829 393111.4745 210155.9875 172788.4799 180249.9545 167408.6911 185356.8206 180938.0771 183784.1360 165111.7481 166027.0253 140648.3453 252795.4727 314402.4423 310205.4926 435832.7674 418088.3150 395378.6210 337015.0703 384377.0019 354073.7222 216382.8682 136688.7060 133559.8408 305755.1103 319928.9776 320790.4244 294.6483 610.6004 263.5387 1870.0904 1095.7421 1968.5753 681.0161 2609.8245 6403.2116 2812.7225 Histidine 110 POS 1136158.0530 2146466.5480 3260250.4080 4583128.1840 4685106.9440 5715679.0170 9773842.3040 4016962.9240 10091972.6800 13516995.4100 15327084.6600 17620161.5400 23598986.7900 16864495.7300 18281207.2100 14044323.8600 8967762.4700 10554286.7600 2399130.3110 4163912.7010 6323115.4690 5411493.4940 9149395.7290 11584750.6200 12081132.4000 15882959.0900 12366950.2300 12741495.3600 19106616.6400 21931457.1600 860352.8180 1023941.6270 2059659.9780 12541.4225 13514.7140 3282666.3100 2699815.1770 2298948.6130 2595421.7510 2661956.1420 2411433.8640 5044018.5930 16307802.1800 Histidine 83 67847.3307 111821.4990 185358.8146 266613.6353 275085.7810 278702.9118 575068.1743 235292.2157 572191.4652 857145.0548 931926.0903 1139400.9620 1170709.2780 1039157.0200 1082496.0840 696662.3062 548964.0561 578112.8493 119693.4075 252943.2133 382652.4439 309263.2079 530305.3881 642535.6572 716831.2345 911081.5964 693763.4985 738167.3086 1107410.5550 1272710.3720 41804.6626 62054.9169 117763.7828 1420.2276 1452.0134 179942.3181 153807.7380 154698.4708 115756.5105 154417.0903 138704.0336 284049.1220 901218.0428 Hypoxanthine 110 250155.6861 140616.5535 217689.4291 243574.5190 305349.3590 341674.2824 1032971.9570 254193.9069 501323.7892 3786311.9240 3589935.3050 3902411.4270 3130797.8910 5251137.3940 5539064.8230 5188043.5880 6870690.7640 6382775.4040 158840.2261 170517.0180 131373.7402 207201.0695 447296.7523 554782.5230 53106.0433 672502.5388 173902.9163 1185338.5480 1918433.8460 2676320.0800 28529.5605 13810.9652 10588.9090 5662.0015 4232.5631 89835.6817 121486.3928 80748.5941 97849.1160 93506.1847 106654.2585 3185593.8410 1897408.2280 Hypoxanthine 67 240.9726 4534.0988 36114.7552 43985.1765 58884.6036 36439.2207 162880.3602 39555.1102 65051.9657 593403.9204 570240.8760 646594.8099 474779.6682 829131.4784 872187.7284 835801.8163 1039455.5270 997490.8608 33199.2678 35018.9512 25349.6220 38631.1472 65289.4333 78153.1672 745.4739 112732.0547 43039.5806 173129.4759 309811.4400 430294.7353 2126.2939 1288.5595 3717.6511 21014.4272 17862.3400 17717.5744 26040.6659 12378.8255 19620.8291 362613.3019 292558.0142 Inosine 137 284440.0834 180748.2320 241187.4320 221150.1067 293895.1839 302244.9680 116735.9517 260329.3608 132885.6193 157956.0684 177175.2888 172432.2356 150725.3993 173045.9799 178636.9196 177707.0533 218220.1371 220527.8410 253352.5495 240335.8547 237759.0746 216766.4148 197670.8850 226602.3176 199078.4766 203471.3275 179186.6310 123497.6515 123281.4229 125310.0537 360946.4063 331583.0961 335749.5188 959.1702 1097.9967 2264.2570 2525.3008 2064.5684 1888.5657 1508.9316 3524.2021 50935.1970 44416.6101 Isoleucine 69 30682112.8000 39632155.8100 30828427.0300 33252583.1900 31814056.1600 35158674.7100 80302437.8300 39590172.1000 61455457.9500 129725220.5000 124930490.4000 127781165.7000 120536665.6000 115540447.9000 111349951.6000 110312217.6000 93162909.4000 83885334.5400 38750298.3900 39277376.4700 43705232.9700 57635499.2200 70822089.3600 71810451.1600 67444439.6700 79936461.0600 59707638.2000 90683762.0400 122815975.1000 127064725.0000 43967891.5400 40916965.5100 42995193.9500 2452.2045 2136.2449 53156116.8100 46687255.7100 44794811.3500 47212363.8300 48201529.4100 49430838.3900 55092886.5600 47957215.5100 Kynurenic 144 POS 85041.9573 101249.6642 79471.4076 88840.6239 88258.2830 92750.1078 132286.6995 78980.5432 125598.6294 175435.0539 163395.0926 162082.9587 155224.8055 149323.9592 144130.5251 166703.7643 132091.8810 118749.5200 70807.5812 56505.6064 64025.0158 163701.3434 184729.1003 201776.2968 175509.4048 182188.7439 140773.3712 196989.6556 210563.6903 200670.2211 57738.5860 46512.3586 54579.1302 5729.5117 4555.0033 123301.8912 122869.1755 110320.4519 135093.1992 121647.5516 129987.4829 216442.2438 213020.7720 Kynurenic 162 9708.7330 9789.3703 8674.1728 12169.2949 11747.2441 10911.8744 11826.1644 10266.4646 7826.0379 7825.7279 7047.3380 6600.1737 8317.8192 6121.6039 7901.9346 5292.6721 8130.7051 9303.0728 11994.9637 9427.8802 10650.1061 11266.1994 8535.3399 10129.2051 9652.5357 9330.7423 10622.7427 10639.3206 12543.5543 7625.0845 5127.5102 8973.0062 9826.8341 1842.3483 703.7653 16637.7643 10988.1701 12730.1124 10163.3627 11017.8985 13854.2467 5641.1915 11238.6361 Leucine 86 22894410.0200 27974522.8400 21564381.6600 22801060.8300 22010772.5400 24215172.3900 54945824.6100 28453826.0700 45566622.0700 79745269.8300 89248745.9500 72791738.1200 76347324.5000 76927604.7600 68338369.0800 67021458.9300 61984338.2900 53365146.5300 26298971.8000 28805741.6500 32807513.5000 40751381.1300 50929544.2900 50501534.0900 48474456.9200 55582366.8900 43609873.7900 63791510.3700 82644378.6300 80922942.3100 29954208.8500 24209466.3700 26784036.5500 1194.2072 640.3437 38814607.0400 29359656.9500 30210512.2900 27313207.7800 32662074.2500 31253743.2200 30625582.1800 25695657.3700 LW6 135 12637.0710 11697.3747 8996.9737 4912.6455 2437.7032 2257.7054 3639.3302 10151.7911 1305.8539 4544.5902 399.2892 1686.7547 5843.3375 7066.8422 19108.9018 18667.0627 3939.9705 4672.2202 8198.9868 14190.5778 13144.9863 11482.4694 15875.4489 8738.3250 21371.3657 21444.8628 11562.2635 10508.9377 8006.0311 10380.9480 14104.3680 7562.4627 36090.1827 23986.3917 30846.2811 27572.1174 28497.8097 31052.5282 33035.8589 18000.4728 LW6 180 550.3383 300.5752 306.5166 534.6237 548.1479 267.6220 1295.1149 320.1590 2624.5077 354.5574 289.2982 550.3913 1333.8895 515.1487 273.8866 527.8208 317.3019 522.5039 336.2700 967.3709 306.9249 1080.1796 950.5664 1298.2455 Lysine 84 8853985.0040 11470828.9700 7632443.5930 8812506.7450 8001848.6000 8948186.8700 21388404.2800 11672927.0000 14082308.4400 45696702.5700 43067396.6200 42218238.8600 38371102.9700 38464896.8000 37420240.0400 39712816.4700 36772945.9600 33078585.4800 8652122.8160 7848373.8640 11023889.2700 16980408.7700 15916575.8200 16721390.8200 15448903.6600 23451714.4800 14786191.2300 26041813.8500 34542838.3500 43911825.1000 6095868.7060 4374746.8610 5369129.6430 66272.6454 82675.5093 16192172.0400 14239419.7200 17196793.7800 15931449.5400 16669740.7200 13677191.2900 48854733.2000 30496950.6900 Malonyl-CoA 303 77762.1867 121795.7233 89835.5959 2709787.4860 1239600.1350 1093348.9770 114824.9158 102237.2016 114175.8156 3073.6138 3109.0439 4649.8980 10762.0732 2159.1528 1655.9813 13717.0711 11819.3171 5994.4630 109722.9956 115965.8707 75440.9765 41561.8948 37490.9133 28276.0829 106389.1630 62343.9589 122402.2820 129181.9050 70896.9022 45546.3621 135692.5510 133791.1265 127489.6782 123.5745 111.5885 130.2450 54.2491 183.9294 58.9851 57.5217 62.2913 491.9218 Malonyl-CoA 428 66858.5424 106483.9565 80233.9994 2150566.6990 1066302.6140 1003701.6660 99805.2502 96636.8029 88961.9495 2106.0044 3649.0934 2482.3369 7710.3668 2334.0577 1249.1873 9001.6064 10674.4847 8062.1004 82588.8965 92066.9569 71833.4158 34856.9104 33475.5597 18644.5355 84064.4706 55654.4815 110053.3143 106314.6769 53913.0915 33907.8985 106574.7558 104217.8184 79998.2895 60.0688 Methionine 104 45642335.3900 59313728.5800 47751825.0400 55206274.9400 48814541.3200 54261935.5500 105888682.0000 59837542.3000 83829802.6700 133182967.0000 125994155.5000 127382501.8000 114332920.3000 118181937.3000 116270447.0000 118507047.4000 92020977.2400 82869267.8400 61934797.2400 65109530.1100 68823953.8700 77713912.3500 88009970.2200 91303792.9500 84235367.3600 99058121.0300 77511141.2500 104149472.0000 129497929.5000 133014915.1000 54170241.6100 52626454.4200 57561811.5500 2096.2064 4452.2718 47327264.9600 45649052.5500 43000838.3700 41166539.7800 46000651.9700 47971972.4800 54519237.9200 48453568.5100 Methionine 61 20817866.4700 26801558.5300 20228990.5400 24655400.5700 22273769.9100 23904146.7700 50146003.5500 26898052.4600 40356235.8300 67457138.2800 63719862.5300 64820003.8800 59700576.6600 59831721.0600 57529804.6300 57874239.5600 45395735.2900 39524025.5100 28765372.7500 28547987.1300 31300972.6400 36306589.0000 41090439.6300 42991679.7000 39621571.4800 45362875.2600 34335836.4400 52060344.8500 67029318.5000 68295600.8500 24551784.0300 24200267.7400 26500132.2500 74.8853 868.5284 23298953.9100 21995097.4800 19871857.8100 21030418.4700 20911482.7200 22608050.8100 24513786.7400 21627056.8800 Methotrexate 134 357.1721 176.4696 Methotrexate 308 460.7076 773.4887 1188.9466 523.0674 549.3879 586.2498 1461.5105 191.0783 572.2046 363.6661 199.6967 447.4856 179.0429 906.0673 966.7675 200.8270 180.2713 919.5520 754.5342 1103.4207 391.6771 554.0429 535.4224 1288.7433 682.5447 593.2110 533.0160 1692.0180 363.4648 943.5365 2146.6724 777.2209 1761.3547 742.3133 807.9929 708.0953 808.3751 830.0506 1154.8698 349.8200 1223.7979 198.0032 Methylcobalamin 147 1738.5158 2073.0612 1796.1438 2527.8649 2602.8998 1026.8748 1557.6020 1489.7512 1525.8024 1842.2684 911.3852 660.7223 1374.0301 724.9664 1416.4634 1399.8662 1249.1398 802.9356 2629.6791 1868.2184 2270.3066 1811.0834 1720.7861 1598.4562 1411.8461 1618.4112 733.3356 2046.8801 1282.2515 2374.2789 1256.2823 1770.6167 1042.7480 42.3396 117.4815 135.8402 218.2716 39.3760 104.0870 103.7329 73.7816 683.1122 1811.1636 Methylcobalamin 636 Myristoyl-CoA 428 176298.5756 99111.5457 111291.2843 20250.7173 16963.4882 19309.4620 64431.9961 80747.7952 57200.2044 39356.0163 45286.5662 27625.8806 44882.4244 43976.0405 39211.7866 19001.8195 43690.8176 14648.6030 115733.5695 81868.3327 97775.3212 76758.4016 79086.9125 63132.2145 21015.9843 21462.8348 44695.6291 75401.7980 60448.4828 35583.2344 82879.7444 111668.7361 79746.9462 113.0397 93.1565 98.2883 272.6609 182.0138 461.1781 N-Acetyl-L-methionine 133 15961.6908 64415.8536 66189.4308 13159.6804 30109.3582 83295.3382 23221.7423 17048.7119 56713.6364 12781.1918 23330.0091 31894.0585 7939.6920 26181.8636 9658.7425 13980.0615 9920.5380 8994.0903 14318.3383 2253.8061 30429.8754 20521.5153 12846.0340 18249.4187 12699.6726 17508.7189 10576.9513 9862.5900 19203.6967 14466.6271 43151.1323 14691.5354 1412.9557 703.4781 4459.6472 2132.9392 8296.4219 11671.2939 3304.9365 7166.4432 5977.0936 N-Acetyl-L-methionine 144 498481.2178 338146.7682 468189.5012 368961.3642 481407.4448 520550.7508 185062.0932 241683.7965 234655.0238 113972.0326 101610.7950 102526.1723 108644.2452 80258.8758 74174.0039 77328.1231 40212.1009 40085.2102 229754.6519 179864.5152 149711.6994 454526.2257 347224.7369 334079.5859 334990.1813 286272.4607 327694.2767 212241.2883 137698.6867 99892.0059 209310.3540 210773.8333 194124.2823 3691.4582 1922.3504 1806.4991 2613.2346 1134.0305 2726.4060 1316.6076 3941.6601 4810.0062 4446.8067 NAD+ 428 41966214.5600 41843931.0200 41126469.3000 40469984.3800 37550800.4100 39113463.8900 39460506.4600 43371770.9500 36409166.6800 21687348.8800 21875370.9000 21079242.1500 21502334.1900 17885748.7200 15955563.8200 17733677.1800 10977821.9600 9294243.3240 39938234.0500 38034251.9400 41867332.9500 37508265.7000 33010497.1400 30999234.6100 29679581.8200 31123739.9600 26399120.5600 33892838.0900 29234451.2500 32558954.5600 45407247.8200 43517604.3000 44876689.3500 807.3916 312.5994 12421.4287 NAD+ 524 31039545.7100 32058589.8600 31603393.3200 28493986.4700 29197816.4700 28261014.1600 29170625.9500 32204604.3300 26140957.1700 17530334.0700 15873538.4700 16309043.8600 16005322.5300 13983370.2800 11775109.4100 13631218.3100 8121914.7130 6618760.0710 28813800.5200 28081571.1500 29041358.8600 28988137.5800 25159673.6500 24072272.2300 22269726.2900 25275166.2300 19909437.9600 26325134.1500 22614472.8800 23719941.1500 34325160.3700 31637645.7400 32759096.2900 349.6118 1108.4248 898.7753 456.8846 231.6114 521.4254 265.1137 862.4957 167.9981 5759.6747 NADH 348 1073818.6910 807917.2756 940424.2795 740256.6834 735407.6793 897524.6767 308828.8828 490603.7669 275790.1383 429638.0008 534852.3102 349810.6462 477912.9385 330201.0694 296493.9044 189721.6179 143399.4828 69912.2427 522154.5922 316637.3412 377519.1101 715671.7475 669814.2236 633341.4516 620187.3560 654243.0919 1134915.4120 545009.8654 430129.2315 235258.8477 320382.5585 273260.9178 258521.1773 NADH 649 2661764.8020 2085059.1560 2320447.4350 1883175.6970 1916842.8650 2353728.9270 692169.2148 1125310.7040 682481.4267 979671.0942 1362349.2410 922608.1761 1144655.0220 871347.4931 691946.8675 457866.2568 337966.6390 171372.9065 1195687.3120 776903.2966 997413.8329 1701888.6740 1646216.7070 1521463.0230 1514274.1270 1864429.3980 3027440.9700 1413686.1910 1024304.9240 604838.0608 730755.6125 687217.5026 544675.5385 221.3270 738.2917 591.8997 511.2689 405.0428 315.9852 458.6066 815.2564 494.8290 559.0530 Niaciamide 106 110252.4827 216042.2667 139952.1902 188866.7583 157719.3795 174503.6239 132008.8332 153699.9562 145494.8488 134803.2053 100875.5327 138727.0534 169533.2321 141395.4590 176876.2536 162360.1535 155919.2238 158576.9652 183253.4783 120015.6976 131431.4949 162780.3631 122591.8038 145807.4232 190357.7706 142203.7348 150517.6168 152856.7823 150802.5034 138780.7474 90373.3175 92101.2435 132556.3270 670.7691 5578.9129 353359.2567 225369.7729 250598.7716 251383.3803 289359.6484 281588.8493 657697.8235 724550.2508 Niaciamide 80 7340536.1280 13092063.3500 7313928.4740 14443610.7000 10701223.6200 11292269.0900 8860531.0320 10032964.2200 9500772.3450 8659194.9260 6542373.1690 8490704.3720 10576958.5900 8924809.8880 10653318.2400 11016501.2800 9523678.7300 9415362.1270 10808340.5200 8407943.0240 7944929.8150 10878697.6000 9101416.6530 9731339.1990 12533304.8300 9690181.6040 10431604.4000 10695049.6200 10499075.6400 8765793.6800 5827413.5800 6022370.4140 7253745.8420 39812.6199 102390.1088 25334658.4100 17603193.4200 18821848.4300 15926824.6000 19137296.1600 19245057.0300 39852183.7600 38919872.1800 N_N-Dimethylglycine 58 293933.7390 463389.7555 350354.6003 368004.1120 403097.0918 307928.1580 452794.1664 380140.3115 408436.4755 422859.2479 431618.2503 413059.2344 315725.7649 471162.9231 451905.9163 532959.1372 658761.9084 555230.2985 387584.4846 464320.9359 449821.1891 277135.6949 296294.2510 261912.6809 283529.0958 291075.6162 247749.3832 390342.6032 456335.0359 574504.3488 394582.2429 405270.5244 466558.8023 10739.6804 14865.1690 82510.1343 73359.8447 68260.0715 72791.4527 75703.6352 100841.7522 7134.8644 13713.6707 O-Acetyl-L-carnitine 145 10101613.6300 8514562.5390 9411649.9820 8646770.8170 9715228.8880 9885318.4700 15195822.6400 8582544.1950 15631486.6000 11757279.7700 12068219.6800 11617523.2000 10154037.2300 10335564.5300 9374467.9670 10656913.6100 9684380.5960 8974003.5870 4762993.9540 9836240.9030 9281503.5440 11167037.8500 12063389.5100 11620845.4100 8552425.4540 10444679.4200 7544741.5720 13533206.4100 14104061.2400 14384830.9100 5585703.7200 5283389.3690 5557670.4420 726.8601 2591.1765 1371.5116 1210.5575 347.5561 1609.7182 249.6494 O-Acetyl-L-carnitine 85 300823586.0000 288225590.6000 295489917.9000 278215044.5000 302288920.3000 317990375.6000 388804273.5000 283028627.6000 384820939.7000 358698566.5000 364583895.3000 346483154.1000 320494392.9000 322096272.0000 309813892.4000 336007785.3000 306846285.8000 298343045.1000 199006382.0000 310757575.1000 297110091.9000 329357755.9000 348115876.9000 339128001.8000 289048131.2000 319738287.9000 257992685.1000 353785265.0000 388631257.9000 387062053.0000 225377784.0000 211163100.9000 214119555.1000 850.7227 1296.0931 58493.4762 59289.6666 59203.4594 63775.2889 63350.5996 64679.3783 1455.4819 2893.3315 O-Acyl(17:1)-L-carnitine 85 166382.2845 167877.0700 157450.1875 29326.5029 31302.6897 61193.5701 56624.4008 173618.3502 65493.5027 546567.4893 580451.6278 531570.8099 456022.6530 557917.9697 540046.1097 463454.1775 377413.8303 344252.6959 267175.0556 168157.8922 168720.2793 150755.3863 163096.6833 189163.4987 100447.3751 163766.1642 112023.6449 113043.3979 146370.2131 146889.0603 183911.3130 172011.4232 176136.6568 7818.2443 5189.1469 9815.5607 4064.7349 5901.2509 6333.9000 10123.9913 6217.2781 895.0793 1838.7833 O-Butyryl-L-carnitine 85 180788207.0000 197720894.9000 182315458.9000 7788617.4150 7906941.1100 9732385.2740 82500292.7700 220400346.7000 100948533.5000 34284621.7600 33116322.0300 31898144.6400 18454678.0700 15714199.2800 13901709.7700 24356286.3000 19522212.1300 16224685.2600 255394536.3000 200916754.0000 209490478.2000 149240055.0000 118028265.4000 99963118.0800 33090601.0800 37870257.6800 36375455.5100 94877833.6600 46809560.0600 50123761.1500 201615319.9000 191372951.8000 201619973.4000 5290.7477 7256.5576 111989.0500 132084.3522 108342.7583 143865.8128 107525.9949 161127.6539 638.0847 4561.1809 O-Caproyl-L-carnitine 85 3333286.8260 3237124.3470 3352542.7050 514205.5389 506350.4365 724288.7648 1455606.4290 3096464.1480 1474007.0900 1271085.2320 1170799.9000 1182774.5290 1382846.5640 658306.5250 618538.3522 790044.0705 1140839.8580 918124.1083 3544933.3260 4197497.8880 3759068.3210 4990655.8950 4362296.7810 4634155.4870 2072668.1290 3131301.8870 2227540.8220 2032555.4180 1337463.0080 1303639.8180 3409292.3580 3727403.6570 3302210.5870 6527.3305 7774.5278 11983.6067 9238.6567 11158.3714 10193.1777 11196.9688 8101.7909 2098.5168 1421.9734 O-Capryl-L-carnitine 85 504570.9135 561155.5579 506587.2766 85205.9816 70652.3334 94857.9376 200648.1883 570238.5520 224830.6356 431446.2070 405357.9187 444786.4594 489905.4827 191841.6520 198510.1342 222091.8869 233359.1539 202019.7379 824062.9222 730196.9957 663565.8327 601747.0193 644502.7254 674139.3451 282922.1582 358765.1578 236139.8276 341093.1536 278442.2443 281627.4349 683472.5191 674823.0791 656668.1760 13510.0074 12205.0278 13956.6767 11490.6543 5079.0240 6383.1754 9854.5055 5444.9593 3696.8893 7460.7317 O-Caprylyl-L-carnitine 85 764829.3955 689195.8293 716177.4964 273752.7767 225085.3981 295686.9208 378307.6176 663665.0947 383948.3615 329085.5915 321755.6082 363899.6471 575732.2192 258736.3124 253767.0941 207241.6646 282268.7277 248421.0561 838128.5988 838035.5958 655180.4250 1337382.2560 1370295.8010 1309862.5410 593078.3774 824200.6499 648461.1064 639103.6213 429102.9748 368255.4165 771825.0646 739088.6749 740357.9090 87386.7028 74200.9003 33093.3553 7892.6762 15120.9586 16518.5483 15091.7146 24932.6500 114839.1335 98348.6658 Octanoyl-CoA 428 10585.3253 3046.1955 4708.1447 2941.8874 1429.2693 1650.8092 2295.3363 3053.5409 3828.1724 1555.1872 3061.7010 1713.9742 4166.5559 3315.2343 1501.1340 1221.0341 3854.7954 572.0701 4665.1323 3367.9428 2877.5246 6080.4820 9063.2149 8305.8119 4445.9041 4494.4476 3264.4695 8034.2389 5533.2804 3077.3689 2281.6155 4445.2129 3127.9599 172.4322 102.2857 94.1368 327.4951 273.1517 231.6891 O-Enanthyl-L-carnitine 85 1858914.5930 1151242.4870 500671.8625 2455636.8190 809256.9054 2717741.7720 1808559.4270 1528025.4800 965808.5226 546470.8592 660972.6370 922928.7289 1343148.3790 509618.9826 415261.3936 834533.1885 1008234.7580 654381.5815 1041075.2090 1882463.9620 908700.7998 1519553.6630 723053.9420 1158887.5000 1449142.7710 941190.9457 2004763.1500 1329763.9880 687451.3075 647181.0131 1082789.7570 953152.8468 677792.7843 4739.7283 4215.0641 197307.7461 393144.5529 297216.9513 314325.8138 284790.4451 287032.8176 10782.9229 6235.5521 O-Erucioyl-L-carnitine 85 146300.5233 140113.1316 144479.4597 135185.6889 100752.2143 7778.4864 169962.6306 136705.0495 112667.7599 461584.1863 434458.3354 337120.2726 469392.8650 465027.3793 445978.8666 257364.9984 463450.7722 213322.6025 205991.4633 144815.9304 195331.1111 171152.5310 160011.4541 159288.1862 108348.0181 169713.4424 154259.9731 193891.0625 234936.4665 272554.6482 246696.4542 202574.2718 200393.8951 632.0127 728.6935 19588.9950 5022.1386 8568.4944 13382.1048 10135.4955 14318.6747 725.8731 949.9135 O-Formyl-L-carnitine 145 19712.9148 32291.7428 21815.7949 26289.2402 24685.1373 25132.5953 60830.5841 30097.1580 51250.7092 88627.7002 82022.7088 79920.4208 70845.4850 77422.3884 67798.5636 69855.7478 52096.8267 44057.7905 33304.9754 33090.2036 35830.9261 45598.3078 57188.8711 52086.9566 50221.7235 59504.4645 42420.4337 62590.9882 89931.6789 91209.7568 25084.7099 23647.0110 28160.8317 774.8398 928.6902 21186.8764 17608.6426 16149.0101 12673.7055 17855.2785 17965.2978 27895.6306 27038.5520 O-Lauroleoyl-L-carnitine 85 282750.3556 329780.0316 314493.6820 47678.6740 46813.2245 79967.1036 84990.1957 312944.9919 114283.6581 277010.3944 254959.3322 230957.4348 208496.3294 170049.6341 145193.5238 167185.2364 170412.8693 137188.4527 574113.2512 461764.3072 409115.7112 255737.6105 265482.0402 275661.1154 107172.8715 144012.7423 114548.4887 128795.4632 122416.3125 123182.5023 454118.5312 421426.5483 431406.2326 2814.5899 3033.1318 13831.8558 10805.8525 5867.7341 4729.8116 6262.3503 6156.1849 3768.7420 1566.9800 O-Lauroyl-L-carnitine 85 864625.6060 927918.7970 875307.2143 46790.5985 49638.6963 69877.4163 305965.4556 978254.5981 364093.7773 1178759.3730 1195740.5520 1161581.3020 1034326.0670 505304.9580 523933.3267 585826.3889 525197.8956 472970.7845 1286356.3410 1157976.4070 990706.7982 1042898.5970 1140226.9230 1199985.2730 312465.3992 457984.4174 248604.7761 504749.3839 409699.1319 415235.5665 1118795.9190 1106739.4430 999378.5752 3839.2535 1580.5410 16423.5320 14479.6853 14806.7318 14514.5866 11348.1113 17849.8684 485.7108 569.6098 O-Margaroyl-L-carnitine 85 511213.8484 492930.9387 497253.4041 47819.1206 55855.7918 100401.5645 173165.8227 541887.8605 158542.4095 1861932.4780 1770764.2110 1519808.7850 1313287.4880 1741172.2320 1565600.2240 1479616.4200 1904497.1360 1555895.9300 809671.9860 484004.9605 487623.3180 484533.2612 585139.0417 633230.3640 288530.5413 534863.2979 311523.3757 355804.4804 470909.4424 511038.3675 626393.8256 528701.0888 556204.2524 1785.3751 4639.5891 7236.5656 5841.6297 4565.2696 8213.6518 4453.7221 10922.3347 1515.5612 1866.6942 O-Myristoleoyl-L-carnitine 85 1325897.5080 1688960.3100 1426437.7200 130041.7189 152990.5981 172720.9646 299005.1223 1467228.0940 411298.3036 1380163.9750 1446317.5270 1447804.0850 1159443.3590 782999.7705 746589.5727 1024906.5720 843924.3301 807968.9101 2172069.3560 1481208.0130 1320396.3800 1366370.9530 1277439.4540 1491235.5120 559667.7347 770795.1026 510929.5549 584274.0212 543832.8951 538711.3110 2156844.5350 2103953.9960 2167284.9780 1091.3282 565.9147 29581.8161 22277.4022 19675.0983 18627.9999 18602.0397 19562.4899 4708.0770 1617.7475 O-Myristoyl-L-carnitine 85 6802840.3470 7185049.1170 6942836.6400 129249.3961 166774.6972 260733.1017 1919393.5630 6884109.3570 2487937.0680 5724202.8450 5507165.9830 5542628.7350 4289701.5690 4250101.6410 3642577.3980 6349017.0000 3891530.6680 3820906.4750 7083426.0310 6729920.7150 6363722.6290 6839977.0420 6173221.2890 5742104.2120 1455455.0000 2245959.8580 1336921.2870 3423910.9970 2866071.6830 2813527.3840 6575742.9670 5971688.9970 6088953.1400 2676.7578 1283.6081 35050.0162 37693.0619 32314.2826 35664.9893 27187.1546 17665.8093 5434.0475 1988.8239 O-Oleoyl-L-carnitine 85 5023454.7030 4671942.2340 5023184.3070 374374.6814 511368.3808 777967.2153 1568240.2850 4285706.3590 1654361.9790 20555192.8400 20404633.3500 17692536.5700 21568385.0800 25326560.1600 23428433.3700 14940697.5800 12991703.2100 10312909.6500 5493518.5120 3894114.0580 3880168.7850 5010347.2750 5419897.5400 5785878.5630 3694278.7500 6462564.8040 4048354.1700 3829676.6250 4179832.9610 4359083.0640 5535519.4620 5126937.3800 4900775.9790 2641.7867 2746.3943 50210.4862 63371.5322 52739.2831 49815.5479 50703.5480 46270.5555 1711.9641 1341.3660 O-Palmitoleoyl-L-carnitine 85 3711681.5440 4308184.8410 3930965.6140 197035.6051 237324.2625 350124.7139 892581.9951 3583579.8370 1128455.5750 9097045.9650 9142069.0430 8615532.0480 6764025.9230 8464261.9390 7649671.2500 9153076.6840 5842293.7840 5737919.0120 4848201.7530 3730547.5800 3366856.1330 3351108.3510 3343207.3490 3622164.8200 1773456.0960 2780565.3190 1731957.5990 2122749.4670 2415059.9580 2522469.6410 4100689.2940 3883121.5480 3867657.9120 4125.0173 3832.4425 27263.7112 29772.3850 28197.4424 26100.7583 21072.3589 22736.3460 938.3697 1049.0052 O-Palmitoyl-L-carnitine 85 16647857.8500 16354557.2500 17160494.4500 482722.1353 621770.6384 852179.2428 4594825.3830 13191779.7400 4627378.2480 31536879.4900 30004984.8900 25418147.2800 24841494.0800 33567693.0400 31013222.8400 30286109.5000 25674494.5300 19781613.9300 13794034.2100 15076661.2600 15615839.6300 12809043.7000 13400773.6400 12857996.8700 5266878.8110 9879691.1310 6085982.9990 9283924.9650 10068644.9800 10384143.1000 14858953.8900 13932345.4400 13873476.8000 2259.8552 3608.4840 59393.7066 62702.2297 53673.0916 59427.7902 59381.7126 60413.7606 1088.4837 1556.5602 O-Paullinoyl-L-carnitine 85 224748.4981 222612.3998 216088.9988 78826.7161 75335.9831 112336.6038 146455.6073 184102.0059 110362.8591 1004694.4270 985566.8032 726296.2177 822387.0897 1002271.8440 879163.6687 506104.0416 711691.2477 396275.3212 273143.7861 198386.7386 230191.8134 222905.2832 236746.7715 268365.2453 137144.9067 222780.0981 193224.0742 208222.1785 244428.1368 298342.9704 330783.9850 319376.9909 301661.5924 914.3380 1145.4837 14274.4243 14588.0471 6642.3840 12685.5459 6079.4413 11426.9500 768.6819 749.1368 O-Pelargonyl-L-carnitine 85 74250.5829 58704.2165 67168.1141 83566.7735 50948.4014 119940.4636 34797.0899 64160.9388 37336.0224 139423.0136 123863.7157 134934.5403 135252.0565 103094.6374 98780.7411 65031.7458 43597.9538 35247.9806 86820.7530 61029.5884 45645.6372 125412.0093 147846.3079 159781.0138 112094.3812 147476.5680 111651.0257 75182.6388 58139.7050 62276.1842 85327.4646 80639.4717 84874.0929 56117.2413 51986.6320 8275.2632 9071.0644 12307.6012 3303.6096 7580.4645 3772.4632 12517.8201 8168.5966 O-Pentadecyloyl-L-carnitine 85 425489.6315 420861.3491 427811.0240 44440.2787 47273.1911 73705.3830 115952.1414 571479.2082 150851.0537 803532.2425 811946.7088 726931.2228 603182.5048 723601.7456 648152.4165 913363.3702 696345.7726 637827.7361 798912.5127 523395.6875 476740.5810 411422.2501 427797.0048 462970.3617 189471.8971 324332.1830 190479.7518 270666.3411 351989.3520 373175.6782 452987.3875 412616.4428 409745.6604 4091.0843 771.7646 17535.8936 16988.6182 11149.5009 12966.1142 10529.7109 16122.4266 1715.5544 677.4075 O-Propionyl-L-carnitine 85 36301235.6300 47054392.3400 42709990.7900 50586804.9100 48123524.3300 47317629.8600 9869781.4790 45085582.2600 13124233.2000 4641189.3550 4511772.0040 4406594.1620 4745686.0550 5483002.3720 4683512.5790 3168557.5670 1943229.5790 1713226.8870 56272918.1000 29243981.5600 27421810.6100 19886255.9700 13229347.3700 9480488.8840 18943433.1000 16295417.1200 21777473.8100 11731815.0900 7139271.4100 7137907.7230 53432624.7500 49465691.4500 51572128.7300 3125.5359 615.8203 104763.5946 101121.2254 87477.9285 93599.4208 84890.3454 93697.7851 997.0681 1724.8530 Ornithine 70 13701339.0400 18183894.6100 13105180.7200 18213420.5700 15220925.8700 16219883.8300 24576208.9600 15239021.5000 18826698.2200 41365894.2700 33417200.7500 33670128.3300 27762828.0300 35513476.8000 34093963.1000 38939282.1300 34464938.3000 31217823.7100 18720711.8000 14680278.0300 18391666.2600 25316193.4000 19731473.0100 21515740.1100 21127014.8500 21889539.3800 15492002.3100 22847508.4400 30179298.9600 33684771.7500 12487000.9700 11470600.6500 12457663.2200 12699.3627 55462.5449 16638066.4800 1425629.8260 17392791.1400 1521847.8310 16821182.6000 1381151.2030 25233.4594 99483.6260 O-Stearoyl-L-carnitine 85 2056940.9590 1979077.9140 2150403.3740 190268.3252 237005.0035 349839.4291 944199.4628 1681876.1040 780391.1389 6932072.5980 6461899.9560 4743481.6990 5918489.7450 8533920.2830 7326667.7880 4026036.7340 6601284.3990 3845699.5660 2122822.1130 1717892.4950 2134183.0080 1750137.2590 1722984.8360 1775641.1940 1158697.4370 2350900.2320 1617598.4290 1564081.7300 1720579.4360 1863260.0240 2127076.4650 1955909.7710 1833153.3620 2738.6568 2707.1353 28865.3787 29453.1072 26355.2243 30162.3628 25059.4872 24170.0246 3781.9227 3956.1089 O-Tridecyloyl-L-carnitine 85 157935.5908 180665.0222 165488.7292 72007.4131 86320.0657 90198.1001 56546.7751 205383.6512 70348.9765 107459.6694 105092.2454 106216.2901 92261.5340 68183.0575 63430.4148 79027.2521 79108.2055 68636.2748 317374.3124 173400.0367 154485.6784 161442.6711 138894.2387 149271.1946 100159.9471 95166.0375 93974.5534 79721.2571 68471.1582 60171.4417 211604.2028 189182.2663 207660.4668 2957.9773 1815.0049 39374.9116 77264.0289 108067.7137 9242.9181 77505.6426 30847.4517 2497.3181 1055.3421 O-Undecyloyl-L-carnitine 85 70128.1095 80868.5998 68147.6043 39275.5632 39568.9445 63168.2956 26131.4484 73592.0146 30042.3518 56550.0468 53330.5094 46870.8080 53338.9058 30483.3132 31070.8272 30710.7156 30677.3143 23703.4468 117047.3786 62922.4585 54409.6418 78446.8957 77631.2212 79378.2428 49589.7179 57182.2474 57529.6195 53131.6993 39595.0956 30242.3815 87792.6363 87193.4202 83738.6386 9496.0950 6403.8985 5702.6551 5287.8357 5853.7193 5803.4799 4545.0316 5046.2475 1730.1385 1107.1566 O-Valeryl-L-carnitine 85 55607306.2800 86347766.1700 66244684.1500 56262034.7300 40149866.5500 37311297.3500 13196203.2900 94314910.9500 17003858.5200 6023912.0370 7656178.7460 6789080.6680 5355475.7770 7708445.4900 5727912.4690 7498488.0120 8155146.0730 8725437.5430 97525891.5200 65068232.5300 58819853.2600 8532546.8580 5244962.4110 4792198.4130 6692673.7000 5399124.5880 8790100.8880 7153060.5850 5487835.3140 6324804.5110 106839462.3000 104008343.2000 104131433.3000 11340.2418 9857.1233 841524.5699 1201554.0710 1030805.5250 1220597.0580 1026363.3420 783872.0984 35543.4140 32558.4688 pABA 120 2328.1120 8719.9769 7327.4622 16276.8641 19836.0871 11222.5198 27013.1784 8278.8999 14160.9047 81481.5545 96152.6490 88387.2913 93600.2531 124637.6078 165696.7140 148709.6524 206329.4329 178044.7948 10177.2163 5732.1171 23730.3995 15187.1974 15063.7682 32245.5718 7613.3555 31053.8865 8887.9742 27418.5471 51699.9547 65435.0287 9716.7300 3037.4189 1249.0574 2706.1148 5521.0064 466090.1748 133293.3116 382262.0535 136332.9105 402512.4919 127819.5494 77440.8949 51400.2209 Pantothenic 202 13292764.5600 15505013.3400 14345035.5100 13798789.0200 13659743.4800 15451466.6500 12652622.4900 13882376.2200 14360036.5700 9893756.3250 8018461.8470 9181160.2750 8408178.0600 8259467.6960 7565448.1090 8072239.4750 4733262.3870 4972851.4220 12658600.2300 14778601.2300 12797753.5900 14740284.8600 12653328.7900 12665183.9800 13389251.8000 13114854.6600 12227717.9100 11479470.4900 9738191.4890 8349223.9000 17341257.5200 16367730.6500 15079890.7300 11627.0939 26003.9530 1189301.8040 1276200.2660 1210567.2800 1126814.7590 1188510.0730 1044995.0860 7768871.1700 6173227.1130 Penicillin G 289 POS 10930275.4500 23030142.0700 15408859.4700 19507274.4200 17278206.0700 15934686.5800 15379800.8600 16712523.6700 15640815.8500 15523288.1000 10867258.7400 15546668.4700 20339328.6500 16006899.8600 21662192.1800 23241897.6900 23696601.6200 18673335.7700 19538073.1100 11294385.5100 18147124.8800 16523635.6900 12226306.5600 11843448.8100 19738597.7700 12291791.8500 11969180.9900 18123068.0300 11288926.0400 12310849.3000 13656224.1300 10776372.2100 15737112.3100 2856.8388 3208.4073 80740364.2200 92545619.4800 60055989.5300 90138003.0800 73886204.5000 100232650.0000 3902.6241 813.6090 Picolinic 78 POS 95456.7925 140555.2689 101463.8347 184609.3902 115660.2353 138852.6558 94191.8059 138525.2364 107182.8809 102122.5530 82626.8337 103163.1085 130301.7571 110663.2179 122579.2807 142747.3789 142292.4556 109224.3823 133044.2796 95212.3343 85510.5696 139427.2471 102716.2595 111698.4705 145873.8953 100156.0114 133775.4232 138099.2510 120999.4830 105572.7733 78977.8068 82021.0560 85748.6345 26168.2638 23254.2770 334373.2384 245589.2197 288441.1884 246369.0400 279038.7791 279867.9838 529814.7316 583662.7258 Picolinic 96 67041.6770 147556.1522 112535.3550 259914.4473 237028.8886 98219.9752 74900.9469 131438.3230 89637.8385 124346.4428 65537.8147 199316.2697 127408.7008 104046.6560 237724.3364 221820.4262 120879.7769 212945.9747 102268.8345 192605.2612 200447.6457 145854.7658 191633.8526 72350.6306 253687.0378 250731.0429 109286.4434 133628.2341 86923.1013 101362.1198 118087.1461 84109.2734 206504.4760 25667.2467 27894.7537 413010.1591 345915.9902 389786.5759 314831.1783 261627.5232 395830.4426 706356.0957 633278.4346 Proline 70 17550610.3700 19517625.8400 18482183.6400 18316108.7200 17852447.2100 17906239.9000 16880203.6300 19631685.3500 14588430.9500 25214986.7400 25272796.3100 24551347.2800 22847923.9800 24452658.0600 23698898.3700 23680132.4300 18917287.5500 17970325.6500 12782729.2600 12323767.1700 13515342.0000 22017948.5400 21730074.6600 21072270.2300 20073023.1800 24087158.3100 20428050.0700 21219448.8900 24692187.0700 25938864.7900 10920003.1600 9985560.9710 10248810.0700 934.2336 829.0835 8666027.5270 7538164.3540 7958285.4310 7329981.2120 8257069.7000 7472198.4140 7842700.0220 6845260.5920 Puro Heavy 121 1642.2385 3471.7493 2069.0174 3270.3608 2733.6117 6863.5620 1393.4507 1379.8010 1964.6229 2553.3696 1318.9911 2614.1195 908.2516 1826.0996 2538.8649 2294.6691 541.3248 5505.8780 1866.1052 922.8866 1751.5515 4570.5331 2060.4412 1852.3499 2091.7588 2045.5530 3971.3965 1607.3243 1446.6180 2616.4853 3899.5547 1468.7469 1695.2872 812.2867 512.3244 1458.9654 4264.6702 966.1504 885.2386 641.4858 902.2513 1593.8977 1228.6648 Pyridoxine 134 4960531.4710 7835716.6900 5769571.0080 6688896.6830 5906851.6480 5415614.5060 4770651.7540 5757490.3940 5512880.0350 5313034.7550 4763405.5670 6041688.6370 6122734.9840 5281852.7570 6223218.1960 6191905.5640 5542363.4820 5065697.9390 6101934.3910 4354477.4600 4428302.1950 5909494.1030 4724331.5890 4756612.0980 6424185.7820 5565207.7410 5225595.9250 6274808.0500 4307853.9470 4996925.2490 4856624.0160 4301346.1680 5142142.8660 456.4310 227.2082 15481227.3100 17087021.7400 16327582.7700 16380457.4600 16376453.6700 15743729.8800 33305960.2600 30143467.8100 Pyridoxine 152 5806844.0990 10499881.9500 7208740.5240 8480952.4520 7919270.1270 8209298.6810 6174469.2030 7744252.8050 6449547.9180 7103808.3350 6172746.6960 7570521.6190 7998375.1990 6913434.4140 8432725.1930 8402326.3280 7471776.7280 6534669.1420 7595424.9290 5960991.2850 6356734.4300 8103111.4680 6291007.4590 6823361.1680 8071288.8040 7559938.4790 6903922.2460 7803507.9810 5934848.4440 6766135.7430 6420765.0480 5529895.9910 7004455.4110 33879.1610 13236.5414 23293627.6700 21119109.9300 21452228.9300 23229034.3200 21666388.3200 20506379.2600 45576608.9100 42922134.9400 Pyroglutamic 84 256695328.7000 271777873.7000 243004791.0000 292912760.4000 268569974.5000 248550659.7000 212393396.9000 248923986.0000 226438983.5000 226440714.4000 198698658.0000 219249845.3000 194837370.4000 226678764.3000 222904311.7000 222676562.2000 250020327.2000 230589848.9000 225754601.2000 225956758.7000 210803472.7000 237323359.6000 202335467.7000 192408216.0000 205326230.9000 182542153.6000 179514760.7000 212763613.6000 212650009.6000 211253396.4000 277036033.7000 258172772.4000 269500852.5000 2014.1548 3773.1216 172686453.5000 10060878.4300 150798755.5000 9170211.8260 160186893.9000 11205806.9200 31900919.5200 27709927.6700 Rotenone 213 2181.1383 5040.3914 1741.1144 1704.4403 1920.3728 2898.5831 2814.1131 1776.5032 6286.4266 2009.0335 2680.9970 1003.5890 1442.0399 2197.4474 3694.8383 3523.5487 3342.1040 2107.4037 2235.5737 6591.5675 2965.6442 1562.8989 4039.7177 1831.8867 1442.3977 3510.1950 1026.7035 2748.8967 4951.3168 2750.7506 4478.6825 5314.0165 1647.9516 2234.6252 875.0010 2469.4093 509.1207 2177.1016 813.4515 778.9223 6383.3663 2107.3173 1371.1784 Sarcosine 30 571160.9470 580739.4858 604301.7150 496890.3802 525434.3231 527569.2667 2906.2347 513869.7557 521044.6525 603820.6641 602474.7086 533501.0069 601803.8906 561758.9131 620186.7827 595071.5701 596150.1313 455150.4705 437368.7764 1125.7885 553678.2690 577335.9533 521802.1953 559287.2973 523894.5179 543786.6923 582074.7607 632947.2645 483178.2556 508850.2306 526184.8522 163.6435 2126.2046 Sarcosine 44 3909.0900 3891.5084 2643.0241 3350.2251 4743.3679 2580.4085 3346.9973 2156.0177 1507.8883 3196.6503 3198.7364 6291.8255 500875.7901 3814.2300 3068.1152 11474.9927 4782.0865 4447.9181 2381.5463 14929.3870 2448.9609 303.8031 18588.4122 48122.6525 3344.8279 46128.3939 3954.5375 14736.4040 Serine 60 12897393.9100 19310711.8800 14285143.0800 17781986.8300 13573257.0600 14483780.8800 31202232.3500 20956281.6500 24798369.1600 36630533.2500 33267836.3200 35371954.7400 34654751.3400 30347110.4200 28921565.4600 31482854.0400 23914904.1600 19374457.6200 27877788.5000 24750296.6400 24889548.3500 22291636.9000 27041517.5300 28982788.1400 23478547.2800 29330140.8400 21584772.2800 34186990.4200 44910065.0600 45828782.8900 20283961.9700 18678331.9200 19521856.9700 2485.8835 5110.9381 12152250.1700 10444622.1100 11238662.9300 9937270.3810 14288310.0300 11198353.9400 10175276.7900 9917565.3540 Thiamine 122 20934867.5800 28268932.6500 22070225.4200 22237494.9600 21897163.7300 23337674.2800 28799522.5700 23245457.6900 26940071.8400 20806046.0000 17130549.1200 10368999.6100 17799536.7100 9347719.9910 19004782.3100 20586556.7700 17372831.4400 17282094.2900 22774534.6700 26711394.0000 30047937.4300 26197579.4900 20525043.7500 21469333.8900 22313099.2300 23307968.9900 18373269.2100 21356513.6700 14024934.9000 23363777.2600 23703716.7000 23158755.1200 24990852.9700 712.8960 1861.0179 14173067.0400 12647534.4700 13487475.3200 12104093.2500 12577387.3100 12558838.6300 29242357.8400 27953911.3700 Threonine 102 2968916.1640 4011525.6450 3222259.9630 3702997.3360 3335013.1580 3635101.1230 7552871.4860 4326562.0300 5810158.1710 10013568.5600 9614420.7270 8942347.4180 9364534.3570 9054918.7490 8678486.9420 7712210.4210 6912055.5300 5521946.2670 4273280.7800 4367130.4410 4700218.0500 5210181.8420 5981283.7570 5931968.4550 5508869.1470 7435266.4560 5429282.3460 8317281.4290 10296353.3800 11345977.3100 3072108.8140 2918500.8590 3196412.7660 18835.2048 11084.9620 5612039.0610 4839000.9310 5298294.2060 4768758.5860 5216696.9340 4788955.1710 13666030.9400 12131673.2800 Threonine 74 POS 5183668.3950 6569424.3780 5927735.9740 5980622.4510 6151165.6530 6209315.9460 13049822.6100 7583488.7180 10183536.7900 16372124.6000 17393947.9000 16435363.8800 15809682.7300 15503235.1500 14313990.1200 13999045.7700 12412077.4800 9593293.6160 7558956.9200 7858949.7900 8446814.7090 9081898.2790 9589154.6000 10675976.9500 9340219.3370 12425777.4000 9650704.0160 14178713.4800 18319163.8600 20154645.2000 5584431.6870 5119181.7100 5750840.1450 29921.7131 26445.7863 9947757.6880 9002573.1900 9973122.6020 8468598.2550 9830908.7610 9054455.9380 24752185.0400 20943404.1500 Thymidine 127 27400.2339 27275.1945 25465.9028 18315.6711 28212.5700 28496.4960 30648.4323 36070.0519 20556.6915 29117.0391 17268.2616 29363.2165 29296.6411 23989.7136 23783.5228 32656.5439 28179.6038 31907.2915 19558.4172 14997.9806 14640.2067 25976.6763 21448.8066 19410.4153 23895.6335 21719.5782 18591.4898 28011.0039 25396.7048 31064.4539 13540.5904 11474.1367 11071.7221 3949.9757 4002.1855 11857.4099 17831.1137 11217.6649 16571.3319 11124.8639 18683.9916 338257.9840 299427.1642 Thymine 84 36831.1530 11447.3308 20755.5363 22813.8806 32292.3120 18970.7907 36461.7604 7622.0355 20431.5484 21905.0305 23217.8406 15961.9325 22255.0412 10115.6445 15477.7340 14931.9148 45481.3593 23484.5013 35833.9600 8716.3323 11125.4993 15270.1573 10701.0525 16339.7250 13617.2873 14423.2493 18773.0293 12116.8682 14422.7275 26605.2038 2933.6851 18439.0907 17102.3407 12366.7884 23151.2340 9591.7792 3738.5745 3513.7706 5180.9740 840.7007 5985.0743 71987.1131 73637.4173 trans-4-Hydroxyproline 68 39666866.5500 54652009.8400 41344222.0200 52208684.2600 42485448.6100 42958117.0000 61928478.8700 54171324.0700 50788235.3200 72704656.0700 71531306.1700 70101718.2500 70940391.1600 65991354.9000 65618847.2800 66420302.4900 52374189.8500 46588423.5500 66375700.8900 54925691.6400 60593805.6000 46014427.1100 50187942.1000 50553699.6800 49480123.5300 57266807.9200 48358362.1400 62946514.8400 76105331.1000 79038164.7100 50635005.3100 46982192.4400 51118312.2900 5020.8222 2439.8016 54534320.9800 47038496.9800 49418737.8300 47748078.6500 50509956.3400 46956064.7000 5201.9902 2575.6599 Tryptophan 118 6474036.5540 8129049.8980 6430629.0970 7374643.3490 6723201.6430 7236630.3030 17775817.9800 8600333.4170 13566299.8100 26650336.1800 24251290.9500 23503594.4100 21771509.3200 22079902.0300 20135599.8600 20178625.1200 14449775.9000 11932357.8300 8982917.3150 9709082.5110 10673754.6200 12793202.1500 15210770.6100 15185147.7600 13997089.8500 16368025.4500 12098585.0900 19354734.7300 27371927.4600 27377001.2900 7353614.4040 6864393.4570 7616461.8150 5481969.3550 4475579.0300 4394391.4420 4460417.8690 4766145.1400 4631433.8490 8035930.2410 7286027.5430 Tryptophan 146 18240384.0700 24416173.7200 18965320.7300 21515993.7400 19960815.8900 20825775.9100 54527274.7400 25060428.6600 40465082.9200 73546562.6900 69764464.4400 66010632.8700 62766301.3000 62400729.4900 57633405.9200 56737368.1700 41801181.2200 37160462.3800 27018482.7700 28294054.2700 30603883.8800 38360148.0400 44651662.8600 43370570.7200 39359279.6700 47475418.7600 34202691.0600 58103869.6900 74736134.2600 73888398.6900 20776964.2700 19883709.4700 22546208.9600 726.9705 1205.7608 15218462.5000 13292721.4000 13819307.7000 13782489.1600 13965601.0000 13993913.5700 23627949.5500 22763882.5500 TVB-2640 386 TVB-2640 412 718.9716 787.7548 485.6421 652.6761 1510.2532 545.4160 451.5420 417.5859 842.8948 198.4801 204.2641 891.3754 1120.6117 1247.8988 714.7158 202.5592 489.4638 294.2716 623.3898 730.7136 851.5192 208.4624 1311.0903 629.2550 234.7168 448.2301 1049.7568 197.3812 261.8901 203.0129 231.0435 475.9151 249.6962 426.1196 598.1166 TVB-3166 116 12316.9323 7526.9472 9191.2107 9805.6727 5009.8305 11801.7839 20123.3813 10792.0334 8958.3125 9562.1804 9046.7511 11949.5942 33443.4290 9468.6848 10791.5408 7798.6132 11100.8119 8606.0035 14021.5319 20677.9971 10856.6469 11174.8126 7089.0992 9361.1184 12481.1124 5392.2437 22971.7776 5606.7851 6691.1046 6490.7084 8649.6245 9440.6301 8153.2257 3401.9415 6523.9461 10112.3817 1935.9527 3756.3881 2338.9576 2775.9754 3897.8144 1538.7936 932.2807 TVB-3166 342 532.9096 255.5233 504.0427 309.5128 863.7596 211.0233 74.3603 565.7039 657.1037 461.9732 465.8941 213.8949 1171.0297 722.0010 1315.3096 222.7951 840.3285 Tyrosine 123 16138301.8200 21118729.8900 15478137.5600 17352249.2300 16062024.2900 18326825.9700 42944034.8700 21021231.9300 29482611.7700 58974734.3300 60314385.3500 54699261.8200 51894414.7000 50639979.7600 50437534.9400 45693278.9800 34586761.1400 27538430.1600 20027980.5400 19855904.5400 23204391.6900 28987724.4900 37839503.8900 33914103.9500 30688644.4800 40179895.5000 30387142.5800 43956109.3000 60831921.0500 66227971.2200 17417282.9700 17360647.9400 17592257.7100 621.3653 1097.7062 27230627.3400 22001016.5800 26041425.5200 23403289.4900 25729254.7300 23412072.3000 42965377.8900 34065090.4500 Tyrosine 136 21007919.5900 27132555.5900 18336143.3800 23974780.3800 19265870.0100 23741993.2000 56039720.3200 26576799.5100 42833370.1000 78363309.1900 76296796.7900 65857193.6100 65646926.2300 65101069.9500 60165342.2300 59656762.1300 46835062.4800 34867834.5100 27837376.5200 27431461.9900 30775615.7700 35882657.1300 45853366.9700 44708111.0200 39175805.0600 49463638.1600 36326025.1800 54466959.3000 74277850.9800 79583508.5000 23300062.9300 22964669.9600 22876121.1300 3392.5185 2548.8762 33637155.1300 33079010.6600 34745843.5200 27021664.4100 36228855.0400 31740332.1100 59571148.0700 50952025.8500 Uracil 70 609783.1189 356142.7387 184191.7728 560966.6627 868973.0798 380550.5017 416259.7514 726331.3762 509705.8704 175891.7979 501014.3045 510953.8367 346923.9515 653259.9796 691809.8954 463561.2695 523642.4089 835873.3291 158143.1499 477065.7173 479726.9211 228960.3861 646515.7581 665258.7820 436241.6095 1026557.0120 209000.6351 915821.8740 507526.8740 367206.4338 232459.8455 398340.1724 425751.2195 267533.3287 329747.2578 71791.4007 34018.0703 191580.2276 158736.7601 44979.4679 221273.8798 148460.2705 38080.5750 Urea 44 2837222.1120 4734861.5030 3248314.2840 3925974.5970 3418431.4070 3257462.8940 1837417.0610 3145684.2380 2169243.6060 2150003.5470 1979976.2040 2295208.5190 2284677.6340 2404798.8270 2652775.3330 2698895.9370 3097141.6720 2998397.5890 3644843.8460 2402714.7580 3125658.0760 2451026.8730 1812479.3340 1908862.7470 2408089.3230 2155885.0980 2216029.6290 2019178.9770 1702037.3770 1982548.6880 3967462.8480 3626334.9990 4288635.4230 82727.8693 128571.4970 6169959.2930 784856.0990 5381186.2410 829239.4117 5678906.5200 898885.3787 86123.6356 27522.1390 Valine 55 4811983.6600 5731975.9390 4735971.1510 4887471.0700 5179604.6010 5655478.8360 14252966.4400 6639230.9260 11343898.2300 18675856.0400 18665518.4900 18654145.3000 16759731.4300 16719051.2500 15754390.6300 15021950.2300 11670781.5500 10103993.3800 6230134.1120 6989055.6310 7855569.6790 9756524.9280 12081862.0000 12691057.2000 10459844.9900 13493052.6700 9621938.2960 15538415.4800 19304935.6200 20310711.1500 4821584.7760 4404776.7840 5190917.2820 327.1866 273.7462 8750353.3840 7046338.3510 7010859.9020 7109299.6270 7340915.0400 7276402.8060 18224326.2900 15275653.7000 Valine 72 14288239.9400 15443341.1500 14299500.3900 15086049.7800 14030610.1100 15973928.1800 39124987.9300 19704476.4200 31262890.4000 51962198.1700 50506748.9500 46314064.2500 46966956.9900 46582699.2200 42664036.8200 42968611.8900 33022770.7400 26359706.9700 18177888.6800 20032464.1200 21121523.5300 25784450.5100 33262159.5300 32648031.9100 31525900.8700 35547623.5100 26891981.8600 40573870.5900 52828162.3400 54358952.2000 13170994.4400 11979114.2300 14445853.2000 3405.0363 10886.9901 22970330.1300 19058978.4800 20094560.4100 18974244.2800 21221457.3000 21047848.4100 45052694.1900 44544774.1400 VY-3-135 355 1682.6705 2268.5546 743.4626 1022.5602 876.4267 504.1612 521.6405 4052.4207 1511.3559 495.3395 1448.4236 716.8748 237.8260 1249.8605 1035.3005 1621.0487 761.0859 33675.0561 305.4564 776.7354 248.9655 507.1927 249.8145 475.2186 262.8552 1219.7593 624.6261 1512.8875 256.7722 2228.4469 1416.8029 1976.5662 730.2811 VY-3-135 412 31862.0319 58051.5445 14798.2468 33471.3511 27937.8243 35346.8510 25380.5272 230607.4061 22894.2502 14159.0275 43476.9347 10631.6138 26230.0391 28914.1405 45472.0494 28584.3007 33419.1384 25997.4610 1187196.4010 36974.0561 25450.2911 21407.8329 28297.2686 17294.8699 31205.4715 26286.8304 23990.9418 29462.8271 20372.8385 22713.2447 48149.4912 32060.7898 19331.6921 2110.9946 1892.2830 47080.8234 10756.3443 5514.1078 21714.7550 3370.3885 22108.8476 4161.1619 2648.6044 VY-7-137 233 446.0483 1791.2139 441.1207 448.4866 284.3941 918.4363 449.3734 1301.3298 714.3755 691.5768 679.5647 1698.8302 219.7529 474.5477 577.2479 2047.8834 701.4475 633.2371 974.3956 253.1013 750.7886 6229.2643 671.2647 1296.8837 616.0035 780.3896 513.3681 471.0475 297.9585 244.2962 VY-7-137 508 52821.3889 46314.3440 55473.4464 49375.6170 44161.2401 54388.8597 81852.7993 45391.9630 67881.5755 117099.0827 113874.2783 79934.3701 110191.4157 85596.9415 80561.6560 82427.7444 101466.9762 69902.0205 48400.3167 64587.9445 68380.7237 99718.8822 74958.2282 73839.0384 153512.6962 90980.7016 75930.1227 87563.0687 107965.3065 114208.5383 61639.4285 53383.8131 40018.5995 1269.4358 1230.7456 27208.2606 10663.3699 8680.4628 10315.9961 12745.1768 15023.8327 1189.0334 1019.0176 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 Acetylcholine 87 187 C01996 7.96 Acetyl-CoA 303 444493 C00024 5.53 Acetyl-CoA 428 444493 C00024 5.53 Adenine 119 190 C00147 3.35 Adenosylcobalamin 147 70678541 C00194 5 Adenosylcobalamin 341 70678541 C00194 5.02 ADP 136 6022 C00008 7.39 ADP 97 6022 C00008 7.38 Alanine 30 5950 C00041 6.29 Alanine PAR POS 5950 C00041 6.32 AMP 136 6083 C00020 5.97 Asparagine 87 6267 C00152 6.67 ATP 136 5957 C00002 8.25 ATP 232 5957 C00002 8.25 Beta-Alanine 30 239 C00099 6.71 Biotin 209 POS 171548 C00120 1.68 Biotin 227 171548 C00120 1.68 Carnitine 102 10917 C00318 5.39 Carnitine 85 10917 C00318 5.39 Cerulenin 207 5282054 C12058 1.56 Cerulenin 89 5282054 C12058 1.56 Choline 60 305 C00114 10.04 Citraconic 113 643798 C02226 2.76 Citrulline 113 9750 C00327 7.04 Citrulline 70 9750 C00327 7.04 Cyanocobalamin 147 5311498 C02823 4.39 Cyanocobalamin 457 5311498 C02823 4.42 Cysteine 76 5862 C00097 7.17 Cysteine PAR POS 5862 C00097 6.83 Cytidine 112 6175 C00475 4.79 Dimethylmalonate 101 7943 1.58 Doxycycline 321 54671203 C06973 2.71 Ethanolamine 29 700 C00189 11.79 Ethanolamine 44 700 C00189 11.8 Fasnall 218 16230362 1.87 Folic 295 135398658 C00504 7.73 Formyl-CoA 428 3082032 C00798 6.22 GABA 87 119 C00334 6.72 Glutamine 130 5961 C00064 6.57 Glutamine 84 5961 C00064 6.57 Glycine PAR POS 750 C00037 6.91 GSH 290 124886 C00051 6.11 GSH 76 124886 C00051 6.11 GSK2194069 344 67376285 1.54 Guanine 135 135398634 C00242 4.97 Guanosine 152 135398635 C00387 5.28 Histidine 110 POS 6274 C00135 6.43 Histidine 83 6274 C00135 6.43 Hypoxanthine 110 135398638 C00262 3.83 Hypoxanthine 67 135398638 C00262 3.84 Inosine 137 135398641 C00294 4.3 Isoleucine 69 6306 C00407 4.41 Kynurenic 144 POS 3845 C01717 1.66 Kynurenic 162 3845 C01717 1.66 Leucine 86 6106 C00123 4.14 LW6 135 16124726 2.18 LW6 180 16124726 1.61 Lysine 84 5962 C00047 12.32 Malonyl-CoA 303 644066 C00083 7.86 Malonyl-CoA 428 644066 C00083 7.86 Methionine 104 6137 C00073 4.59 Methionine 61 6137 C00073 4.59 Methotrexate 134 126941 C01937 4.9 Methotrexate 308 126941 C01937 4.72 Methylcobalamin 147 123134034 C06410 9.12 Methylcobalamin 636 123134034 C06410 Myristoyl-CoA 428 11966124 C02593 2.79 N-Acetyl-L-methionine 133 448580 C02712 2.2 N-Acetyl-L-methionine 144 448580 C02712 1.66 NAD+ 428 5892 C00006 6.08 NAD+ 524 5892 C00006 6.08 NADH 348 439153 C00004 5.96 NADH 649 439153 C00004 5.96 Niaciamide 106 936 C00153 2.76 Niaciamide 80 936 C00153 2.76 N,N-Dimethylglycine 58 673 C01026 4.82 O-Acetyl-L-carnitine 145 7045767 C02571 4.11 O-Acetyl-L-carnitine 85 7045767 C02571 4.11 O-Acyl(17:1)-L-carnitine 85 1.56 O-Butyryl-L-carnitine 85 213144 C02862 2.96 O-Caproyl-L-carnitine 85 3246938 2.76 O-Capryl-L-carnitine 85 11953821 C03299 1.64 O-Caprylyl-L-carnitine 85 11953814 C02838 1.65 Octanoyl-CoA 428 445344 C01944 2.99 O-Enanthyl-L-carnitine 85 129661765 2.46 O-Erucioyl-L-carnitine 85 6441570 1.52 O-Formyl-L-carnitine 145 4.69 O-Lauroleoyl-L-carnitine 85 88861956 1.62 O-Lauroyl-L-carnitine 85 168381 1.61 O-Margaroyl-L-carnitine 85 168310572 1.57 O-Myristoleoyl-L-carnitine 85 129691961 1.59 O-Myristoyl-L-carnitine 85 53477791 1.59 O-Oleoyl-L-carnitine 85 46907933 1.54 O-Palmitoleoyl-L-carnitine 85 156908005 1.57 O-Palmitoyl-L-carnitine 85 11953816 C02990 1.56 O-Paullinoyl-L-carnitine 85 71464507 1.53 O-Pelargonyl-L-carnitine 85 145722200 1.66 O-Pentadecyloyl-L-carnitine 85 88333694 1.59 O-Propionyl-L-carnitine 85 188824 3.47 Ornithine 70 6262 C00077 11.57 O-Stearoyl-L-carnitine 85 52922056 1.53 O-Tridecyloyl-L-carnitine 85 3072472 1.62 O-Undecyloyl-L-carnitine 85 129884376 1.64 O-Valeryl-L-carnitine 85 16226475 2.78 pABA 120 978 C00568 3.83 Pantothenic 202 6613 C00864 2.77 Penicillin G 289 POS 5904 C05551 2.76 Picolinic 78 POS 2.76 Picolinic 96 1018 C10164 2.78 Proline 70 145742 C00148 5.17 Puro Heavy 121 439530 C01610 1.45 Pyridoxine 134 1054 C00314 2.79 Pyridoxine 152 1054 C00314 2.78 Pyroglutamic 84 7405 C01879 3.6 Rotenone 213 6758 C07593 1.53 Sarcosine 30 1088 C00213 6.29 Sarcosine 44 1088 C00213 5.5 Serine 60 5951 C00065 6.96 Thiamine 122 1130 C00378 10.35 Threonine 102 6288 C00188 6.15 Threonine 74 POS 6288 C00188 6.15 Thymidine 127 5789 C00214 2.76 Thymine 84 1135 C00178 2.75 trans-4-Hydroxyproline 68 5810 C01157 6.18 Tryptophan 118 6305 C00078 4.69 Tryptophan 146 6305 C00078 4.69 TVB-2640 386 66548316 TVB-2640 412 66548316 1.53 TVB-3166 116 72947731 1.54 TVB-3166 342 72947731 1.53 Tyrosine 123 6057 C00082 5.54 Tyrosine 136 6057 C00082 5.54 Uracil 70 1174 C00106 2.66 Urea 44 1176 C00086 4.07 Valine 55 6287 C00183 4.99 Valine 72 6287 C00183 4.99 VY-3-135 355 1.52 VY-3-135 412 1.53 VY-7-137 233 1.56 VY-7-137 508 1.52 METABOLITES_END #END