#METABOLOMICS WORKBENCH dmukha_20240821_165716 DATATRACK_ID:5145 STUDY_ID:ST003435 ANALYSIS_ID:AN005643 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 Metabolomics analysis of zebrafish embryos treated with rotenone, Fasnall, ST:STUDY_TITLE TVB-2640, and GSK2194069 ST:STUDY_SUMMARY To compare the metabolic effects and toxicity of Fasnall with rotenone in vivo, ST:STUDY_SUMMARY zebrafish embryos 48 h post-fertilization were exposed to a drug-containing ST:STUDY_SUMMARY medium for 6 h. Rotenone at 25 nM is lethal to fish embryos, while 5 nM ST:STUDY_SUMMARY concentration leads to a ~15-fold lactate accumulation. Similarly, Fasnall ST:STUDY_SUMMARY treatment increases lactate content, although the magnitude of the effect is ST:STUDY_SUMMARY significantly lower. Unlike 5 nM rotenone, Fasnall treatment does not cause ST:STUDY_SUMMARY visible phenotypic changes in the yolk. The zebrafish model suggests that ST:STUDY_SUMMARY Fasnall acts as a Complex I inhibitor in vivo. 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 Fish SU:SUBJECT_SPECIES Danio rerio SU:TAXONOMY_ID 7955 SU:GENDER Pooled #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-Blank.mzML SUBJECT_SAMPLE_FACTORS - 24 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 49 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-Blank (3).mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 48 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 36 13-1 Rotenone 1 nM Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:1 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-13-1 Rotenone 1 nM Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 37 13-2 Rotenone 1 nM Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:1 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-13-2 Rotenone 1 nM Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 38 13-3 Rotenone 1 nM Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:1 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-13-3 Rotenone 1 nM Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 42 21-1 Fasnall 20 uM Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-21-1 Fasnall 20 uM Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 43 21-2 Fasnall 20 uM Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-21-2 Fasnall 20 uM Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 44 21-3 Fasnall 20 uM Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-21-3 Fasnall 20 uM Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 45 25-1 Fasnall 40 uM Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-25-1 Fasnall 40 uM Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 46 25-2 Fasnall 40 uM Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-25-2 Fasnall 40 uM Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 47 25-3 Fasnall 40 uM Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-25-3 Fasnall 40 uM Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 30 05-1 GSK 40 uM Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-05-1 GSK 40 uM Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 31 05-2 GSK 40 uM Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-05-2 GSK 40 uM Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 32 05-3 GSK 40 uM Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-05-3 GSK 40 uM Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 33 09-1 TVB-2640 40 uM Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM TVB-2640 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-09-1 TVB-2640 40 uM Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 34 09-2 TVB-2640 40 uM Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM TVB-2640 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-09-2 TVB-2640 40 uM Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 35 09-3 TVB-2640 40 uM Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM TVB-2640 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-09-3 TVB-2640 40 uM Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 39 17-1 Rotenone 5 nM Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-17-1 Rotenone 5 nM Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 40 17-2 Rotenone 5 nM Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-17-2 Rotenone 5 nM Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 41 17-3 Rotenone 5 nM Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-17-3 Rotenone 5 nM Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 27 01-1 DMSO Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:Vehicle RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-01-1 DMSO Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 28 01-2 DMSO Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:Vehicle RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-01-2 DMSO Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 29 01-3 DMSO Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:Vehicle RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-01-3 DMSO Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 06 14 Rotenone 1 nM 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:1 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-14 Rotenone 1 nM 1.mzML SUBJECT_SAMPLE_FACTORS - 13 15 Rotenone 1 nM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:1 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-15 Rotenone 1 nM 2.mzML SUBJECT_SAMPLE_FACTORS - 20 16 Rotenone 1 nM 3 * Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:1 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-16 Rotenone 1 nM 3 _.mzML SUBJECT_SAMPLE_FACTORS - 08 22 Fasnall 20 uM 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-22 Fasnall 20 uM 1.mzML SUBJECT_SAMPLE_FACTORS - 15 23 Fasnall 20 uM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-23 Fasnall 20 uM 2.mzML SUBJECT_SAMPLE_FACTORS - 22 24 Fasnall 20 uM 3 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-24 Fasnall 20 uM 3.mzML SUBJECT_SAMPLE_FACTORS - 09 26 Fasnall 40 uM 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-26 Fasnall 40 uM 1.mzML SUBJECT_SAMPLE_FACTORS - 16 27 Fasnall 40 uM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-27 Fasnall 40 uM 2.mzML SUBJECT_SAMPLE_FACTORS - 23 28 Fasnall 40 uM 3 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-28 Fasnall 40 uM 3.mzML SUBJECT_SAMPLE_FACTORS - 04 06 GSK 40 uM 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-06 GSK 40 uM 1.mzML SUBJECT_SAMPLE_FACTORS - 11 07 GSK 40 uM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-07 GSK 40 uM 2.mzML SUBJECT_SAMPLE_FACTORS - 18 07 GSK 40 uM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-07 GSK 40 uM 2 (2).mzML SUBJECT_SAMPLE_FACTORS - 25 08 GSK 40 uM 3 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-08 GSK 40 uM 3.mzML SUBJECT_SAMPLE_FACTORS - 05 10 TVB-2640 40 uM 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM TVB-2640 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-10 TVB-2640 40 uM 1.mzML SUBJECT_SAMPLE_FACTORS - 12 11 TVB-2640 40 uM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM TVB-2640 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-11 TVB-2640 40 uM 2.mzML SUBJECT_SAMPLE_FACTORS - 19 12 TVB-2640 40 uM 3 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM TVB-2640 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-12 TVB-2640 40 uM 3.mzML SUBJECT_SAMPLE_FACTORS - 07 18 Rotenone 5 nM 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-18 Rotenone 5 nM 1.mzML SUBJECT_SAMPLE_FACTORS - 14 19 Rotenone 5 nM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-19 Rotenone 5 nM 2.mzML SUBJECT_SAMPLE_FACTORS - 21 19 Rotenone 5 nM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-19 Rotenone 5 nM 2 (2).mzML SUBJECT_SAMPLE_FACTORS - 26 20 Rotenone 5 nM 3 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-20 Rotenone 5 nM 3.mzML SUBJECT_SAMPLE_FACTORS - 03 02 DMSO 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:Vehicle RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-02 DMSO 1.mzML SUBJECT_SAMPLE_FACTORS - 10 03 DMSO 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:Vehicle RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-03 DMSO 2.mzML SUBJECT_SAMPLE_FACTORS - 17 04 DMSO 3 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:Vehicle RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-04 DMSO 3.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 Media, Metabolite extract 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 The zebrafish research was approved by the University of Pennsylvania TR:TREATMENT_SUMMARY Institutional Animal Care and Use Committee. Husbandry was performed in TR:TREATMENT_SUMMARY accordance with institutional animal welfare guidelines. Embryos from wild type, TR:TREATMENT_SUMMARY Tübingen zebrafish were collected within 15 minutes of fertilization. Embryos TR:TREATMENT_SUMMARY between 2 and 3 crosses were equally pooled and allocated to treatment TR:TREATMENT_SUMMARY conditions for all experiments. Embryos were reared at 28 °C in E3 medium (4 mM TR:TREATMENT_SUMMARY NaCl, 0.17 mM KCl, 0.33 mM CaCl2, and 0.33 mM MgSO4, no methylene blue) until TR:TREATMENT_SUMMARY treatment. Pharmacological agents were diluted from stocks at room temperature TR:TREATMENT_SUMMARY in E3 for 15 minutes before treatment. For treatment at 48 h post-fertilization, TR:TREATMENT_SUMMARY embryos in their chorions were transferred to clean plates with the TR:TREATMENT_SUMMARY inhibitor-supplemented E3 and incubated for 6 hours. TR:TREATMENT_COMPOUND Rotenone, Fasnall, TVB-2640, and GSK2194069 TR:TREATMENT_ROUTE Drugs were dissolved in the medium TR:TREATMENT_VEHICLE DMSO #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Zebrafish embryos were combined by eight per Eppendorf tube, washed with PBS SP:SAMPLEPREP_SUMMARY twice, and snap-frozen on dry ice. Frozen samples were ground at the temperature SP:SAMPLEPREP_SUMMARY of liquid nitrogen by Retsch Cryomill. To each tube, 300 µl of 80% methanol SP:SAMPLEPREP_SUMMARY were added. 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 09/05/2023 AN:SOFTWARE_VERSION SCIEX Analyst 1.7.3 AN:OPERATOR_NAME Dzmitry Mukha, Ph.D. AN:DETECTOR_TYPE High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier) AN:DATA_FORMAT .WIFF #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:MS_COMMENTS Data were analyzed with SCIEX Multiquant 3.0.3. MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 500 °C MS:CAPILLARY_VOLTAGE -4500 MS:DRY_GAS_FLOW 70 MS:DRY_GAS_TEMP 500 °C MS:ION_SOURCE_TEMPERATURE 500 °C MS:ION_SPRAY_VOLTAGE -4500 MS:MASS_ACCURACY UNIT MS:SOURCE_TEMPERATURE 500 °C MS:SPRAY_VOLTAGE -4500 MS:DESOLVATION_GAS_FLOW 70 MS:DESOLVATION_TEMPERATURE 500 °C #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts per second (cps) MS_METABOLITE_DATA_START Samples 01 Blank 24 Blank 49 Blank 02 DMEM/F12 no adds 48 DMEM/F12 no adds 36 13-1 Rotenone 1 nM Medium 1 37 13-2 Rotenone 1 nM Medium 2 38 13-3 Rotenone 1 nM Medium 3 42 21-1 Fasnall 20 uM Medium 1 43 21-2 Fasnall 20 uM Medium 2 44 21-3 Fasnall 20 uM Medium 3 45 25-1 Fasnall 40 uM Medium 1 46 25-2 Fasnall 40 uM Medium 2 47 25-3 Fasnall 40 uM Medium 3 30 05-1 GSK 40 uM Medium 1 31 05-2 GSK 40 uM Medium 2 32 05-3 GSK 40 uM Medium 3 33 09-1 TVB-2640 40 uM Medium 1 34 09-2 TVB-2640 40 uM Medium 2 35 09-3 TVB-2640 40 uM Medium 3 39 17-1 Rotenone 5 nM Medium 1 40 17-2 Rotenone 5 nM Medium 2 41 17-3 Rotenone 5 nM Medium 3 27 01-1 DMSO Medium 1 28 01-2 DMSO Medium 2 29 01-3 DMSO Medium 3 06 14 Rotenone 1 nM 1 13 15 Rotenone 1 nM 2 20 16 Rotenone 1 nM 3 * 08 22 Fasnall 20 uM 1 15 23 Fasnall 20 uM 2 22 24 Fasnall 20 uM 3 09 26 Fasnall 40 uM 1 16 27 Fasnall 40 uM 2 23 28 Fasnall 40 uM 3 04 06 GSK 40 uM 1 11 07 GSK 40 uM 2 18 07 GSK 40 uM 2 25 08 GSK 40 uM 3 05 10 TVB-2640 40 uM 1 12 11 TVB-2640 40 uM 2 19 12 TVB-2640 40 uM 3 07 18 Rotenone 5 nM 1 14 19 Rotenone 5 nM 2 21 19 Rotenone 5 nM 2 26 20 Rotenone 5 nM 3 03 02 DMSO 1 10 03 DMSO 2 17 04 DMSO 3 Factors Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:1 nM rotenone Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:1 nM rotenone Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:1 nM rotenone Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:20 uM Fasnall Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:20 uM Fasnall Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:20 uM Fasnall Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM Fasnall Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM Fasnall Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM Fasnall Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM TVB-2640 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM TVB-2640 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM TVB-2640 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:5 nM rotenone Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:5 nM rotenone Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:5 nM rotenone Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:Vehicle Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:Vehicle Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:Vehicle Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:1 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:1 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:1 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:20 uM Fasnall Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:20 uM Fasnall Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:20 uM Fasnall Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM Fasnall Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM Fasnall Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM Fasnall Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM TVB-2640 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM TVB-2640 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM TVB-2640 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:Vehicle Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:Vehicle Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:Vehicle 2-Hydroxybutyric 17 223.7256 114.6591 113.1023 226.0897 112.8350 660.3645 228.1088 110.2119 1011.9562 112.7984 111.1452 112.3685 2-Hydroxybutyric 57 10672.2647 3442.0759 10363.5076 6077.5280 8657.7949 1708.2622 7697.1543 23718.5564 3541.4808 17802.3448 4570.6085 11446.1851 9503.8590 3958.0895 1463.3208 8733.5000 1482.2146 9674.3903 11049.4501 2990.2849 2398.2543 2213.6453 6500.0203 7602.1721 1683.7963 4545.0478 1795.8118 2440.5906 4756.3287 3469.2618 1366.1272 4149.9723 668.1630 978.7614 344.8672 1519.7362 3141.9292 364.0694 1036.0199 3493.8473 3066.0113 3670.6660 5595.8584 1115.4139 1184.3351 3-Hydroxybutyric 17 236.0071 457.0102 236.0449 113.4532 443.4961 114.7727 229.3274 110.6533 113.3802 114.0606 696.6272 472.1907 1167.0409 589.9075 1071.4842 1064.9260 1183.5467 831.6325 474.6203 461.6292 583.4998 1312.0745 118.8276 951.2271 699.4210 822.1319 944.4109 954.0914 1756.8457 1175.1869 588.7916 232.1382 3-Hydroxybutyric 59 54585.1655 7955.6267 69299.8250 44317.4619 5038.3077 14949.5938 15758.5061 1880.4542 1790.8078 5950.4080 59253.6711 15793.3562 29341.1657 20319.8450 9576.7609 8227.3983 56720.5125 2032.9951 21269.4960 35923.9099 6809.4580 20974.3840 63157.8887 18576.8442 30650.9641 32467.4859 55611.1620 18171.1344 10431.9626 14100.7278 5294.5202 50865.7614 26935.7826 31477.3272 14523.0823 73319.0190 59229.6144 61120.2456 34304.3740 6462.1826 5292.7083 15585.1696 3-Hydroxyisobutyric 73 3275.9242 809.1789 770.3660 1908.5540 2018.5960 1787.3823 1588.5243 756.3040 364.3491 985.4985 433.9693 517.3301 758.4740 741.5929 785.0710 831.2550 1188.3081 838.5735 1657.6517 1701.3121 279.6395 1066.6417 557.8960 759.0618 1269.8336 1291.4438 392615.3530 429555.6004 773950.8819 433754.0736 440930.0509 430342.6344 552381.1436 600613.7278 587710.5329 309103.4102 367847.5952 361565.8227 109485.7320 345500.9905 331989.6062 330666.4269 685659.4943 1055139.7820 945134.5346 429277.3099 295545.7218 294499.5856 319318.4000 3PGA 97 5528.6693 5782.4013 4353.6310 9889.7311 7214.9086 8263.0806 6716.7936 2810.3495 10501.6763 6029.7544 9244.5556 9046.2071 3535.1019 5826.4414 7071.7875 5978.3845 6923.2798 5248.0400 7330.4044 6825.5636 6304.6683 6133.4246 8067.9317 5362.8260 7748.1112 7139.7848 671165.4484 520028.5605 461571.2420 735541.1660 533856.5357 447100.0652 518594.8161 558124.0848 559586.7704 513121.4407 627833.7220 666010.5393 95137.4271 1560867.1680 481875.2128 467925.1461 319813.7769 356294.2580 353629.0246 152645.1976 521836.2867 499697.4354 681973.1342 Acetic PAR 355050.9321 617531.8444 120354.4140 1742014.1970 2291996.8850 645516.6760 1527501.6460 590254.4689 710957.7118 529911.5442 1157553.4290 833839.3509 431492.8002 594874.3563 488167.4809 1139022.8330 803500.3415 747619.0565 1214625.0420 1310311.6250 382115.9781 550072.6182 794398.0673 308587.0152 409690.2208 726917.9924 372430.2530 375683.5296 555365.7767 548750.0970 367500.4089 409244.7798 194340.4143 205229.8004 540217.5913 406118.3580 429779.4189 543006.4219 706829.8645 360769.3271 644302.8115 708102.8251 662664.6892 408877.6775 444728.6139 185549.7696 445447.6691 597302.2115 471866.2442 Acetic PAR ATTN 23111.9191 58727.5054 35375.9875 355571.7618 253954.6682 38216.4802 68913.0333 102660.7438 40240.5359 51225.1919 32520.9402 78105.9466 127274.8831 75076.3878 45953.8352 83588.3840 72137.6892 202845.2660 35248.8250 149614.0201 58458.2929 84929.8672 157550.5069 95425.6787 54343.2592 165475.2504 35821.4489 62756.0701 34669.5534 31930.8671 37137.3122 94521.1772 28270.9391 44464.0154 48853.8463 66199.8855 66783.8606 34214.3781 53200.5227 40022.0385 91400.2741 35186.2398 59792.1394 50730.0649 143636.5224 59424.1340 99841.5069 83499.5221 76632.3801 Acetyl-CoA 408 20373.2052 9322.0012 18853.3764 25605.3158 18579.5213 11992.6379 22326.9774 14304.1727 10066.3321 9190.9944 11863.0716 12506.0480 4281.8518 7243.8561 17623.3465 22041.4674 15047.2417 22420.0474 21318.6358 16185.4957 20071.0108 16372.5522 8843.2327 Acetyl-CoA 461 16124.9206 8160.2526 13374.2099 16469.1493 11507.3616 7564.3525 15245.2000 14635.7521 11894.0306 5360.4261 10610.8236 7987.6170 3824.3046 5312.1774 10331.1852 12498.3711 10386.7790 15724.3007 15494.4558 14196.7668 17173.6697 13044.1635 6680.1436 Acetyl-CoA 79 685.7790 1678.4105 74.6530 407.0768 262.6019 214.4479 347.4011 169.6785 77.0724 199.7648 129.2692 66.1098 130.4298 72.4431 261.0018 145.1945 72.6409 219.2668 201.3667 76.8810 227.4779 159.3972 835.9391 38345.6216 18306.2963 37264.1430 44921.2821 34019.2523 26338.1090 30252.8820 30849.1373 26882.5127 16872.1435 21603.7947 20685.1369 10752.0715 13037.1622 30020.1634 31409.3794 18466.5716 38919.8882 34122.9312 23659.5331 30894.7670 35757.4335 14914.1645 alpha-Cyclodextrin 101 alpha-Cyclodextrin 161 376.8161 684.1029 706.3914 722.8629 907.9758 415.8303 431.1413 385.2184 404.1544 411.2151 813.1237 AMP 193 1234.9173 1124.9643 50333.7195 215114.8763 61824.5813 194695.1844 117258.6858 194313.3605 45256.1258 306010.3602 280860.2255 34575.6923 31817.7374 30378.2872 666.5017 213929.4615 15120.0845 12806.3288 261042.2867 114341.1549 116084.8269 29000.6238 22473.6782 3361.4502 292603.1985 AMP 79 6071.0263 9678.2840 1759.2978 2937.4996 1439.9871 3354.3162 1781.6338 5605.4963 1945.0098 3961.3067 1236.0222 1880.9333 1313.6902 1716.3073 4751.8365 5088.4978 1649.2684 4634.4643 4408.0388 1626.5393 1771.6959 1403.2047 1562.9954 3567.7760 2610.7406 5025.7961 1129770.1550 4071522.8560 1256723.6740 3735735.7510 2258610.7950 3706841.1100 1020750.1100 5801620.9020 5356342.6140 662164.8262 789718.2906 795462.2033 72556.5404 3908082.7790 359186.7642 292722.0286 5519255.4230 2222309.5240 2274663.4810 585877.8046 469771.4147 202822.7573 5671280.0690 Ascorbic 157 51543.6885 43414.8108 57898.8003 73877.5688 46165.9095 32135.2670 25927.0944 52617.7370 27404.1668 40093.2261 16592.3743 26629.9869 12778.2586 19484.2280 95011.0887 23782.2560 33951.6972 38012.1333 37250.6726 27522.5639 31989.2297 14460.2763 40424.2563 24190.6334 44783.2953 58152.0031 8631.0305 15202.9731 19319.9264 11074.3860 14085.5787 2521.0051 7842.6576 3292.8234 1164.3408 10086.5876 7262.6620 3164.6606 12560.7100 18776.3082 7491.8352 1511.1733 18731.6001 4534.1631 8502.7666 4262.9068 6098.6345 10265.5282 15378.7182 Ascorbic 79 9525.0513 27655.9547 9076.2791 21806.4647 10046.4265 18611.4595 8383.6645 8741.9223 5470.9736 10976.0059 7695.7461 6274.7204 3196.6621 5558.3714 21101.9470 14902.2416 8671.1313 8296.0292 17172.3632 4262.7001 4629.6613 13319.4745 10264.6999 18910.8483 20779.7454 9242.3437 66189.8132 33051.9621 120824.7592 75206.7170 92095.0936 149371.9363 61836.6529 108453.3145 86202.1465 88716.7068 76584.6005 76373.0748 7806.6248 89438.4734 64826.1340 127192.0179 76053.7242 80965.1212 101112.7761 71078.9750 94362.4733 92528.2976 77300.0471 Asparagine 113 6525.4855 1991.4142 1820.0897 1287509.1900 1002289.7500 2049.7268 1751.3496 2739.5128 1656.9343 2127.3277 5909.2015 2972.4935 2155.6266 2508.9574 4366.5305 2179.4514 4286.2906 4377.5152 5496.8337 1521.5197 2464.1724 5668.2554 3378.1512 4036.6428 3491.4973 5509.2612 1216927.4460 1340120.8450 867423.6917 1262669.1720 1264702.0700 1122461.4380 1297096.3460 1290291.4740 1099014.9690 1260901.9930 1424165.9680 1403771.1900 610121.8648 1586052.2910 1309101.0910 1263423.7780 1288056.4790 1216460.9800 1235374.0900 742531.1230 1231375.7560 1263370.3010 1348151.9920 Aspartic 115 540.8609 1631508.3540 1287621.7370 70.1941 228.3861 10029.0858 126.5164 614.2638 383.6638 1139.9002 207.4681 832.0630 1528.7973 253.8334 31.8859 1620.8644 200.0341 996.1461 2155.7245 1399219.9030 1588704.6790 611861.2776 1437673.4460 1444574.4240 1356851.3030 1298310.1700 1341579.1800 1301067.6200 1763645.6980 1785761.3440 1906188.0860 1107353.9570 1841990.7580 1693816.1240 1728074.6190 598088.0415 545938.4471 549400.0441 546821.1840 1623647.8730 1520647.7060 1597945.7930 Aspartic 88 11399.9239 7314.2873 5810.9050 6568690.7520 5705437.6150 3845.1641 3315.0786 8667.8255 11841.4092 40615.9418 9872.5664 6542.6849 17561.7517 3632.3951 6580.3069 6390.9495 9426.9898 5939.8385 19358.5142 10221.5615 7949.6255 13286.0016 11923.2053 8330.7297 12810.0637 7404.0238 5730559.8070 6167995.0250 2437953.6570 5427833.0200 5694441.5140 5390110.8950 5072755.3540 5527604.3500 5076698.3520 6994149.6350 7316901.7620 7272102.2010 4433134.0260 7122734.2610 6330576.4680 6939426.0140 2455028.7790 2078320.6160 1988504.1120 2120515.4160 6481020.3980 5987112.4700 6188518.0270 Benzoic 77 51707.4163 54631.0074 21907.5959 45801.0703 52719.6139 28182.3845 26334.6841 41960.4525 37720.2847 30496.7323 44311.9750 86943.5420 36367.2972 35817.3789 33129.7026 37048.2900 47099.5085 46154.6281 53431.7676 45052.9320 38804.8601 23554.1041 48333.8285 18799.3272 39542.4123 16448.2196 89584.6677 78435.7587 110853.3871 58203.8910 77421.8622 110021.4265 91218.4464 103386.8157 106305.8083 90019.7876 80080.3705 90427.0122 117886.5238 67835.7975 64466.3174 72530.0257 94931.1437 83591.1139 86789.0068 90711.4088 88546.4017 74680.0021 90327.7235 Butyric PAR 1490620.3470 1334681.5760 22570.3706 48155.4189 39627.6304 21465.3378 38601.0823 23949.4463 88446.8667 34372.0770 41479.4992 17185.3963 31875.6473 44709.1302 21240.8741 86842.4371 72799.8087 29991.6618 63460.3109 19544.8393 48960.3001 43467.6374 59798.6284 25722.3355 26821.0562 12865.5465 2956.0270 14236.7302 37217.3768 1273.5393 27545.9299 18845.1689 Butyryl-CoA 408 129.1476 125.9347 124.4335 64.7431 129.9396 194.0947 74.0163 185.4641 194.8849 64.0692 582.8777 Butyryl-CoA 79 1275.9084 375.7920 118.5512 232.2326 160.7492 104.1998 103.3458 209.9696 56.0976 54.7148 59.7884 209.8772 158.1723 107.0551 54.3152 159.8881 110.7270 53.0580 105.7372 106.1052 121.3810 57.9404 119.1426 281.8265 615.0102 1639.7045 589.7895 904.7720 785.8340 1393.2423 1416.7041 1204.6496 1254.9400 909.2173 1176.2762 424.5915 709.0206 1945.1830 2334.1748 680.3608 734.8360 831.6689 521.6053 678.8095 2688.7471 2102.9284 C75 209 15043.0372 4680.8417 4838.9956 2935.9376 3368.1234 2693.1784 4095.7333 5563.2956 4110.5353 6160.6876 5954.3331 6002.5554 5325.3816 11441.6035 10178.6174 9292.7330 5203.8487 3867.4136 2904.4685 4769.6594 10555.4968 8356.7934 8624.8968 2468.2396 3653.8340 7421.2998 13483.5961 11536.5285 13541.8419 14799.4561 9705.0716 16274.2615 11722.3044 32167.4446 14034.5662 42629.6478 9243.2855 12748.2989 29758.4471 24548.6207 10751.5795 8972.9135 15034.2082 10884.6646 12450.1864 22043.2561 21065.5298 12876.4165 14839.5517 CDP 15301.8547 4396.8693 814.3328 7344.0827 469.7222 1067.8980 1057.8927 940.5578 1326.4313 777.0839 491.8207 369.7554 691.2193 1068.2369 1553.4444 1756.5742 1764.9311 1634.2031 666.0981 2115.9529 796.2600 754.8935 2413.7687 3136.9267 2321.1921 2334.2410 114247.7176 156799.0987 100638.7870 185386.8552 138389.2741 155543.9602 111280.3347 168403.5053 210082.5447 91891.3445 119233.7244 128136.2828 8471.7183 303046.0217 85209.7251 71673.1048 96628.8522 139732.9179 143505.4556 54215.9467 82718.1864 59650.1900 366001.3597 Cellobiose 161 4186.5044 1860.5193 689.8035 129024.1432 183417.6151 1522.9148 9259.1020 3048.5309 2435.2535 2070.8322 2266.7225 4630.3981 5086.7646 1492.9682 1057.8012 1985.3978 94092.0843 3592.0553 4475.2042 5893.0993 3962.3027 1877.2430 1679.3266 1763.9318 2907.3534 2266.0824 163521.2172 226489.1051 94216.5758 332028.0667 253824.9450 184368.5615 170900.7631 413273.0052 380175.0656 157600.3825 212149.9800 215543.5576 23593.6543 112385.3920 37993.1791 67069.0464 261877.1676 173775.7538 169519.9761 65135.3327 86193.1457 77278.0092 225449.9752 Cholic 343 165.9518 289.9308 205.4592 196.2344 192.2359 192.9886 95.6494 180.1113 83.2740 242.2612 180.1311 177.1628 88.3026 408.7000 467.8075 250.7459 172.1136 190.1169 479.5503 86.3962 96.6790 457.0312 265.6057 559.5058 99.9680 411.6602 559.8187 353.8798 576.0279 269.7817 161.5909 430.5878 402.7608 175.5159 286.7982 661.5215 171.8688 295.1053 686.8490 80.5146 182.7243 251.2992 249.1690 288.3355 161.0750 cis-Aconitic 111 4296.7598 2617.3099 1031.3507 2118.0909 1003.8976 1528.0417 1213.6794 909.4608 1877.5893 968.3482 1640.4205 2063.7557 1016.8110 1904.6279 3122.1259 2098.2206 1761.5544 1189.7946 1659.5575 2361.4502 2212.6081 1227.2017 1835.9721 1605.4564 1451.9714 1655.5332 1103748.0090 1232433.2300 1152548.3350 1059208.8350 1241821.1580 1192952.2060 1244089.8900 1324383.6100 1129722.4060 1007492.0190 1156791.2600 1235209.0500 307444.0363 845012.2823 1112512.2210 1305827.5290 1095355.0340 1164993.2320 1207234.4140 434764.1519 855789.7303 1063078.5620 1409276.8700 cis-Aconitic 85 12398.9655 10579.7815 19379.9861 12733.2239 6573.8835 14106.3532 11915.9165 12961.1134 10218.5571 11125.9065 11198.6522 12828.7808 12726.4489 20438.5126 12637.0999 16434.2425 11457.4217 9256.1224 13708.5511 19367.7892 13236.2367 11908.9029 16151.6926 10488.3717 11019.2332 15985.0985 409506.7885 434188.7022 423774.0172 413158.6695 462735.3208 498760.7728 493460.1874 440301.8540 449167.5155 365832.5480 431899.7577 461324.0930 146192.2161 333828.3531 407953.4978 454647.7526 412810.3214 433648.2503 481402.1860 208189.3028 405259.8751 431252.9533 489412.1918 Citraconic 85 36111.8294 10191.4006 12780.9617 32713.9826 29405.6599 3939.0618 3518.4903 8153.6260 8521.1692 12571.3576 9068.6348 11579.7692 6092.7150 6176.3543 6883.0872 5017.8347 11394.5165 9961.7381 7463.6982 12734.6130 11163.2426 6720.5681 5991.0911 21215.1685 10319.6643 19403.3857 21946.3546 24999.1303 31538.8629 17006.9401 25857.0084 30166.4109 21965.1124 22393.4839 23259.1927 22594.8213 15929.3982 24109.6155 23722.4274 19219.1434 28505.1162 25539.5527 23599.3488 20911.1986 23780.1585 25352.4053 23081.1746 24014.7786 35832.5662 Citric 87 111704.9212 2898.5251 37661.3046 6675.8200 12600.3195 8013.1638 11316.9983 8382.0499 5723.3444 5909.9394 9214.8662 6067.3740 6471.5764 41413.3968 19864.2520 18477.3920 16247.9443 11346.7493 8774.6081 8327.8212 12058.6070 8624.6703 89330.3131 39838.9486 41783.3061 23186299.2900 28080344.1500 28587805.6900 24783695.3200 29648800.4700 26650117.0900 33449129.1400 27130601.2900 27460494.9800 26178050.0600 30921538.4000 30154762.1500 2758640.4840 27299270.3500 27236482.9800 31164601.5600 25879312.8500 22728803.5300 27190861.9900 16838504.2700 25755722.4300 26582214.7600 34167792.2200 Citric/Isocitric 111 72995.2864 772868.3255 4499.7173 100552.5074 26021.1168 33016.4501 28037.9042 25622.6867 24603.7216 23071.2217 17530.3022 22524.1230 19598.2778 21256.9974 108328.6184 56961.1266 62520.7524 58322.8818 34339.4930 37456.9307 29936.1551 26850.0370 21565.9746 440873.9102 125365.8995 64380.9923 91556845.3500 93887874.7000 95533029.6100 84039678.0600 95863905.4400 85127374.0400 112440072.3000 96942640.2100 100627978.5000 80181717.9000 101462531.4000 112137194.1000 9447002.3010 88750082.2200 97114061.4200 90885407.9000 98822122.8500 97902420.0100 92134902.4500 53648028.5600 77855267.5500 86508882.5900 94942275.2400 Citric/Isocitric 173 6221.4572 28924.4314 7091.5266 15886.7882 2390.0538 16650.4208 12415.5846 4706.7865 7798.5579 11523.1879 3462.9518 4672.9326 8228.7150 4329.8341 4751.7894 5904.4169 2766.0124 4631.2785 5036.2492 4966.2048 14159.1267 5952.8731 9830.0731 32803.9075 11946.1565 6722.7018 5185338.6700 4342984.5180 5371072.6890 5088076.4000 5421886.0050 5332843.4550 6003856.8980 5928664.4400 5430255.1070 4050191.1450 5829562.9040 4974577.8070 1019987.9950 4424764.0460 5807975.6490 5292516.3280 4240634.9250 4795524.1430 5856844.3870 3451886.4630 4950036.9140 5017612.7250 5001647.2190 Citrulline 131 4517.5935 2176.4877 1700.5242 13423.0883 8724.4581 4270.4509 4646.5684 8461.1668 9786.3195 19893.0925 15650.1368 7169.4369 19017.1475 7483.7721 3894.0850 4893.8429 9422.7493 9656.3693 39891.5439 8397.0530 5237.7479 12870.0233 7627.9824 12628.7411 15659.4850 8404.6568 775535.5967 878706.1200 512933.8018 743680.5417 665798.0784 729053.1572 696406.6974 678890.1785 648601.8034 827038.4714 972931.3840 1018014.8020 412839.5235 877791.2747 815062.8226 867484.8909 663128.8995 606429.2497 586569.5578 409325.1008 746146.4293 625836.4169 811909.5089 Coenzyme A 408 97.0760 98.0389 5532.8068 4045.6042 2017.8900 5898.7701 2011.6807 1787.0496 1089.3628 4679.5763 2054.8818 1700.8147 2990.1323 1438.1406 451.3945 12213.1569 2929.6258 2453.5427 737.6568 1291.9194 828.0286 933.5065 2833.5302 1683.4393 8589.4299 Coenzyme A 79 1266.6068 699.7573 100.2944 400.9143 308.5934 194.5830 202.8951 191.2463 293.9994 399.7318 95.4341 217.4256 113.9545 581.7888 365.3946 299.5367 385.2839 195.6715 302.4503 195.3142 201.7114 92.3115 101.8330 792.8795 191.0986 12923.4183 7543.7398 4001.4863 13490.8145 5737.3930 8044.3702 4878.8919 8094.7980 7689.0506 3973.0616 6517.9919 5999.0679 3682.2201 14543.1496 7731.0374 4220.8310 2692.7902 4285.9850 3814.5918 3708.2091 6820.9464 3616.7822 13397.2675 Cystine 120 16093.7645 3675.4630 9787.0612 4642378.0240 3787854.6440 2065.0294 3818.0316 2424.2033 2520.5754 2696.2127 1743.1825 1540.2658 2970.6435 2100.5604 2559.7058 2388.5082 4827.4552 1310.5523 1795.4563 2781.1222 1887.5440 1565.0593 5036.4336 5200.5455 2368.7405 2616.3450 244476.6177 202602.1362 232564.0388 203560.9557 228102.9354 193279.7218 267244.1001 246790.3884 227422.3381 226868.2100 256106.7000 251456.6999 126693.2719 95576.6847 209231.1744 228181.6617 288656.7144 253349.0279 245322.8996 180069.0744 217863.1537 172597.5366 159973.1452 Cystine 74 2621.9162 313.5239 1363.2615 1260735.1690 930059.1197 197.1856 216.7719 196.8912 106.3139 203.7308 421.4600 196.6796 210.7679 391.8898 811.6985 309.3275 298.7911 217.1658 81.0068 207.9535 398.0786 840.6321 529.0349 101.5717 50038.3851 64615.3107 68730.1261 47444.4099 57054.6172 46953.2318 82889.5057 61086.0772 52083.9645 46297.0291 62309.3536 66896.5863 33565.3108 34606.0813 42782.4331 49333.9958 79753.4335 68092.9044 75250.9040 44556.9839 56115.1870 41235.9248 58263.5483 [D3] Acetic PAR 2636948.4540 556035.1041 2581917.1780 7765161.0650 10533412.0900 2505361.5650 6228434.4950 6424525.7160 5205265.7690 10783046.0700 2036395.4030 5288707.7080 7812424.3860 5974423.3120 1690331.3580 2389382.0340 5602611.3150 7343497.7230 4354723.3470 5595630.7100 4123991.5500 3369001.2730 7350379.2730 3805047.2930 8909951.6880 5290438.8660 7368356.4950 12652704.8200 8071033.9670 7015616.8890 8426890.7070 5425236.6670 10696833.0700 9968838.0520 5906520.1430 7872754.4140 9271573.0880 9910677.3510 10953797.8100 5733653.1620 7879089.5050 9738575.6850 12483780.8200 8536507.8190 7155785.6990 20236080.5900 9660014.8650 10465590.8400 8457135.7880 Deoxyuridine 111 492.2698 365.9082 245.1643 127.5225 727.1036 119.8834 242.2301 123.7196 843.2389 1357.1944 366.7827 489.8221 118.8587 360.8072 495.0776 240.4654 615.5466 122.5712 1334.0322 120.3712 123.6377 246.6667 488.5010 481.8108 19389.3047 21355.0578 19480.1089 20867.4607 17276.0347 25253.7803 19199.8004 28195.1936 29711.7476 16944.3374 28448.5083 26561.7029 9226.1149 18423.0733 22047.2587 21708.5718 38096.4781 37116.9755 40098.4881 12096.6346 17695.0237 11123.7742 20976.6760 dGDP 79 16408.1237 35031.6479 2924.2984 6940.6596 3208.0430 12765.6314 4697.5829 5200.8974 8355.9277 4152.9805 4570.6863 5277.0912 4730.5730 5835.9481 12560.5004 5757.9237 10994.6557 10935.6133 8401.3648 3908.1656 2898.2662 6282.9821 8585.8722 49442.5338 14251.7435 29458.5436 2070459.9070 2881457.1150 2441367.5440 2861571.4110 2276087.6350 2755476.8690 2164661.4380 3330542.4780 3626659.0310 1734859.4240 2364454.6140 2286482.1730 313506.0797 4775759.4680 1694466.9250 1367705.3050 3377999.6670 3813206.0320 3766362.4070 1527467.2800 1513156.1640 1028621.3520 5452944.4190 DHAP 79 1436.3942 802.5803 733.5501 1379.7828 2230.9111 3021.8062 417.1080 1624.9759 2235.4374 1992.7256 3444.6471 2647.7240 120.4126 4837.0692 736.0150 1796.6172 2857.9766 3354.2364 2858.7218 1594.1159 656.7283 4720.6916 4594.6501 5451.7540 358920.1501 270347.3519 299515.5220 446149.5192 304328.0472 192567.5418 347349.4079 348114.3837 465140.5292 225044.5200 230908.6024 242504.0118 48101.0821 1135465.2430 121415.1727 156739.3180 143369.0633 214611.4506 172897.6676 55336.5985 161960.1229 117304.7781 347057.2479 DHAP 97 1251.0900 330.7703 171.0810 161.4382 309543.4817 198504.9742 262888.5764 382382.0710 328438.2078 200007.8228 463549.1586 419572.4535 408253.6431 236716.1029 222164.0749 195856.9241 50054.4403 1347756.9650 134799.6898 147139.9122 210635.2033 187937.3173 223765.9812 64290.9446 141131.2022 195677.4343 397440.9258 EDTA 273 2845.7353 5088.8236 9152.0109 2555.8836 627.6942 7615.4580 6300.4805 19492.4446 8392.0615 11465.3298 5589.5422 11068.4841 9507.5467 15678.7580 6187.4655 14373.6571 10227.9844 2705.6570 8677.4453 10586.3403 4226.6315 4230.5585 5661.4717 3698.6898 5516.4163 4246.5564 2288.2097 5560.8837 4338.1225 7901.8441 1473.7384 3397.4478 2334.6153 3016.8206 1619.2670 1632.2921 3879.7188 6205.4560 6151.4427 2552.4522 2766.6148 4117.4554 2952.3595 9772.8965 4102.3079 2906.2007 4911.7976 3089.9723 1808.0063 Ethanolamine phosphate 63 1389.8396 3782.7271 217.7618 68.2228 605.7091 355.2420 166.9433 70.7421 3199.1762 1310.0930 754.7816 210354.5380 246013.2383 194652.0281 195468.8909 218654.3374 167751.5496 212675.0180 202536.9244 209987.0983 216477.0386 258527.2406 224195.8039 79464.4032 287345.3331 225488.8143 261744.2152 226434.9273 225584.8662 209566.5023 85965.5346 249378.1838 209958.7310 282069.9444 Ethanolamine phosphate 79 2427.3962 40555.0079 1787.9735 1371.1070 1235.9723 4123.7563 1714.2121 4889.7931 600.7947 762.6316 1495.5468 2783.3860 1986.8035 943.2788 7848.5884 2240.0662 2958.9056 2892.3614 2987.2989 2192.9436 2667.9210 2936.8151 1724.8831 16796.0968 13507.1637 11549.0255 3066522.8860 3091088.7330 2691170.7790 2770172.0720 3090822.5040 2367741.7560 2758494.5610 3016219.9320 3088420.9300 2961930.5590 3224524.3130 3283531.3050 983943.7219 3481279.2790 3187450.2820 3416838.8720 2870107.8890 2873408.2360 2867305.3920 1214376.6560 3095216.8910 2849832.6700 3381364.1200 Ethyl sulfate 80 568.2045 2390.2871 4394.4529 1160.5295 938.0223 461.9561 730.1758 682.0875 1630.0360 571.1339 481.9830 342.9169 1592.5179 1054.6319 908.7772 263.2930 1711.9772 Ethyl sulfate 97 8021.9965 3258.6298 5061.6452 1240.9806 3800.3682 2171.2826 2532.5721 1641.1187 6829.6353 2459.5385 2975.8776 1456.2726 1616.4940 1900.3302 900.5665 1213.7671 993.7051 5056.9627 1498.7601 2351.0421 1647.9265 1852.3515 1187.9678 2323.6037 2531.3961 1748.8889 20004.9749 22324.2628 16317.0259 15556.7836 11089.3741 13750.6661 13864.8838 13912.1814 13021.5450 10595.5699 11236.2803 11117.3001 14110.9264 8507.2340 12237.0299 12234.8020 11947.3807 11991.7798 12671.0701 23267.7826 10099.5811 13311.2338 12907.8483 FAD 517 848.5793 1738.1348 861.0131 846.1124 668.2699 1993.1257 1640.8639 2622.6570 1426.1519 121.9472 332.0297 1360.3064 579.4118 2725.1216 1950.1056 1630.3434 1559.8901 1675.3249 1254.0345 1010.5316 1658.7392 1051.8665 FAD 79 771.2159 1096.3006 375.3522 120.8158 60.9284 51.8515 157.6593 369.8227 259.7900 526.1029 180.1850 106.5832 317.3255 682.8597 227.5882 172.8884 238.8591 317.5182 317.7989 322.7688 179.1829 170.8408 432.4035 215.9600 180.0679 28584.9748 23636.4739 32012.5401 36690.2535 31382.5753 28907.8717 28615.4409 26478.8118 29764.4749 21233.8445 23220.1768 24034.5749 62.0676 30925.3296 26695.4839 30041.4279 20396.4517 27160.3556 30844.5131 17400.6736 31796.1741 25746.9220 25717.1499 FAICAR 79 3167.4923 2431.8907 1106.0968 2758.7162 921.5179 724.2746 1122.6185 1574.2594 753.9578 1075.5597 973.0146 824.9694 418.1938 654.3092 1511.3701 1337.2483 1477.1761 2478.5208 2489.4717 1109.1135 1060.2047 827.3545 675.5094 4873.4199 2692.0650 1373.0157 3264.9249 5000.7806 5765.5212 15841.8255 4695.1432 4945.0241 8661.9309 9799.2725 15182.8827 6423.5949 3391.4411 7506.8564 2219.4093 22873.0713 6520.2767 14279.1443 20257.1201 7814.8239 8648.7455 7979.9737 9384.5559 5478.9584 8622.4104 Fasnall 178 1366.4813 189.2874 151.4612 50.5994 167.1753 286.1189 240.6399 507.3411 387493.8527 395105.3033 382603.1442 788248.2144 776179.9660 789944.0432 428.6130 365.5095 534.7865 1391.7015 3340.0347 1536.9577 216.7879 100.8018 206.0739 93.5581 438.5822 48.5769 33272.0488 103.6783 540.3011 141381.4775 57954.2636 64513.3890 103225.4762 253607.3157 138996.0771 282.8475 445.8843 104.1311 311.3188 1686.1244 961.9757 353.8758 529.4693 788.6690 724.9344 576.7360 1266.5819 216.7125 573.0064 fMet 128 291.3790 94.8711 1026.7036 1461.9313 212.9795 205.1597 504.2150 192.0089 206.1515 101.1062 105.3468 99.1861 104.5071 206.7098 470.1666 195.1605 3052.1324 4175.0411 9329.9631 5423.5931 4415.1342 4682.5426 6064.7534 6456.4866 5885.2652 3028.1374 3533.3292 3338.7480 1210.3669 5926.9894 5452.8934 3747.4089 13312.0705 13259.2832 11885.8268 5839.3285 6263.7510 4668.5168 6161.8135 Folic 311 324.1897 298.2552 709.0375 1547836.3540 1185380.4020 286.7981 856.0491 1054.6231 1452.2776 763.6851 520.1328 1055.6512 577.2978 599.0643 405.8287 732.3601 1101.3032 596.6408 529.6881 573.5248 584.4089 757.0146 899.1360 544.5697 1025.3366 163.2402 324.0721 332.3054 487.9854 517.7952 162.7036 163.5968 507.9863 338.7767 624.2842 488.3090 Formic PAR 1354376.7380 1571676.1450 3290198.8670 8951142.4920 5647042.0440 1834895.6350 2210206.0500 2963172.0580 3186691.9530 1332410.1590 3936498.3280 2148652.7730 3919913.3140 1893313.5440 1857282.7190 2460949.4000 2065771.6440 1225914.0950 3096952.5430 2078239.7310 4536541.9140 2842667.4530 2674568.1020 1051895.8770 3389418.5550 2176432.1680 3779383.2310 2311362.4020 1413298.7470 1831955.4000 1501321.1970 2166572.3250 1891208.3140 6327517.6910 2131398.1840 3203826.5540 787107.8399 1739793.6100 5478943.7320 2026359.0120 3206737.3810 1758466.7330 1804514.1780 3805534.4540 1355413.0030 2638465.2390 1645780.6240 3279284.9890 1249216.3200 Formyl-CoA 408 104.7481 200.5329 95.7623 93.2120 96.1234 90.7731 104.9717 291.4062 350.9642 241.8926 354.7513 237.8011 118.3630 236.2790 237.5530 238.3176 239.1409 118.4882 238.7833 115.4310 470.4934 114.8684 227.9644 Formyl-CoA 79 695.8920 774.7041 596.6350 189.0977 92.5496 92.5639 192.3377 285.9884 93.4549 286.8463 94.8441 498.3491 192.0839 109.8030 92.5404 198.6915 480.5370 1283.8822 785.8319 1677.9526 2992.4805 2034.8370 1411.5691 1506.7009 2924.6485 1283.9489 830.4286 1640.8290 2221.5878 337.9854 1927.9688 1762.7901 896.7578 1180.2510 2186.8695 1600.9631 1617.8970 1482.5988 1053.5884 1504.9493 Fructose-1_6-bisphosphate 177 Fructose-1_6-bisphosphate 97 1613.1409 388.4078 402.6063 1017.6768 217.9411 402.1404 693.7516 548.1072 520.9520 1008.2831 423.4940 630.7199 292.1286 719.6622 101.1884 101.4196 205.7544 428.0830 878.5985 500.4792 501.1282 502.6642 404.4790 320.4714 98.2692 214.7174 5859.3628 5016.7997 3987.6910 7793.1809 8967.5262 4809.4135 6939.1233 5868.1757 8574.2224 2664.3339 2695.9074 4257.9330 874.2281 47342.1508 939.5225 2320.4249 958.2993 1603.1094 2860.3703 1112.8031 2676.2822 2081.9119 5900.9732 Fructose 89 1569.7836 1016.4331 1711.7614 62412.8625 36236.6171 2349.7519 618.1750 1272.4957 3625.2045 7987.7517 5842.8421 5658.1865 4635.4669 2359.4959 2093.3711 1368.0266 5140.2693 4798.6015 3508.4446 2762.5679 2476.2603 3330.9816 2974.5422 8365.3937 4084.3440 4781.1083 5710.0001 6752.4354 9785.8929 4204.0929 6966.7086 7426.9569 16678.3814 7979.4098 9173.4505 5010.1872 3630.7332 8018.6746 8418.3458 3695.8070 10013.5631 20938.6394 5974.5457 9903.2055 37806.8367 2989.4468 6524.2655 Fumaric 71 21714.6784 16894.2704 20121.6115 17130.5051 5746.2464 14035.9408 5524.8583 6427.0924 17211.4185 10849.9260 30997.7958 10928.9747 22588.1421 7856.1088 15736.2516 12725.2116 12346.3915 12081.6205 19589.6489 8970.4962 29496.5882 26061.8233 25119.2833 23313.6216 13080.8640 25518.2462 613520.7311 923946.4008 521008.0261 843189.0229 856367.5169 687316.4414 1099286.1160 1132375.1360 1035911.2510 779438.7985 766001.2398 836810.5932 234271.8958 897980.1912 639605.3589 673026.9941 641520.4054 558993.0163 618947.6866 311805.5542 576352.5230 529039.4452 655724.4539 Glucono-1_5-lactone 129 620.0648 550.4814 358.0681 37664.6664 21994.5562 433.5869 233.6646 528.7002 215.0750 178.4321 318.3339 249.6186 524.2286 359.1783 705.2888 441.4412 1377.5068 779.7123 337.9645 783.5787 170.5866 449.2719 299.7334 406.6498 1042.2564 299.2738 1001.2270 1886.7350 3014.9454 1490.4969 2322.4324 2816.5651 3266.9141 2884.6593 1262.8397 2976.1008 1284.9460 2213.8862 1340.3538 2395.8000 1195.4752 1132.2562 3142.4990 4071.5156 4694.1674 883.3583 1538.3728 4341.5420 1778.2951 Glucose 1-phosphate 151 737.3911 194.6474 789.9217 288.7252 188.7748 186.3475 366.9521 97.0805 184.9629 3695.6066 5878.5585 3474.1033 8973.1154 4705.7266 1892.4452 2238.1246 4645.0370 7970.6455 4517.3330 5902.8080 4891.3017 1460.6618 6490.9919 3069.6062 3346.0535 4736.5521 4507.9693 4108.7440 1451.0752 7777.6612 Glucose 1-phosphate 79 4214.6967 605.0187 862.1456 386.6292 1805.1119 322.2206 2878.7225 708.3826 1015.7228 1667.7564 2274.0142 501.6681 1013.1975 341.4048 1587.4716 327.0096 407.8150 5159.0611 2295.5123 403990.4742 669664.2789 419790.4429 850564.6172 610409.8786 639253.3943 481750.1851 803612.8338 838215.0007 417855.0049 445034.3887 466981.6993 83497.4367 524284.9723 314581.5209 363581.8048 789051.4485 639499.9755 633851.5140 237946.4747 361484.0805 269753.1074 Glucose 59 2406.5797 1605.8615 4602.8334 125559002.6000 111509512.6000 2777.6870 5479.3369 3444.6213 3927.8280 1378.7610 10731.0734 3580.2815 4664.0593 7507.6582 8744.2922 4526.9547 12891.2646 11048.7098 7852.0720 5188.2093 2133.8184 1168.2278 2112.1706 5104.8012 5849.4916 7687.2565 1355411.8230 1573314.2460 1160237.4070 1422848.8520 1725131.8740 1332635.1830 1517121.4420 1378566.8890 1273680.8870 1717223.1750 2083931.2320 2136344.4350 777985.0698 2108676.5220 1793472.7010 1994382.9240 1461456.4020 1511747.3720 1433444.5420 873517.7862 1634137.5030 1905181.7890 1749487.3550 Glucose 6-phosphate 139 73968.0555 155195.3616 83763.3406 23215.5804 137356.5999 112373.6535 113598.1640 Glucose 6-phosphate 97 10312.7851 843.0328 2601.7173 845.4659 663.6987 1650.9334 2191.4098 100.4107 1105.0790 2275.7405 934.2180 746.3024 375.1867 1340.7522 2001.4826 1693.5238 756.4523 2221.7929 1590.2163 1244.7222 4199.4811 1629962.1530 1598605.8850 563995.6539 2450402.1700 1911602.3850 1878626.9310 Glucose 71 52754342.4000 46251646.5900 498407.0496 595077.7734 392867.2441 547880.6386 602184.9226 523856.4970 579998.4010 546307.6697 488570.2222 603941.5676 774063.9758 770069.5818 288436.0657 737530.5602 649183.8439 765976.5241 526055.3294 542351.1573 545791.3288 340338.9505 566902.7442 654166.6448 620388.0024 Glucose 89 3456.4081 3259.0105 5988.4764 165084406.9000 152299249.9000 3103.8143 9226.4582 3659.0640 7870.5786 6997.2029 8928.9473 7028.0947 3186.0415 5435.9680 8281.1770 14089.0502 8259.9698 13623.1554 11803.5261 2651.2762 4476.3583 4148.1637 9649.4519 7263.2339 1896043.2900 2256829.8300 1614910.4500 2013388.4850 2341663.1790 1822422.7030 2119292.9050 1826207.4450 1791339.4950 2347055.8980 2909476.2880 2930781.7240 1046859.5730 2830303.9030 2542479.2550 2791910.7010 2001911.7230 2080607.4720 2006518.0550 1306046.9650 2241386.0390 2626320.1750 2399121.7430 Glutamic 102 19738.8390 15668.7275 6772.4159 8573710.6180 6460615.3200 15933.4404 8201.4956 3833.0937 13409.6760 12506.6712 9670.2638 21022.1605 16372.8213 33883.5586 8500.5704 6982.5422 28379.5219 18442.5226 21605.8298 7419.3894 8985.1760 9139.9078 30414.1635 5412.9966 16801.6131 18990.0900 16266481.4900 16108920.8200 11601904.5200 16105012.7800 16018800.4100 16253582.5100 15903939.3900 16369455.3800 16326188.5800 15715924.4100 17027236.7200 17253630.4300 7775226.4000 19266154.3200 16782766.9200 17586158.1500 10876708.3800 13004035.6700 13030902.6900 7708226.7800 15315004.5800 14885529.1100 17293288.4900 Glutamic 128 1556.2434 2258.1718 1643.0541 1569596.9790 1532652.3880 2954.3923 2538.7933 581.6301 3409.0455 4947.6180 2079.6766 3162.9393 1198.0607 2871.7757 2140.5668 2519.9797 2326.0629 1810.1270 3060.6359 1925.8840 2826.2151 1208.5043 3468.7854 903.2218 2398.4659 1309.9577 3211772.5790 3318654.6370 2503140.3680 3420700.1130 3354008.1120 3561634.4720 3343896.7580 3430252.3050 3324576.3120 3289415.6590 3503468.5100 3564586.9490 1712543.1430 3861031.8130 3430031.4920 3655448.2200 1928358.1160 2718785.0840 2730680.3150 1552746.2450 3227642.6010 3105367.1700 3517252.0840 Glycerol 1-phosphate 79 1871.9948 2959.6033 677.9401 466.4968 395.3066 105.0016 443.8965 700.2949 936.4746 721.2794 957.5563 206.3682 326.5149 984.1237 2117.0972 3660.3455 2002.0815 2027.6873 711.3483 2046.1344 2992.2494 1936.9143 11018.9314 1066.9884 841.5241 107120.2914 124773.9790 129691.9507 121090.0853 108559.9520 108307.0578 107747.3638 131272.4129 144151.5262 105534.2446 109938.7200 121225.7759 35859.6445 119763.0916 89031.4788 101709.1192 190670.4366 214144.3148 197597.4622 104553.7975 124170.3907 92100.5678 94755.6481 Glycerol 2-phosphate 79 7619.8248 784.1443 327.2601 2160.1976 848.6091 921.7051 2674.6721 195.5884 957.5563 430.9525 323.6898 984.1237 2117.0972 291.1269 1629.5181 2027.6873 740.1908 199.2601 2992.2494 11018.9314 1066.9884 4524.3345 Glycerol 3-phosphate 79 866.6376 9216.7972 784.1443 2047.9694 2085.3780 2835.5334 3258.8007 1260.0783 2674.6721 1608.0092 1198.9008 2608.9305 1175.0817 4127.4768 3245.1524 3136.3289 1151.9783 10157.0819 2000.1501 1014.1081 3487.4393 2776.1035 2850.7592 8709.5959 2379.2074 4094.7352 3669770.8690 4008638.4020 9829135.1690 3009322.8650 3256474.5310 2987068.6220 3915572.9020 3914254.0600 3311144.0370 2386919.2910 2512968.1860 2568825.7290 797169.5055 3055227.4260 2891679.4380 2824347.9000 5201718.4170 7695109.5560 7777689.6350 3425628.6380 2168055.9660 1889237.8540 2124625.5680 Glyoxylic 45 127722.4184 54366.7983 49397.4659 13052.0748 8650.2740 6441.3052 3440.8010 1802.0539 7412.8074 2480.1899 4774.0048 2941.6698 5089.0699 4099.1427 5267.6710 3469.4349 8305.3881 4379.6799 2207.3841 4169.3014 3433.1991 3780.8568 2507.1499 4841.5724 1406.0759 3778.4260 19832.3122 18593.4738 17699.6633 19566.6590 20072.8643 18410.6355 24140.1674 17899.1656 23684.7731 26788.9299 21175.1649 16516.8648 32166.2893 17416.8479 17691.4452 17535.2635 22710.6936 16539.3985 25043.8294 22733.2679 17747.9609 19214.2925 26153.8311 GMP 79 19368.3723 10944.8688 2651.9254 11659.8476 940.7388 3213.0306 2867.1847 1060.5254 1958.5003 2892.0457 2131.3154 1449.9816 2261.8230 1627.3795 5025.8749 2438.4057 2447.2159 3957.4147 2030.3302 2756.8419 985.2911 2701.4380 1710.4400 3146.1823 2024.6750 1255.3801 267133.2702 715890.5218 235436.8141 632040.5130 414600.8603 669548.4513 198280.6840 892848.6046 912257.3283 152342.3709 194616.8751 193793.5983 12714.3970 897798.4579 73061.3891 71151.6434 825488.2465 381764.7961 397955.0096 82523.1485 92248.2016 44577.1285 814817.9510 GSSG 179 1461.6690 58.4419 17876.4209 17196.7387 19217.8702 15376.8196 36682.4393 18633.6346 21057.6803 13954.4594 26212.8822 24762.0020 22323.3101 25747.8117 8544.5645 8219.2103 18345.1113 17940.0594 20748.7062 22857.6278 25260.1893 3684.0972 14077.1425 10469.1246 20881.4978 GSSG 306 4057.3448 4275.5777 447.0966 3434.6534 1115.9433 1389.3767 1462.6987 904.5009 1513.8698 2023.5137 1757.7793 520.0276 1278.7072 2310.3410 2708.3378 2386.5457 1067.6940 2286.4785 1165.9280 1614.9337 1446.6354 1423.8135 1497.1061 2583.1385 4141.0060 2083.9347 242802.6338 176418.6847 193799.7809 158550.2456 399489.6792 199110.0230 215582.5598 131388.4171 264179.5737 294878.6636 253402.0960 247240.8817 108562.3602 84613.2705 176388.5600 207674.0876 221533.0449 216537.9444 227909.6784 57633.9747 153864.9505 101257.5780 205856.6866 HEPES 107 248.2122 820409.1838 597568.3134 242.6805 457.7643 1151.6046 238.0957 697.3709 235.7571 408.9901 268.7046 389.1660 286.3807 396.2318 1170.7386 292.6885 279.4131 289.3779 HEPES 80 1155.9697 906.1214 27653796.5300 20955007.9900 369.9292 248.4344 380.8756 466.0515 487.6023 240.8844 486.9373 243.7559 1547.0941 1162.8501 483.3688 496.8882 766.5478 1118.9722 1226.4476 240.7983 536.5737 284.0986 290.7413 283.0642 391.9092 271.6709 407.6129 403.0033 1654.3981 283.8734 Hippuric 134 5312.1524 8224.9347 5040.5279 2726.3958 2177.0407 1487.3440 3846.9081 1331.5517 3019.2203 1964.3809 3326.8991 1048.8074 1829.9045 1449.5651 3324.4471 1166.6364 1429.4601 3716.8927 2479.8135 3059.9521 2645.9717 2312.5970 921.1838 2114.2046 1564.2850 5394.6463 35855.3892 34185.6755 51194.8717 41330.7447 41797.3095 56863.4058 60472.5427 56010.0869 48011.7682 50833.0758 42532.4098 43504.8856 40268.7785 46825.9194 62493.9967 46745.2735 42291.1980 37943.3838 49885.1169 37452.2351 49690.7781 36746.4781 59565.2204 HMG-CoA 408 109.9659 92.6620 184.3561 213.6034 180.1495 92.9963 96.0430 1265.4454 209.1728 624.7656 532.3719 685.6544 448.6279 318.5701 216.1059 104.5816 521.4648 210.3288 104.2147 445.1099 424.6627 312.6352 210.5328 732.3114 624.6552 217.5967 414.0085 HMG-CoA 426 88.8374 424.4292 172.6543 104.4458 108.2181 230.7908 206.1739 Homocysteic 80 1077.6159 923.0890 1851.3300 2347.1077 8169.2972 687.7460 1014.8285 2184.2423 1705.3282 1049.3946 1241.6961 1035.5607 1629.8502 892.5317 2157.9484 1957.2236 823.0864 1415.3453 593.1399 1010.3958 624.1841 1046.4697 809.0786 2014.8524 1385.5954 2806.6242 20980.0454 17135.4916 16193.1439 16814.9471 15354.9662 18235.2297 14404.4310 15477.7241 17648.1412 22283.3880 23332.6947 15892.7324 12297.7250 19682.4439 18050.1823 18450.9483 19143.7553 15598.6130 15671.3704 9933.1207 14716.8866 12654.2361 15504.1597 IMP 79 1652.6038 2101.9336 280.2864 593.4009 194.1937 1131.5936 178.8324 555.9542 314.9641 467.0741 395.3698 828.5725 364.6852 175.5814 461.7611 465.1203 1495.2867 373.0342 1237.0541 273.0697 1480.9820 375.0156 529.2662 1087.1948 1094.3552 1140.2366 115919.5085 477659.0864 141106.8495 429739.4632 265196.2509 418809.7998 124198.1888 696503.5718 610882.9725 71349.0422 93734.0589 93932.4111 6058.3304 445791.8907 44969.0516 34933.1928 608525.8567 265766.5543 257231.3415 66820.0420 53622.1230 24022.7246 649966.3901 Indole-3-carboxylic 116 12739.3340 6229.9560 3080.8376 56075.5625 43979.0127 3220.5175 3564.0393 3807.0096 3896.8128 8146.3100 419.9186 4102.7938 1070.1972 4261.6456 1069.7056 3649.5639 1987.7198 1258.0331 2901.0209 5391.3102 1551.7481 3181.3407 1755.9890 3869.0477 4528.9198 3536.3002 89739.8767 85056.7921 109331.7712 93613.1546 99124.7888 96292.4487 92175.7992 90844.2665 114470.8773 71776.5034 90581.7033 84743.1179 48714.8121 96096.8136 101679.7622 100796.9466 105167.3292 109882.0561 107013.5455 57829.2564 94637.6373 72261.0895 106680.4665 Isocitric 117 429611.7889 430028.3573 616113.8900 339189.1848 553811.8650 213042.4148 473719.2878 434197.6516 417511.2984 352128.1783 398268.5870 405746.0724 63842.0901 211668.8044 562396.1142 585807.6500 338563.4296 556002.3356 476214.3265 314338.6386 522071.6101 644231.7054 345564.2760 Isocitric 73 1980.8515 2040.5193 725.4955 1124.9909 986.9693 1060.3050 568.4838 1038.6038 862.2675 2925.7835 1365.2829 820.1303 786.4397 1649.0848 3607.0020 1840.7104 1739.3464 2059.2033 905.6428 836.2314 1533.9786 1760.4182 1468.0707 3824.2657 1402.2409 1857.6295 952733.7899 912443.7163 1198435.1390 814712.2935 1012816.0940 543645.4573 1070782.9860 910380.3995 892121.8194 776087.2469 882101.1693 913199.1101 159405.1970 498248.5343 1161515.0060 1301675.1080 808465.7003 1079994.9870 1095749.8680 663877.8743 1163670.1910 1219027.7380 798389.5933 Itaconic 41 3827.1531 2940.6999 1779.4614 1171.9924 710.1575 2092.8179 972.1335 1354.5177 695.2010 1333.1017 3798.6143 1267.6737 1232.2438 2348.8992 1005.4637 2381.5526 949.0025 1386.6680 1632.6414 2342.1576 1683.9380 1207.2910 602.6549 1063.4032 2419.9881 1554.6155 1650.8781 1606.7938 1800.1822 1658.9757 2705.2700 2663.6321 1768.9394 1056.1433 1299.5417 2274.5993 1131.2151 273.0556 1133.1245 1308.4544 1432.5320 649.0721 241.8465 348.4992 1649.4527 1819.9976 1982.3603 1633.3464 2161.5045 Itaconic 85 10527.5871 11581.4126 8644.2431 12538.8524 12233.7813 5091.2503 20849.4898 9893.0828 6785.3156 7785.4374 11648.4069 11664.4252 9284.1634 6506.7228 9410.7310 12685.6895 8091.7971 18868.2668 9083.4380 18821.3873 11534.4431 9074.2580 12910.9942 4545.1872 12389.1842 7741.2662 14884.0565 15759.0433 46770.4232 13705.1650 28523.8862 37519.5001 14473.9179 25059.2219 33906.4548 9951.0918 30112.0989 27806.7930 19505.5792 24341.1471 11156.1601 15259.1784 28953.9917 31940.6711 15996.7025 27455.7396 13209.3309 16835.9780 19700.4372 Ketoglutaric 101 275838.5558 94525.3368 74683.6451 147925.2133 273404.9169 126247.1985 40309.5200 167501.4836 160428.1828 111841.8462 38394.7679 101784.0649 96367.9234 38552.6509 30543.3108 35838.6004 140434.7109 25322.8842 189230.9016 39323.0619 321969.4994 148035.0885 40381.2483 136561.3070 11864.3012 325688.7990 1312648.0400 1162123.9420 840913.4633 1269915.6410 1336081.9310 1583448.0370 1151922.4000 1007513.7420 1100554.4240 1248844.9860 1489219.3130 1633271.4050 732619.4323 694523.1687 1631232.4370 1453262.5090 430259.2771 653714.4338 647734.1241 536854.0927 1493937.6740 1262663.1640 1270100.8060 Ketoglutaric 57 411146.7852 92989.6148 77598.1302 243883.2062 3637.8930 125410.0556 21004.9567 32378.8243 26709.9814 15647.2720 16092.1872 64346.0638 34316.3408 97205.6133 190753.7553 172791.2784 14031.4349 17084.4019 109409.0618 48777.4560 24271.1707 44252.1620 64423.6875 20225.5997 269546.1006 30923.1186 253020.0601 267457.4520 207150.7328 287000.7719 233398.2244 306604.0553 172482.6624 202647.6309 292273.9423 231551.3058 270131.6314 260893.6802 107534.3549 171826.6295 292297.2887 324463.5854 201856.5239 190346.2898 268858.4333 222313.4818 282353.1334 283652.4602 281276.0222 Lactic 71 6302.8461 2914.0473 3513.3644 2768.7385 1219.8705 9167.9804 10203.1262 4299.6831 13850.2867 18598.2618 10626.8379 15351.9790 10706.5339 14521.2409 10379.8382 25613.1675 15943.7784 8489.4002 8987.5713 8239.9074 6873.3502 17868.0979 14192.5465 7508.9304 8613.0184 7021.3234 43804.1668 95836.4844 166551.9033 66349.6981 62567.3492 50769.6330 83637.3362 121123.7870 81834.5330 77271.6787 38129.7211 43420.5479 33046.7128 54018.4289 40725.5239 40538.1423 629461.4846 448138.8041 442519.6749 220857.8451 28292.8301 24815.3372 36907.3304 Lactic 87 784036.5679 295055.6830 395047.0485 178840.2233 230676.9713 850967.6775 1060492.7240 604048.7726 1398620.6950 1888820.4560 1764005.1530 1204117.1990 1159424.3520 1838289.8350 1059606.0810 2343430.2780 1635777.5760 957374.8217 1148944.3580 653023.0770 762125.2597 1370822.2720 1498831.1560 623819.7211 813923.5121 659560.2665 5060868.1770 8389313.3060 18562710.8700 7668627.6930 6362754.9660 5666545.9070 9083367.2310 11051685.1800 9648623.2390 7171473.6910 3741815.6300 3777946.5530 3720822.7340 5360353.8970 4194905.2300 4494874.8840 59020849.9700 47432345.1000 46452111.2800 23427491.6100 2773146.0430 2900329.0900 4084824.0580 Lauroyl-CoA 408 226.0168 112.3138 225.5435 115.2247 227.9050 229.6016 229.4733 229.2078 112.9208 114.5168 237.8430 113.1535 359.2284 351.1772 575.7962 679.4089 809.1062 915.8453 923.6496 1500.9447 445.0969 115.0886 1254.7997 566.5006 776.3230 456.6301 341.2875 345.2959 331.1293 452.8098 453.7842 685.1773 Lipoic 137 402.2798 300.5245 268.9571 Lipoic 171 145.7429 142.2019 66.5762 59883.3539 69405.1800 294.8743 258.2963 69.2739 176.6882 68.2598 74.0861 68.5873 204.8046 316.3868 68.5109 70.6128 72.8811 202.6015 344.8545 222.3508 435.9443 73.6634 226.1023 134.1386 342.6738 439.7676 148.1735 147.4904 143.4638 147.2501 125.4415 194.2182 128.3721 72.6934 151.7968 222.5566 335.3786 148.0796 Maleic 27 Maleic 71 22904.3532 19219.2065 13395.8615 33875.2753 43892.6911 14495.3774 12127.5993 10409.6170 19866.8460 11711.4090 9712.7908 8641.5165 18356.1538 7887.1868 6417.0049 12456.7823 12157.1738 8920.1002 11996.9450 6752.2309 11267.5006 7555.2123 12362.9683 3654.2940 7456.2792 6023.8143 61827.0739 68407.0363 123739.3299 97961.3685 72023.3292 86051.4930 71479.9890 68395.6179 83675.1680 43648.7089 86141.5002 62623.0514 49889.1233 91331.3385 62013.5822 61875.1363 70520.5312 82601.9027 71234.8070 78909.7601 68447.1397 52886.0596 56691.6227 Malic 115 69998.4455 37860.4035 31759.5596 168104.5360 94298.8654 116611.1487 124228.4586 136873.8817 288871.3851 134227.3498 14226.3558 237158.4265 144896.4810 23573.3718 139391.0792 90994.6728 138573.4049 152355.8103 120833.7802 186246.2777 179531.7159 48845.9866 36660.5732 92387.0023 286584.7316 147519.0658 10798614.9900 15382193.5400 8554977.5860 12761619.5800 14600585.2500 10528548.2900 18682847.7400 19194200.9100 17824723.9800 12827191.2200 13079681.3100 14039830.7400 4473021.7410 15137329.9300 11097570.4000 11519342.8800 9087537.8500 9434592.4000 9814583.5710 5545707.7870 9659619.3550 7897495.9610 11108841.0300 Malic 71 52335.1415 14361.5961 15347.9473 22055.9558 23275.6644 10295.0948 24308.5724 17794.1256 65857.5809 12254.2090 24667.6204 10420.2144 13824.8934 10143.9612 17892.4901 21188.0003 28008.3489 14408.4816 19697.1643 14485.8342 8379.6177 14698.5126 20535.1948 41721.6297 35888.6694 25907.4487 3460999.2290 4801515.6510 2730928.0300 4175535.1430 4513241.4590 3519264.9690 5632560.0380 6257607.9150 5715002.3500 3922259.2690 4083034.9380 4273034.9890 1284361.7770 4531299.3750 3553745.8220 3371805.8030 3102795.2100 3106688.9840 2986226.1420 1699955.7300 3155670.3040 2390406.7230 3459227.7510 Malonic 59 30230.3465 16501.1969 35863.0571 20136.1365 31304.9668 18119.0884 27559.4266 17659.0664 17191.8623 54516.9062 21477.6339 39188.0384 10435.0241 30421.5960 15008.2492 16160.3183 23748.0870 22345.9579 32563.2945 23028.7605 21267.3096 25437.1999 34700.8675 7201.8208 11324.0500 3825.0086 136799.6362 6739.9128 223950.7071 151903.6900 151721.9289 170632.8778 7746.9868 14587.4959 155914.7502 12120.1278 6010.8161 968.5253 6947.5955 130293.7702 109974.4438 133992.7940 3669.0225 5651.7870 8072.3607 19504.7440 139735.4664 144083.6167 149148.2012 Malonyl-CoA 408 61.5510 130.2684 73.3975 121.8888 56.1514 318.9730 64.8008 168.3931 125.3845 249.8953 112.8840 61.7303 135.1899 211.8292 56.7144 1014.1940 785.1600 590.0194 1122.4046 469.6704 765.8134 384.4381 683.4128 382.1754 155.6740 833.0469 448.2303 77.0362 544.9720 468.1480 137.5013 150.2119 144.3776 365.0711 619.2823 772.8006 759.5467 Malonyl-CoA 426 390.6613 59.4675 27.2253 62.0042 150.6138 Mannitol 89 172.2534 983.9261 1880.0843 292658.9468 258757.2533 4113.9183 1835.9600 30998.9626 4748.3706 939.7948 3646.9456 4552.8324 1629.2608 90295.8779 1652.0349 1402.1131 2071.9067 1081.4996 1876.1579 2084.6661 1772.5305 1856.6053 5857.8279 2716.2229 1552.4855 1219.3035 23500.6624 19396.6493 26207.7508 23510.5078 30275.8940 24272.9324 53798.8875 21827.1172 21586.0067 21765.5237 26589.1196 31665.3173 20512.7960 30848.0848 36435.9462 33821.5287 43758.5265 39605.7697 37203.4005 25076.4656 23445.6482 25252.0943 16094.2329 Mannose 59 2693.5391 2024.8583 6073.0254 63689456.7000 58825920.9200 1836.4398 8927.9197 2928.3645 1598.9605 2032.1945 2220.0767 1953.0719 2684.1161 1256.5504 2212.6276 2659.0935 7472.4161 3598.9852 2109.4197 1451.1929 3141.5801 1978.4382 2230.8083 2145.9140 1011309.9710 1307607.8480 742203.1772 1119397.2880 1236499.3500 1089233.8290 1172806.0820 1059441.4020 927986.7015 1284936.7330 1403748.3690 1685776.7900 662391.9165 1272812.4620 1169948.6850 1533055.0100 968268.1747 1163479.3020 1072996.5380 639767.2224 1150179.2430 1351031.3890 1186233.2650 Mannose 95 1937238.6950 37712.0298 44604.8137 995.3138 50874.2763 29245.2015 23363.4807 23561.1863 9026.0249 39913.5465 21395.9760 20508.2788 7606.4301 Methylcrotonyl-CoA 408 2485.1755 1010.1471 1845.7487 805.2082 1228.0803 1718.6980 2414.9775 2314.2260 1709.3018 2086.5406 1683.6937 2121.5792 648.7378 1695.1650 2725.2057 2184.1013 779.5851 2967.3465 1496.5164 1926.0541 789.6084 1690.1819 1584.5650 Methylcrotonyl-CoA 79 684.9061 538.3429 316.1027 102.7437 282.4044 94.9351 110.2719 192.0739 93.9423 224.1393 93.9197 195.6755 188.7796 97.6168 427.8245 198.3884 583.5881 1164.4638 396.9142 384.1445 12478.0803 13095.5923 12643.3988 9980.6843 12911.7684 10782.0246 14882.3599 10499.7237 12017.2864 10965.6838 11991.4065 11518.8777 6720.0717 13465.1994 15683.7618 18893.7162 12910.2439 15074.5728 9836.6358 7425.2509 13661.3188 12315.2317 13662.9521 Methylmalonic 55 311.1651 200.7861 192.8399 902.8697 100.9541 380.4673 188.9546 558.9820 957.4867 293.1237 565.8143 289.2348 291.6867 193.4878 299.2033 188.4333 477.8138 97.4054 575.1762 292.1463 386.7684 1286.5988 99.1265 486.4146 329.7109 119.8488 234.5282 476.2841 224.1326 465.5028 120.4924 783.8947 362.3869 236.4584 Methylmalonic 73 10204.5115 21716.9167 9087.5026 6366.8290 17916.4321 14745.6742 10955.4775 17320.3519 7038.7536 12772.2837 5882.0997 22339.1237 22252.9912 10196.6861 11264.2739 5954.3796 13790.8182 5197.0201 15234.2263 18823.6630 6634.2195 21402.6884 18598.3797 9036.8065 8769.4495 6254.6189 3802.0190 6586.7662 2455.5826 2923.7888 2827.4388 7005.0324 6459.5032 4012.6336 4389.8619 10937.2616 10090.8772 4206.7203 Mevalonate pyrophosphate 79 3008.9640 3587.8832 549.1214 2563.7643 254.8398 458.1794 682.3425 2909.5492 637.1764 801.0522 789.0404 814.9494 864.8454 1258.7862 975.4500 250.0325 679.0704 862.7531 983.0495 2445.3741 1038.4744 2511.4494 856.6463 2296.8805 309.4202 2570.9902 3649.1446 3343.0458 4156.2006 7027.9795 2522.1742 5031.5478 1998.0402 5290.6548 2439.3340 4317.2238 4530.7917 5432.3889 1216.2632 7273.4537 3413.5339 6728.3236 4271.4476 3349.3833 5124.4423 5172.6527 3738.9969 4865.7412 4934.5906 myo-Inositol 161 17963.2662 31440.6543 35231.7655 1656696.5590 1580542.7770 27784.3754 43641.4439 48418.3197 82541.9143 26432.8010 28485.2981 31365.7814 28724.3347 33410.6757 27091.2154 21340.8292 26033.4009 30357.5926 40699.3069 19921.8411 56488.7343 60484.1106 74622.5622 58959.2287 59899.8846 94007.4558 66839.8917 84841.6892 52625.8845 74110.6826 56617.0196 91057.8158 72984.7048 61058.6707 62556.1435 64714.5137 93591.0802 80093.2965 57303.3233 84125.9575 57861.5725 44560.9473 111934.6331 66921.2562 89169.8223 36657.8937 52312.8478 59707.2130 32203.4908 Myristic PAR 38647.2891 47360.4687 27587.7960 51218.9565 49115.5169 21450.2216 30639.2840 25894.1186 72436.8980 86561.4555 57649.1832 39676.7192 57482.2339 40963.3105 36821.9497 36542.3644 38868.0525 44806.7807 68190.3000 30895.4460 18070.2430 33692.7103 34080.6101 15691.3468 189378.4386 28096.1163 740629.2366 844237.3434 1230715.0800 988397.4665 880622.9204 1099595.5140 837045.4949 1276187.4000 1228321.6610 856205.9568 862821.7246 917416.8775 1400923.2750 862138.3187 906039.7128 915564.5612 887144.8695 845545.7396 916435.2225 1107237.7900 816501.1553 922430.4325 1036554.4110 Myristoyl-CoA 408 114.7685 345.9280 333.1612 226.7782 334.8761 111.8905 111.6583 111.1950 226.4674 115.7750 337.2114 453.0492 341.7638 457.2712 455.7185 329.5822 343.2089 358.3130 537.4560 226.9015 216.5741 342.3374 222.3897 339.3680 115.2407 572.8262 115.3709 686.0809 228.7512 792.2513 113.6840 235.7361 563.3088 113.7675 N-Acetylcysteine 120 288.2567 712.3104 119.7671 232.4328 N-Acetylcysteine 84 937.3962 229.0173 342.9394 457.1456 812.5205 458.6443 1148.4481 773.2402 341.9204 665.8444 1239.5465 231.7836 219.8928 216.6795 222.4247 782.3001 557.0479 573.9636 222.1702 1005.4972 109.0341 335.7582 437.2198 1026.9684 2421.3770 2298.9580 445.2404 1713.5146 2222.4554 797.7452 930.6220 793.8617 450.9875 1603.6047 1938.5215 688.8551 1847.1048 2517.7743 1045.0605 2577.6839 2540.8101 3935.6769 1846.7906 2107.8661 693.4838 1510.3570 N-Acetylglycine 74 2432.6785 3350.9389 3688.9867 3064.4271 2867.1280 1513.8506 5317.1374 4100.2597 3238.7543 4409.6741 3648.2874 3501.6866 1896.5185 3513.1507 1488.6268 4186.1837 1670.5686 7804.0568 4745.7323 8183.6542 4728.4387 3991.0388 1745.7867 3028.7722 2172.0417 3334.2591 21831.4415 31379.7070 26492.9388 19910.6658 29381.6653 25360.4211 23338.1569 31547.8522 30952.3254 23440.6635 27835.7319 27083.3245 13898.1372 29309.8836 19876.2858 25177.5733 24538.0706 26703.6234 33530.9251 14949.0239 28474.8279 22922.4243 30060.2472 N-Acetyl-L-aspartic 156 12296.1737 4525756.3930 4389058.3440 3758987.2530 4335261.9140 4327482.5470 4399565.1240 4525864.4990 4603100.0840 4662828.2850 4201859.9540 4681901.1330 4920758.8480 2546451.6530 4469405.9540 4613179.2590 4920060.1400 4424848.0590 4551340.5310 4858455.7670 2647369.4500 4270948.8890 3820945.3470 4829016.9720 N-Acetyl-L-aspartic 88 887.8848 5457.1309 607.5166 1262.3939 405.2201 790.2830 572.2981 484.0531 307.8031 604.2904 1157.4265 292.4444 880.0104 789.1809 722.7200 1166.5094 208.5135 1109.3929 602.9319 1080.7764 3326.4508 2165.6815 2311.1166 1524.8136 1580.3950 607.2907 38983882.5000 39257801.1600 33135702.9800 39244188.1500 39381048.0100 40118229.6600 41885055.8200 42939432.1500 42709733.8300 38429097.8200 41437856.8100 42184990.1900 23376462.2400 41641529.0100 42370597.9500 44574503.5700 39543564.1800 42832895.1800 43137263.7900 22910100.1400 37133537.9800 32524198.2100 43702811.2900 N-Acetylleucine 130 13008.2755 3143.7476 3958.2443 11040.8950 11412.9836 3614.8493 1005.5456 5125.0709 2725.6218 2432.8238 2093.6064 2969.7139 7221.1386 3333.0112 2168.3990 2719.2677 1503.2688 2749.8710 1596.6124 1038.9867 2116.9996 2480.2487 2682.4241 1768.3836 3503.9711 2398.9378 42698.5434 48073.5667 75292.5338 46071.2082 51548.9386 40371.2718 44694.9395 41441.0144 47760.2615 33369.7817 41048.1344 39717.1853 14958.3401 44633.1692 39067.9191 44409.7985 80282.3572 91402.9070 80895.2982 45428.5856 33933.8826 44313.0713 43606.7972 NAD+ 273 235250.9675 236398.8053 205082.0051 200714.7183 238316.7671 200118.5044 232960.0567 239319.7505 233224.5425 211459.1094 230624.8242 231798.2203 96481.8134 172047.9125 231889.6992 257518.4841 243900.0189 258415.9818 266748.8944 124170.7723 227514.2814 224982.5403 240773.9833 NAD+ 540 1395.0021 2459.1554 81.5205 204.5216 206.7293 165.5893 471.7615 478.3307 94.1680 193.5020 322.9780 211.1971 281.2358 94.3875 380.5782 738.1690 778.8160 562.4263 450.2873 823.1271 202.6047 535.5243 276.0755 1127.4673 808.0315 719.5220 1220788.3720 1325260.4470 1246638.4040 1200244.8130 1336041.8710 1185568.2440 1347805.1620 1322270.1160 1280401.6460 1155147.0910 1294876.2890 1327180.4990 577164.9993 999987.4830 1430872.1400 1453553.9370 1351910.1270 1443204.7670 1444254.1570 729379.7054 1261111.2900 1202733.7120 1257890.5730 NADH 335 183.7614 9688.8324 528.9101 NADH 408 94.9317 158.7887 100.7833 255.0853 106.3994 78.9515 91.5700 463.9414 320.2743 272.2047 92.8611 80.0375 190.1420 153.3790 185.8879 188.3641 188.2938 472.5292 323.2805 14841.2117 7186.1226 6940.5331 8684.0117 4648.8290 7408.3714 13764.8325 4196.7911 7523.2384 6269.6821 6708.0689 6381.9100 5196.1244 47974.8052 4428.8093 5647.0576 3797.0484 6760.3898 11327.6827 8117.3062 4467.7455 5032.3667 7220.0698 NADP+ 134 89.8603 63.5798 6969.8632 4469.3820 3065.6631 7352.4207 4562.1422 4956.4197 5998.3787 5926.1067 6473.4414 6546.2533 4444.5092 6002.7923 637.2954 3999.6937 3361.9644 3119.9023 3569.9593 3099.7601 4753.7238 1491.1452 2973.0295 5326.7385 6460.1620 NADP+ 408 1554.4842 69.8947 111.6343 89537.6921 79951.7014 39381.3162 89632.4687 67646.1364 74725.6654 68613.4193 77613.3507 85398.4203 52442.4489 76736.1456 68018.2181 2770.2777 67335.8640 29673.0913 51491.7718 41798.9173 53878.5438 56171.1356 8507.7861 40840.7883 49564.7356 88746.6214 NADP+ 620 555.8460 5290.6013 198.0453 532.6259 292.9959 130.7130 857.7803 671.3741 573.4248 134.1452 311.1389 346.4909 141.9004 128.8704 1383.9691 1139.2254 567.0686 891.0766 485.7486 596.8688 484.2183 198.0878 342.1832 2499.1201 1129.0991 1494.9623 289566.5775 241931.6894 136134.9261 279245.0399 250874.4147 250876.3724 262689.4499 251141.8009 267649.5173 183775.2483 230131.1464 236961.3680 24102.4915 263240.9879 164172.0599 170805.4037 140450.4065 149300.7557 162714.9186 50210.7736 159623.3514 145561.1384 280762.1926 NADPH 328 5444.8971 1308.9403 4813.1439 5768.4146 1647.7872 2079.1621 1681.7994 1837.1756 807.2266 4762.3373 3490.4306 3832.4114 1999.6226 5441.6172 8578.9278 7144.0132 403.3155 3551.9548 2642.3867 3288.6118 6879.8346 8182.8269 1452.6219 NADPH 408 71.5284 124.9520 53.8477 184.6342 64.2881 407.6015 118.6953 168.2711 53.4435 115.1386 130.4266 169.1162 127.6262 178.7556 248.0603 256.1499 216.4901 21750.0402 11266.7193 36242.9244 25646.5379 13849.1523 12279.0355 6690.8701 7834.1732 3618.6775 26142.1327 27472.3427 26485.2440 12712.6648 34544.3854 48464.5565 44595.4452 6772.8270 19097.9071 17698.3502 23717.6783 39955.3014 43276.6870 15964.2057 N-Formylleucine 114 7865.9298 3624.6355 3212.3247 3927.3199 3688.6607 2762.6629 1288.9586 2116.6458 1191.7331 1460.2912 1848.9542 1726.3605 1537.3757 5119.5685 2619.7218 1571.9095 2897.8865 1873.4577 2199.4803 1996.0280 1322.9376 5927.7915 4147.9317 2039.3122 1952.2087 1410.8854 4617.1825 3576.6683 7754.2827 5972.6379 6723.0014 3786.8445 4388.2348 7496.2586 2968.7566 7501.0093 4295.9849 4812.2070 8891.4258 3721.2404 5405.5703 4965.6922 7682.7462 4968.3207 4759.3396 6870.6269 6401.2489 4256.0635 4691.2035 O-Acetylserine 116 9631.0075 3629.0167 1746.3561 2388.9876 943.8861 4919.1525 3034.2963 1697.3832 3937.2277 11230.1926 4324.9599 2759.3441 7551.6785 5791.8134 949.1124 2873.0931 2305.9271 3185.0600 3665.0058 1738.1961 3033.1790 4124.3564 7648.9510 4126.1188 5701.0200 1679.5349 472519.4349 502778.3984 621842.3802 534064.3629 521892.4650 532989.9824 554162.5423 542775.0403 561598.5306 400246.9247 555500.7972 436611.2045 224860.9239 551509.8837 547449.2325 559826.1015 616881.2054 811007.6386 729458.4046 351752.6693 486757.9493 393384.9187 551836.5945 Octanoic PAR 1728197.4510 876467.1904 938932.2252 316556.5183 306952.1695 453985.9892 437875.5802 754431.0614 495225.3459 469231.1706 470340.4075 685779.2365 932317.4775 494192.8532 613436.8560 603358.4722 553722.7338 650630.2885 566239.7863 684273.0151 744312.2139 852506.1637 857961.3422 322894.1562 445182.0696 418267.3179 1232544.4510 1338814.8310 1791369.4010 1266605.6460 1176137.9000 1438322.9900 1212727.0540 1650640.9210 1211274.7070 1380096.3870 956912.5174 1035502.2620 2495875.0650 1264317.4770 1568155.0430 1225973.5680 1217440.9120 1101332.0330 1137321.8810 1615179.1210 1163148.0220 1100063.9960 1330337.8350 Oleoyl-CoA (18:1) 79 119.0121 117.8178 113.5167 113.5278 114.4328 332.7930 111.7623 108.5587 224.5153 110.1101 107.4996 462.5617 691.4626 454.6019 1026.7002 340.4113 1030.1824 1044.0916 340.5785 814.9587 698.6359 1263.4439 1144.9073 115.6172 347.3278 795.6427 572.8032 450.8864 228.5004 594.5748 227.0748 227.7787 113.9331 696.2737 O-Phospho-L-serine 79 34855.1212 84273.7149 39099.8636 29149.0973 37867.8563 24299.3562 17037.6929 23859.8790 13220.5861 39549.2634 99733.1042 53502.5210 2417.2851 40701.4696 60848.2691 31926.0209 6523.0800 14241.9656 12022.0269 5402.2063 50284.3212 102396.1948 37835.6693 O-Phospho-L-serine 97 1189.0976 961.8659 1657.1317 1415.5480 668.6553 1057.9441 1013.2624 379.4714 1436.1436 507.4619 637.0026 1154.1674 821.0032 675.5851 2062.9851 715.3743 1760.7301 678.4775 1244.7433 877.6444 1351.4623 724.0504 536.2323 1962.8526 1244.1157 1039.9299 173244.7949 146013.7055 95861.1687 155865.7747 125526.5057 65328.0686 65686.8423 92219.9074 74439.0198 144464.2924 163574.8870 152874.1634 60212.0925 134866.8566 173322.2303 159439.7547 46876.9616 59941.8389 43554.8050 34891.2981 137907.9790 165729.4382 135644.1207 Orotic 111 3456.3370 5517.2162 8136.3085 2175.0535 4631.2126 2801.8253 4429.9015 9681.1056 8043.5639 6278.0806 6714.8093 9919.9220 2136.4939 3036.3572 4525.7743 5904.4435 11946.4709 4031.9036 2947.5838 4810.8672 5579.4843 5057.3265 3968.5911 7318.5325 5805.9812 7102.5140 138068.0883 172425.1688 43712.1849 228693.1993 161535.1532 129031.0061 100976.2166 223592.4022 151638.0580 136192.6192 151315.8881 155640.7808 32055.1986 202040.2186 89149.6965 80824.8307 25986.3314 29854.3468 24478.7977 37325.4362 72511.3664 77324.2664 121457.6198 Orotic 67 980.1591 1727.6690 410.8287 724.9272 312.3988 494.4036 958.4577 993.9779 480.9186 760.2283 704.6276 311.8172 1032.5613 1041.9382 2152.9069 674.1293 273.2066 196.3524 1145.7682 810.9005 936.5474 1148.1860 593.9505 1365.2013 1505.7104 186.0245 10253.3894 10764.5477 6908.6965 10048.2336 4791.7634 12888.9730 9519.8105 13150.0203 7096.9314 5554.8502 9424.7345 10230.2333 3137.5778 13013.0961 13264.7970 8283.1836 7833.1976 8268.6309 7327.9651 7116.1254 9447.1124 6782.4065 13476.8215 Oxalic 61 38019.7404 49857.4610 33686.3319 74493.4451 73402.6299 76877.5784 70213.2614 63352.4254 77871.2974 74981.9343 80032.4394 60309.6375 50901.0147 62226.9360 83652.3299 88498.9859 89490.0501 80103.9257 67483.9849 75817.1182 65413.7959 68764.8683 63122.3674 72124.5206 69215.6953 79654.5253 339247.4424 288652.6731 329441.1238 397951.7801 360744.1909 335475.7486 333665.5302 388636.4705 362778.4622 204922.0397 311957.1733 276203.5822 144113.6429 334145.3546 293788.7315 285366.8378 347562.1286 338140.4304 310667.5108 250518.0058 291720.6193 312892.1015 310766.2382 Oxaloacetic 87 12407.3492 5232.4877 4913.1716 1963.0463 4311.0983 8268.5854 5570.0773 7145.2094 2569.5977 5875.0731 4362.6697 5895.4366 7889.8472 3858.7467 4618.1689 3614.0230 3926.2373 3683.2427 4929.6273 3337.9293 5171.1676 4491.7868 2008.6342 5541.2742 2714.4375 4630.9570 5774.0801 2521.0718 2012.2175 2624.0838 2547.2651 4353.7472 4125.1916 1527.5838 5677.1418 1963.5663 1601.6810 2352.4049 10218.3549 4635.5244 7415.6265 6988.7685 2425.7785 4081.9708 2789.0112 6361.6435 7739.0688 11165.1564 4815.2348 Palmitic PAR 395752.1063 182645.0052 155632.2109 305840.3150 295948.6771 166636.6991 171362.4777 211489.5138 317337.7379 437742.1974 238434.5542 259870.9881 351335.0615 211419.7513 135263.1291 194489.4596 179880.4786 218323.2484 269721.9846 190261.4603 214847.1289 192256.3244 197521.4553 153488.3680 542320.4487 209138.5722 2720486.4490 3163844.6570 3432773.3100 3094555.0790 3118659.3830 3357845.8330 3085599.5400 3757508.9360 3467248.5720 2866968.0660 3052166.9340 3345561.9430 4876023.7230 2596963.7360 3750353.6250 3182929.9220 2838013.7220 2624763.0900 2875667.1680 3414956.7890 2957094.6610 2315053.4310 3558931.0410 Palmitoleic PAR 139869.9358 62094.2809 62247.7715 18466.7736 16276.7662 58932.2295 60316.6018 77803.3913 75344.6528 128970.1306 78809.6138 105477.0624 130673.7665 113149.7272 85693.0878 95342.6178 84018.4331 78111.9435 131723.3789 78957.8402 73935.6491 109085.0578 106849.6048 47059.7099 380229.2445 49337.2401 333524.6520 398046.7966 456651.3087 404408.0023 394886.2785 520884.3975 384339.0205 439964.1308 481850.4497 366343.1759 363732.2023 394833.7483 561037.6953 358875.0453 391623.7890 391805.2290 352243.7339 363470.7181 381382.4222 559596.9254 353286.0403 332449.4285 441130.0222 Palmitoleyl-CoA (16:1) 79 320.4562 116.5804 221.4241 114.3230 223.1943 111.5769 117.1707 229.9470 107.9079 111.6931 569.4791 342.6350 575.5810 229.9409 341.1853 578.1167 792.6481 443.7358 565.9401 223.9599 229.6796 229.1473 360.5029 459.9773 452.3004 456.7717 690.3080 684.9373 570.9412 688.2261 450.7906 762.7469 962.2847 Palmitoyl-CoA (16:0) 79 231.3494 229.5243 116.4189 231.8345 115.8020 113.0301 114.7889 113.9983 1252.3083 340.9237 689.3923 1508.1968 331.9366 468.6306 684.5698 807.5230 222.8429 923.3363 917.8362 789.4748 437.1052 344.2760 343.4073 339.8901 342.5706 564.3082 327.1992 452.2935 475.7088 217.9344 116.5494 Pemetrexed 297 882.6702 1365.8633 1655.3815 664.6547 349.6768 595.2983 346.5488 829.6864 569.7540 391.5230 494.4479 896.3554 681.1666 390.3221 1200.3661 1788.1885 1805.7864 887.0652 596.1998 708.1753 1482.5871 931.4021 1043.6668 1778.4696 788.0379 716.5021 714.5257 790.3283 387.3993 Pemetrexed 321 567.5600 Penicillin G 289 8774.5256 963.4042 3859.0732 2802.3989 487.4600 1473.3083 2905.0966 2899.2711 1430.0508 1417.9408 495.2168 947.0963 986.5769 2842.7326 493.2345 3934.1493 969.8121 1980.7469 3311.2069 964.8433 491.2538 487.0230 1418.1335 991.3849 994.6045 991.7262 1948.0684 951.8790 1960.9922 5380.8613 968.3888 2909.2824 4515.7258 1459.4319 2055.9632 1486.5526 2897.1502 976.8233 509.1143 964.0712 496.5770 1027.1842 1410.9393 1532.0361 PEP 79 3420.7598 851.6372 808.8577 1506.0938 323.8797 420.1315 581.3406 967.6101 256.6962 665.5382 633.8892 312.3064 493.8014 310.8703 410.6444 225.3676 880.7547 503.1396 638.8205 686.7623 394.8868 1072.1711 391.2825 1171.3477 482.4372 1129.0592 621298.6361 386166.5041 368457.0138 536858.8888 526593.3304 415824.0350 401691.5834 335398.3385 335110.3268 511748.1854 537052.9290 538550.1138 120152.7792 790760.6630 523200.7406 507905.1318 185788.8445 281669.2117 298297.7869 242139.4197 600942.2064 507974.5853 450857.2254 Phenol Red 195 4105394.8130 3371556.9350 Phenol Red 93 332.9037 4550011.7840 3745986.8270 340.4744 303.3183 735.0202 310.3018 2273.5773 639.6647 1216.3830 1418.8090 1140.5927 2011.7868 2043.3485 3271.3665 4185.7046 2853.5166 2118.6313 2401.1636 4303.9490 1481.9143 863.4735 1993.6802 6445.9114 614.9395 2315.0060 2334.9523 1115.2424 3733.4079 3088.7487 Phenylalanine 147 3210.0867 767.2002 1281.8872 13198528.1400 11012875.5400 2645.4202 2491.8116 2020.0237 1887.2508 10125.7712 4004.9548 1312.8145 4923.2154 480.6077 2484.1581 1232.0359 2100.1776 1696.5030 3777.3606 1526.4352 3033.7698 2273.5659 7452.1989 4637.8408 3817.2075 1598.0273 16998758.1300 17118499.3300 14621736.7200 16345416.8100 16101941.5400 16302477.9600 17013470.1300 18801106.1700 18348805.3100 13687388.8900 18255432.8400 18073358.6700 5505511.8820 17817054.1500 18557807.3300 18243448.3300 18508051.9700 18813175.4500 18807310.1300 8374691.1960 16389284.4100 14380644.0600 18270214.7200 Phenylalanine 72 5316188.8670 4233601.0710 262.0967 321.5209 6658425.6970 6780690.6800 5593047.5010 6503149.0420 6826875.3560 6497936.0450 6995085.3030 6984850.4740 7115960.9750 5571381.0730 6573845.5900 7297308.3070 2348156.3610 7164986.0720 7184946.2350 7398569.0150 7487392.1770 7352275.0700 7379600.4330 3386084.0640 6419701.0830 5661031.3590 7254176.2560 Phenyllactic 147 25804.0908 12732.7941 12329.6349 14356.0133 7002.5716 7141.1933 4968.5289 1955.4286 7427.8643 4515.4483 2772.8434 2453.5943 3180.6424 2710.8841 3008.1979 6609.0071 2855.4973 4205.0284 6150.2073 2720.3875 5030.6598 2062.6020 3581.0327 2952.0916 1933.3528 5378.1169 6370.9291 4552.4046 10200.9238 4640.3229 4223.3868 3643.5166 4891.8853 4955.4999 6997.9070 8854.8982 5895.6837 3588.3489 6053.4572 5178.1760 4137.4499 4953.3665 4047.0618 5078.0627 4382.4789 4962.3019 2500.0783 3566.2769 4163.8101 Phosphocreatine 79 4209.1169 2056.1280 1021.3855 3607.9765 757.7749 1716.7781 689.2177 1264.4160 1086.1201 947.9599 311.9526 916.0835 593.4458 834.9702 2954.0760 1550.9670 1195.5030 719.5808 476.4063 840.9604 197.7172 398.7101 993.7222 3093.7118 2593.2814 1909.2424 10102400.9900 2820554.5870 3608045.1380 3054206.5000 7095110.0570 8163866.1870 4620733.0600 1135830.5850 654815.3415 13184018.2800 8475119.5210 8348916.6610 5645384.3420 2426661.3870 18092188.4400 17534908.3600 624091.7767 2508950.7120 2563032.6560 3091280.4980 13460782.1200 15434199.6300 2445604.4910 Propionic PAR 6532.3851 77368.8881 42028.2216 25354.3822 10666.2361 27671.9159 28074.7569 25653.8016 26207.6511 33693.5265 22820.6295 22778.9240 52115.9548 23928.7564 27212.7961 10554.6099 54146.1434 Propionyl-CoA 408 58.4053 234.7298 220.8019 133.3132 54.9718 64.7692 54.2672 68.2813 64.2559 55.4477 173.3764 124.0807 123.5008 58.3823 249.1596 64.1247 63.7438 59.8191 54.0810 53.2743 2200.3665 912.3338 857.6958 1193.1425 1741.8208 462.6805 331.9989 773.2584 279.0622 1245.3357 1067.8986 714.2821 601.3902 429.2305 2736.7364 1320.0171 309.7982 1281.0165 1815.7685 526.5520 1174.4774 1800.0655 1615.4079 Pyroglutamic 82 2944.9194 3139.8982 2326.1270 2080829.4640 1578033.1450 3810.9206 4385.7091 2773.8691 7355.2692 18467.0354 10170.2743 5698.6560 14333.3232 9010.3313 2937.1274 5607.2110 3937.7798 6993.4043 6910.4421 7343.9380 4296.5616 6527.0233 10217.0001 5812.6157 10407.9898 4213.0386 37366.4380 47788.3019 37279.8721 42712.9632 39699.7833 36050.7571 30811.9988 24673.7332 32254.5742 34943.8450 31920.7313 38449.7638 9161.8736 42538.8461 27842.8960 29105.3032 38429.0048 28626.3206 35400.6336 40461.7868 28741.2339 45633.1550 33275.2840 Pyruvic 32 8866.4133 3491.3068 5667.3494 1521277.4270 1234249.9830 1894.6718 2188.8907 1001.5113 1487.5546 1828.2532 1660.4204 993.3285 1720.6263 1182.3695 1735.6323 1458.9596 2142.4217 1711.9358 4672.9912 2079.7551 1252.9124 2249.4911 2027.0388 1438.6350 1247.4393 3699.2634 9218.6039 30716.5376 20305.1212 17988.6095 17787.6169 20463.8691 17694.6303 27917.1528 21300.1844 12148.2778 11756.0183 12755.3295 4917.3040 9299.4517 16490.0785 16721.0498 30897.8648 25257.7119 34242.4523 22697.3026 5975.6604 7131.3512 20040.0101 Riboflavin 243 764.8814 498.0301 1283.7729 1234.9454 124.1931 251.9195 242.6089 505.3091 125.3541 378.8119 380.8650 248.6712 125.9811 125.8323 245.9831 252.6515 255.1748 124.2237 132.3616 391.1570 517.5507 247.2676 1531.6774 519.5185 396.3597 263.9876 387.9655 392.1322 390.7533 372.3389 645.4597 517.5741 392.1792 S-2-hydroxyisocaproic 113 1309.4804 S-2-hydroxyisocaproic 85 7161.7434 3621.9456 3908.8748 7665.5239 5285.8825 4155.8255 3906.3693 4504.3988 2606.1581 5590.5870 2475.2735 3244.9004 2781.9816 2417.9842 3106.9525 4287.3964 3082.6713 2811.9095 1815.6991 6266.2599 3625.3661 3425.6048 2511.1067 3146.5345 5044.4956 6288.4482 14966.1933 19418.7539 24272.7009 22415.8275 25081.3462 22621.4209 22730.1386 19774.0267 25336.9194 14790.6584 19151.8061 17910.0539 17420.0746 21238.3018 18992.2170 18532.9128 20838.7625 20169.8107 21212.7065 19564.6904 15691.0980 13290.4224 18655.0423 Saccharin 42 5314.5664 2725.7428 4962.9200 7832.4161 2752.3963 2414.7786 4353.5107 4640.0664 6780.9677 3687.4564 5803.6345 3616.7790 1400.2837 5920.4434 1962.1812 3116.8905 3276.6798 3968.9977 2784.2308 2208.6627 1600.4543 2536.4434 1706.3385 1497.8090 4147.6548 1228.8474 1076.4056 2092.8347 3830.1948 2178.8332 4557.2303 1357.9967 2984.4928 7087.6995 2288.9174 10702.3428 1577.5150 1206.3786 5258.6098 3233.7723 1420.5433 867.8272 811.4786 1019.1256 3441.7153 2539.4075 2804.2608 3181.2538 2746.7755 Sorbitol 71 626.3728 805.2007 749.3730 226801.0972 211226.6575 1211.5861 1785.0923 18559.0507 2115.2211 1624.2781 3156.2835 3625.7751 2364.9269 70237.4963 2101.0866 1493.4597 1103.9221 2632.8538 1668.9083 730.9935 1699.0855 1582.4626 1299.2978 2314.4486 1794.0080 1220.5609 21475.2070 19655.5088 23438.2944 16763.2726 19747.8283 15302.1054 37132.5247 23928.6408 17696.4659 26748.1650 24466.4284 22049.0345 15215.3193 20987.9717 18604.5838 19855.8090 36070.0249 30079.3879 32802.0926 20544.3815 21220.2751 25413.6242 13718.2819 Stearic PAR 14999.3126 24626.5746 18160.4955 58088.1142 34178.8293 23673.4442 18445.1278 14192.8742 54149.1097 100863.7322 58347.5274 32169.1419 63540.1619 38112.5396 31009.6564 21940.2875 50646.7855 26348.9889 49014.6243 43610.6673 18058.8180 41013.4125 112881.1159 18329.2273 119195.8394 16794.5123 658126.1047 808279.5447 1108421.2070 887776.7160 869112.8152 914071.9968 793721.5449 1022985.8110 1134732.8850 718342.2683 780045.9131 886138.4681 1782202.4710 753573.8034 761727.2589 764688.0851 786502.7707 743640.5280 788445.3908 1246095.2550 894562.6617 825665.3132 1031821.8870 Succinic 73 29141.3501 7418.1506 12902.4106 30103.0929 56455.8123 12716.9240 22567.0855 11496.6658 11859.2413 12263.0253 7648.9921 25769.5528 18018.7869 30039.3355 10327.1180 14582.0511 13833.1928 20848.3942 7992.9460 31406.4048 25969.8404 8035.5017 16424.3332 10648.9415 6730.1720 4085.0424 339925.0020 481474.6548 390571.5487 355821.5762 352615.6104 372804.1847 358475.7631 361550.0330 403072.4816 337452.8434 417325.4932 429895.5326 246744.3863 502867.8355 422621.4387 429659.3186 275408.7531 279284.1730 298827.5705 251369.4802 391567.0382 357066.9810 429936.2896 Succinic 99 5253.6039 3639.8091 10133.8807 3957.4993 7648.1825 3030.3590 4299.2130 3870.7541 24990.9300 4752.0633 8210.6056 2196.1231 4856.8123 4157.0988 6002.4449 6495.4629 6264.0179 10001.0442 4066.6941 10017.9333 3928.7816 7776.6703 6403.6706 9201.9296 2456.1236 8149.9504 46488.4068 60387.3128 50150.4678 51430.7179 53777.4092 49663.1113 48258.4835 48710.4864 52654.2389 42156.8858 51227.6919 50614.2378 31035.4087 66826.6679 49803.3486 51144.9022 41134.7562 43815.1621 37466.4723 31610.1563 59214.4715 43661.9001 67160.4530 Succinyl-CoA 408 97.1845 83.9429 173.1246 80.9462 94.0455 74.0099 162.0838 163.7039 242.4367 187.6204 581.7424 75.3609 80.8686 84.9930 424.7750 85.5729 2769.6407 741.0401 301.9620 2165.9948 755.3009 1224.1579 1381.9687 185.7121 196.7158 1037.8950 661.7454 1499.4441 181.6534 2306.4785 1945.5019 1853.9766 178.6712 92.3778 94.6352 541.6039 1318.3121 942.3997 2826.9678 Sucrose 89 2924.5288 2785.4328 1864.9161 1800.4596 1791.5188 11382.7309 6999.9015 2937.6610 9787.5132 7304.4837 8165.0081 6969.3454 7622.1164 7762.5100 2208.7618 4848.6525 51800.5269 11419.0608 10696.2254 3199.3140 4722.4813 5919.4032 14624.7761 7069.4735 4648.5889 4296.0228 9406.9519 54324.5349 26387.4593 41509.6015 35800.4585 37289.2989 24739.8311 60908.4288 27189.0918 5816.2010 29147.5032 35446.8377 22087.3531 18927.2449 76709.5198 16494.1016 51617.7478 30803.8402 21613.9086 52924.8154 13547.7597 10328.9865 26128.0890 Sunset Yellow 2- 171 1830.9418 1446.3913 220.7127 1123.7749 1469.8728 336.1321 337.1814 770.3607 214.4386 858.9967 221.3579 221.1739 431.2264 323.2353 534.2398 656.8107 447.7930 223.8531 759.4487 1226.2987 320.7823 388.9267 959.7004 559.3954 4584.2464 3932.8323 7995.6145 7757.9017 5595.8199 6574.5577 6258.4040 9302.7348 8290.8137 4260.2482 6362.4543 5236.9301 5511.5139 6018.7865 5427.3283 9213.7393 5211.3007 6641.3873 7332.6361 7365.9214 5544.4555 4917.1461 11420.9840 Tartrazine 2- 211 269.8518 1933.1097 1481.9783 5578.7384 6333.2349 2886.6331 3223.2615 1735.0360 2461.1669 4059.4904 3512.2807 3807.3736 5129.8173 1630.5232 1270.9409 2548.3279 1759.8643 2301.6907 4214.7176 1956.1109 1506.8211 3361.7785 2836.1592 1410.1154 1411.3076 1676.6976 470.8865 446.9890 737.5500 140.5102 647.8472 394.7778 566.1311 1005.6321 533.1165 730.5486 368.5947 1050.3016 2214.2023 322.4031 371.9590 475.0455 589.5990 218.3091 989.0616 776.2626 500.2563 447.6938 206.7276 Taurine 80 2483.7252 4085.8073 822.7474 39438.3051 36953.4822 30694.4705 15265.9215 1934.6764 7733.9668 13986.6374 5461.4792 31505.8512 6326.0662 403.1791 2721.8127 780.9496 4382.7021 5078.2679 2778.0720 8606.6078 4341.6257 2380.9696 3951.9281 5279.6999 1938.9934 1932.7798 8641281.1060 9765706.5640 7063508.2800 9222124.5290 9475591.4080 10315056.6000 9640889.6670 10205432.9300 9627054.6360 8582023.5600 9507754.4180 9687752.4730 4112018.1600 10195219.6000 9977320.9660 10155252.2400 9207215.1370 9139129.9470 9199993.3550 4795722.2540 8698082.1780 8004824.5310 10027285.9200 Trehalose 59 1549.9642 1775.7314 2148.2505 30015.0800 42421.8357 3159.1964 1702.6005 1686.2858 2910.3695 1683.5229 4146.1821 4867.6540 3290.3689 4978.4806 2686.8253 2499.0963 8152.4764 3455.0729 2827.4074 1332.4674 765.6409 1348.6426 623.0819 2064.9847 2753.8314 2718.0807 50500.6546 80161.4328 20785.1643 84391.9661 69501.2323 71727.3528 47471.2270 75723.1170 79004.7811 52711.4086 71058.2906 68977.7094 3276.4093 18590.0044 19185.9404 22494.3944 63572.5342 47805.0821 36494.1131 7525.7250 23632.6210 25930.1920 68058.0916 UDP 111 4006.0971 819.0744 62.8710 1295.2382 423.8505 791.6190 340.3016 240.9640 617.4477 655.8232 209.6316 124.6343 204.2813 146.9458 887.0999 322.1294 379.7834 402.6699 285.8127 480.6569 410.8038 464.2616 199.6670 968.3718 1164.8082 800.3375 44800.0104 65298.4842 46491.8510 68510.0018 58878.7233 53541.1937 42986.6593 73139.4100 79904.9882 32671.8423 52877.0582 52240.5454 4217.1039 90030.1215 44794.4320 32714.6246 30882.3891 59946.0940 49091.5941 26598.7552 41771.5778 29470.5834 148257.4034 UDP 79 24167.2089 8692.5712 904.8440 10503.2939 1522.8781 3341.3291 1424.8828 907.5788 452.2920 3353.6389 3055.8915 2574.7605 1818.9882 1383.0538 3705.7987 2416.9222 4941.3842 5209.0324 3939.3145 4248.0950 7143.3598 1790.8936 1615.0070 5575.3287 7480.2307 3749.6571 335407.7382 526770.1037 393891.1047 587690.6038 437675.9542 417859.2019 337105.1193 588055.2811 637563.1441 299876.0832 392872.3651 434138.7211 33651.3695 941143.7438 317408.4951 239137.3216 279862.9822 445457.6500 425642.4205 216888.1865 279606.2327 221774.3318 1258122.7730 UDP-glucose 273 83114.9255 83555.1800 58199.9058 88852.4426 88359.7562 88863.2532 89567.9524 82632.4181 93495.6344 85532.6294 101117.3393 100175.8770 35339.5774 91061.2843 86693.5454 86328.4611 44093.2701 57732.6147 56980.8604 40067.1542 93040.0183 67296.8685 96871.4275 UDP-glucose 323 304.0653 179.8785 180.0374 398.2337 90.6131 91.0305 86.4942 178.6529 441.5661 428.8475 176.8633 86.7817 85.9543 257.8018 344.4107 88.5287 96.6279 94.6284 1376231.0620 1550851.5480 1016384.1580 1340922.7670 1422673.6980 1352997.1540 1453046.1890 1416376.7940 1440876.5850 1434606.0600 1530978.6760 1689515.7280 558003.4027 1487172.7110 1435017.8670 1516228.3070 754366.0831 1028547.5330 954111.0962 668321.3908 1410679.6130 1123855.5260 1696773.0020 UDP-N-acetyl-D-glucosamine 79 2855.3877 1048.1404 207.1978 745.5935 108.8154 288.7181 214.3653 205.4419 107.2231 302.4667 210.2966 322.3861 853.0669 424.2151 629.3332 506.6650 212.1035 507.7063 201.4273 101.8270 491.2370 539.5955 706.7117 894.7908 1676716.4000 1583677.0980 1219954.6420 1508802.0110 1549897.5890 1636911.0260 1662592.0180 1523479.3030 1427720.3800 1715613.2410 1800607.7090 1872849.2130 728750.7490 1782715.0620 1869444.2410 1724524.2650 1375046.2050 1496205.8550 1407252.3690 825373.3951 1810933.1950 1665711.3740 1534267.4420 Uric 124 569.5447 557.0666 744.5833 888.9641 739.2980 2118.3456 1854.9310 4086.0961 4033.4479 12486.8271 4890.1019 2326.4538 6075.6059 3551.7717 2016.6120 1389.2974 8266.0291 2123.5066 5658.0931 2089.8962 2627.0898 6065.3401 5982.9405 3727.8301 3940.3049 2603.9787 7534973.3940 6603802.4160 6952497.0020 8805809.8460 7734721.6650 8827542.9630 7270023.5910 7585161.0760 7167036.8540 6035844.1220 6899450.2780 6976368.1590 107782.0298 7780281.7580 7578761.1190 8271749.3880 5065079.1470 6418942.7960 6501861.7800 4169236.2610 8383466.6430 9060649.8760 7711727.9970 Uric 96 1129.8894 323.7568 2768520.0330 2482338.4040 2518029.6590 3229750.7350 2798008.3340 3175436.9290 2712888.0920 2734514.8240 2745940.7440 2395255.0850 2550742.0870 2563370.6500 82436.3965 2877094.0120 2688820.2740 2938745.0010 1862724.8910 2275580.0440 2349508.7240 1661804.7600 3005345.9590 2981508.6000 2887973.6020 Uridine 111 2659.3657 674.6493 1830.5700 1605.6205 781.2865 1566.4486 904.3308 1460.2384 2130.1261 2819.8193 1514.9369 1053.1057 1608.6983 1773.4556 1834.5483 982.8136 575.0474 2022.8358 2206.1487 1410.0704 2390.0117 1794.3465 1665.8840 2153.2711 1318.0022 1072.0637 181099.8305 280705.7456 459839.8236 251530.6185 135744.6361 223869.9852 143880.8136 343694.5499 239844.8069 134532.8067 154116.7054 164690.8392 73812.7491 647643.2511 147816.5583 156075.3737 1202654.6420 896020.3398 887603.4421 357797.7785 133526.7809 125499.3822 155994.2403 UTP 79 29059.3427 8403.9609 408.0390 4480.9566 1426.7587 3818.0410 2542.4796 1443.2144 1839.0059 2258.6320 1837.7005 2336.6722 1724.4404 1745.5077 2780.4326 3011.9711 4038.2705 3570.1522 6683.4998 6188.8733 2094.8874 1616.4818 1577.0995 16520.6551 4103.0167 4273.9260 1640265.8730 704603.3899 676270.8143 1278929.7350 956616.8704 777041.6678 1140538.2040 458637.1289 422284.9645 976145.0435 1134997.5470 1057941.9030 221279.0097 763848.1868 1404108.1320 1287284.2450 174418.7639 501350.7748 404827.0017 364092.9013 1218270.4000 1263849.6140 648514.1554 Valeric PAR 272344.4309 102235.7131 122530.7712 290997.9560 315024.9830 196617.7777 217393.5530 231100.3512 206775.5776 254944.9437 264413.4894 183093.8968 183257.8278 173007.8587 181315.1108 159034.7190 197450.9270 248114.1857 240891.5479 235723.3721 197084.3169 194992.5327 176798.2975 189425.9502 201988.4521 199982.3895 173793.3909 131201.7711 228733.6998 215358.2978 172414.2321 194674.2783 161696.3214 151119.8276 182057.3402 111588.3710 147201.6932 146380.1970 323518.4654 214602.9050 226546.8357 191568.2872 203021.8837 169726.2831 173544.1611 205783.9943 178728.0164 176370.2695 166042.2335 Xanthine 108 5213.6951 2526.0266 2611.4935 1801.7286 1217.1313 1437.3500 2636.7726 1722.6188 2064.0161 12670.9979 1917.9055 6326.7874 6438.3344 1187.5952 1018.9898 1273.4225 2942.2656 2095.5417 8425.4454 1641.3990 3863.6945 3897.2446 4605.3703 1392.8067 3071.7349 2041.2238 177149.1324 186940.4972 125006.9601 211054.9931 197917.5407 223102.6436 247074.3803 241489.5337 216012.1762 197416.3585 220719.6836 219269.8700 113271.8268 305365.4150 167212.6327 188684.3363 222709.9689 171534.5995 167214.1075 75937.7217 236441.8309 154467.0509 254303.5731 Xanthosine 151 466.4734 352.8304 435.9136 1017.6156 212.8411 321.7370 530.3651 713.9538 791.0589 648.0649 827.2690 750.2300 455.4506 545.1951 692.1215 521.2428 819.1331 261.2928 1498.2594 647.7259 524.7178 647.6691 256.7333 652.8860 119.9032 390.3754 10536.1882 14527.8716 71947.8625 14852.3132 12871.4359 17057.1745 15468.4562 20501.7149 21557.8314 15657.3548 21163.3496 21170.5007 8424.1469 28490.3795 14212.6062 12366.4299 15374.9643 13812.9930 16200.2976 6879.1093 13422.5484 98541.2624 15979.8222 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 2-Hydroxybutyric 17 11266 C05984 2.48 2-Hydroxybutyric 57 11266 C05984 2.46 3-Hydroxybutyric 17 441 C01089 2.89 3-Hydroxybutyric 59 441 C01089 2.86 3-Hydroxyisobutyric 73 87 C01188 2.96 3PGA 97 439183 C00197 8.11 Acetic PAR 176 C00033 3.26 Acetic PAR ATTN 176 C00033 3.28 Acetyl-CoA 408 444493 C00024 5.4 Acetyl-CoA 461 444493 C00024 5.4 Acetyl-CoA 79 444493 C00024 5.41 alpha-Cyclodextrin 101 444913 D08846 alpha-Cyclodextrin 161 444913 D08846 7.55 AMP 193 6083 C00020 5.77 AMP 79 6083 C00020 5.76 Ascorbic 157 54670067 C00072 7.08 Ascorbic 79 54670067 C00072 7.11 Asparagine 113 6267 C00152 6.64 Aspartic 115 5960 C0004 6.5 Aspartic 88 5960 C0004 6.5 Benzoic 77 243 C00180 1.72 Butyric PAR 264 C00246 2.48 Butyryl-CoA 408 122283 C00136 4.66 Butyryl-CoA 79 122283 C00136 4.76 C75 209 4248455 1.4 CDP 6132 C00112 8.1 Cellobiose 161 10712 C00185 6.88 Cholic 343 221493 C00695 1.45 cis-Aconitic 111 643757 C00417 8.12 cis-Aconitic 85 643757 C00417 8.12 Citraconic 85 643798 C02226 2.8 Citric 87 311 C00158 8.56 Citric/Isocitric 111 311 C00158 8.55 Citric/Isocitric 173 311 C00158 8.88 Citrulline 131 9750 C00327 7 Coenzyme A 408 87642 C00010 6.21 Coenzyme A 79 87642 C00010 6.19 Cystine 120 67678 C00491 7.12 Cystine 74 67678 C00491 7.11 [D3] Acetic PAR 176 C00033 3.21 Deoxyuridine 111 13712 C00526 2.9 dGDP 79 135398595 C00361 7.04 DHAP 79 668 C00111 6.77 DHAP 97 668 C00111 6.77 EDTA 273 6049 C00284 6.36 Ethanolamine phosphate 63 1015 C00346 7.22 Ethanolamine phosphate 79 1015 C00346 7.23 Ethyl sulfate 80 6004 2.68 Ethyl sulfate 97 6004 2.7 FAD 517 643975 C00016 4.47 FAD 79 643975 C00016 4.53 FAICAR 79 166760 C04734 7.7 Fasnall 178 16230362 1.8 fMet 128 439750 C03145 1.64 Folic 311 135398658 C00504 7.65 Formic PAR 284 C00058 3.52 Formyl-CoA 408 3082032 C00798 6.13 Formyl-CoA 79 3082032 C00798 6.14 Fructose-1,6-bisphosphate 177 10267 C05378 Fructose-1,6-bisphosphate 97 10267 C05378 6.75 Fructose 89 439163 C00095 5.49 Fumaric 71 444972 C00122 7.26 Glucono-1,5-lactone 129 7027 C00198 5.81 Glucose 1-phosphate 151 65533 C00103 7.31 Glucose 1-phosphate 79 65533 C00103 7.27 Glucose 59 5793 C00031 6.19 Glucose 6-phosphate 139 5958 C00092 7.78 Glucose 6-phosphate 97 5958 C00092 7.84 Glucose 71 5793 C00031 6.2 Glucose 89 5793 C00031 6.19 Glutamic 102 33032 C00025 6.2 Glutamic 128 33032 C00025 6.21 Glycerol 1-phosphate 79 6.04 Glycerol 2-phosphate 79 2526 C02979 6.3 Glycerol 3-phosphate 79 439162 C00093 6.58 Glyoxylic 45 760 C00048 2.77 GMP 79 135398631 C00144 7.6 GSSG 179 65359 C00127 8.01 GSSG 306 65359 C00127 8 HEPES 107 23831 4.17 HEPES 80 23831 4.14 Hippuric 134 464 C01586 1.78 HMG-CoA 408 445127 C00356 7.12 HMG-CoA 426 445127 C00356 7.09 Homocysteic 80 177491 C16511 7.23 IMP 79 135398640 C00130 5.78 Indole-3-carboxylic 116 69867 C19837 2.84 Isocitric 117 1198 C00311 8.91 Isocitric 73 1198 C00311 8.91 Itaconic 41 811 C00490 6.75 Itaconic 85 811 C00490 6.77 Ketoglutaric 101 51 C00026 6.92 Ketoglutaric 57 51 C00026 6.92 Lactic 71 612 C01432 2.89 Lactic 87 612 C01432 2.89 Lauroyl-CoA 408 165436 C01832 2.64 Lipoic 137 6112 C16241 1.55 Lipoic 171 6112 C16241 1.72 Maleic 27 444266 C01384 Maleic 71 444266 C01384 3.16 Malic 115 222656 C00149 7.25 Malic 71 222656 C00149 7.26 Malonic 59 867 C00383 6.93 Malonyl-CoA 408 644066 C00083 7.79 Malonyl-CoA 426 644066 C00083 7.84 Mannitol 89 6251 C00392 5.8 Mannose 59 18950 C00159 6.04 Mannose 95 18950 C00159 6.04 Methylcrotonyl-CoA 408 6443760 C03345 5.95 Methylcrotonyl-CoA 79 6443760 C03345 5.97 Methylmalonic 55 487 C02170 6.23 Methylmalonic 73 487 C02170 6.24 Mevalonate pyrophosphate 79 439418 C01143 7.15 myo-Inositol 161 892 C00137 7.58 Myristic PAR 11005 C06424 1.46 Myristoyl-CoA 408 11966124 C02593 2.58 N-Acetylcysteine 120 12035 C06809 2.83 N-Acetylcysteine 84 12035 C06809 2.79 N-Acetylglycine 74 10972 3.65 N-Acetyl-L-aspartic 156 65065 C01042 6.35 N-Acetyl-L-aspartic 88 65065 C01042 6.36 N-Acetylleucine 130 70912 C02710 1.61 NAD+ 273 5892 C00006 5.96 NAD+ 540 5892 C00006 5.95 NADH 335 439153 C00004 5.71 NADH 408 439153 C00004 5.77 NADP+ 134 5886 C00006 7.79 NADP+ 408 5886 C00006 7.79 NADP+ 620 5886 C00006 7.79 NADPH 328 5884 C00005 8.19 NADPH 408 5884 C00005 8.19 N-Formylleucine 114 9880216 1.63 O-Acetylserine 116 99478 C00979 3.66 Octanoic PAR 379 C06423 1.48 Oleoyl-CoA (18:1) 79 5497111 C00510 2.74 O-Phospho-L-serine 79 68841 C01005 7.62 O-Phospho-L-serine 97 68841 C01005 7.63 Orotic 111 967 C00295 3.43 Orotic 67 967 C00295 3.42 Oxalic 61 971 C00209 8.3 Oxaloacetic 87 970 C00036 8.08 Palmitic PAR 985 C00249 1.36 Palmitoleic PAR 445638 C08362 1.37 Palmitoleyl-CoA (16:1) 79 25244394 C21072 2.68 Palmitoyl-CoA (16:0) 79 644109 C00154 2.67 Pemetrexed 297 135410875 D07472 5.71 Pemetrexed 321 135410875 D07472 5.99 Penicillin G 289 5904 C05551 2.78 PEP 79 1005 C00074 8.36 Phenol Red 195 4766 C12600 1.69 Phenol Red 93 4766 C12600 1.41 Phenylalanine 147 6140 C00079 3.72 Phenylalanine 72 6140 C00079 3.73 Phenyllactic 147 643327 C05607 1.79 Phosphocreatine 79 9548602 C02305 6.77 Propionic PAR 1032 C00163 3.09 Propionyl-CoA 408 92753 C00100 4.94 Pyroglutamic 82 7405 C01879 3.48 Pyruvic 32 1060 C00022 2.81 Riboflavin 243 493570 C00255 3.04 S-2-hydroxyisocaproic 113 83697 C03264 1.65 S-2-hydroxyisocaproic 85 83697 C03264 1.62 Saccharin 42 5143 C12283 1.58 Sorbitol 71 5780 C00794 5.8 Stearic PAR 5281 C01530 1.36 Succinic 73 1110 C00042 6.65 Succinic 99 1110 C00042 6.65 Succinyl-CoA 408 92133 C00091 7.53 Sucrose 89 5988 C00089 6.59 Sunset Yellow 2- 171 17730 2.8 Tartrazine 2- 211 164825 C07574 9.79 Taurine 80 1123 C00245 6.35 Trehalose 59 7427 C01083 7.16 UDP 111 6031 C00015 7.75 UDP 79 6031 C00015 7.76 UDP-glucose 273 8629 C00029 7.44 UDP-glucose 323 8629 C00029 7.44 UDP-N-acetyl-D-glucosamine 79 445675 C00043 6.71 Uric 124 1175 C00366 4.99 Uric 96 1175 C00366 4.99 Uridine 111 6029 C00299 3.68 UTP 79 6133 C00075 8.63 Valeric PAR 7991 C00803 1.63 Xanthine 108 1188 C00385 4.21 Xanthosine 151 64959 C01762 5.22 METABOLITES_END #END