#METABOLOMICS WORKBENCH boryana_ptrva_20210422_092152_mwtab.txt DATATRACK_ID:2594 STUDY_ID:ST001771 ANALYSIS_ID:AN002878 PROJECT_ID:000000 VERSION 1 CREATED_ON May 5, 2021, 1:09 pm #PROJECT PR:PROJECT_SUMMARY This study aimed to optimize the detection of several key redox-reactive PR:PROJECT_SUMMARY metabolites from mammalian cells and tissues. We explored three different PR:PROJECT_SUMMARY chromatographic methods and optimized sample preparation, extraction buffer and PR:PROJECT_SUMMARY conditions as well as mass spectrometry detection parameters. The established PR:PROJECT_SUMMARY method was tested and validated using biologically relevant ROS-inducing PR:PROJECT_SUMMARY conditions. This study can be a valuable resource for the metabolomics PR:PROJECT_SUMMARY community. PR:INSTITUTE Boston Childrens Hospital PR:DEPARTMENT Pathology PR:LABORATORY Naama Kanarek PR:FIRST_NAME Boryana PR:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA PR:EMAIL boryana.petrova@childrens.harvard.edu PR:PHONE 6173557433 PR:PROJECT_TITLE Redox metabolism measurement in mammalian cells and tissues by quantitative PR:PROJECT_TITLE LC/MS method (part XIII) PR:LAST_NAME Petrova #STUDY ST:STUDY_TITLE Application of the redox metabolite detection method for profiling redox state ST:STUDY_TITLE following pharmacologic perturbations of redox balance in cells (part III) ST:STUDY_SUMMARY This study aimed to test our optimized method for detection of redox metabolites ST:STUDY_SUMMARY from mammalian cells upon redox stress and metabolism perturbations. Redox ST:STUDY_SUMMARY balance was perturbed using H2O2 and diamide, metabolism was perturbed by ST:STUDY_SUMMARY methotrexate or oligomycin. This experiment is an independent repeat. ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:DEPARTMENT Pathology ST:LABORATORY Naama Kanarek ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA ST:EMAIL boryana.petrova@childrens.harvard.edu ST:PHONE 6173557433 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - blank1 buffer C_Ell:- RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_blank1; other=- SUBJECT_SAMPLE_FACTORS - blank2 buffer C_Ell:- RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_blank2; other=- SUBJECT_SAMPLE_FACTORS - blank3 buffer C_Ell:- RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_blank3; other=- SUBJECT_SAMPLE_FACTORS - blank4 buffer C_Ell:- RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_blank4; other=- SUBJECT_SAMPLE_FACTORS - blank5 buffer C_Ell:- RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_blank5; other=- SUBJECT_SAMPLE_FACTORS - 1M K562 cells DMSOa buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP609; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DMSOb buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP610; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DMSOc buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP611; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells MTX 5uMa buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP612; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells MTX 5uMb buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP613; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells MTX 5uMc buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP614; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DA 0.2mMa buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP615; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DA 0.2mMb buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP616; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DA 0.2mMc buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP617; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DA 0.5mMd buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP618; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DA 0.5mMe buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP619; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DA 0.5mMf buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP620; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells oligomycin 80ug/ml a buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP621; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells oligomycin 80ug/ml b buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP622; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells oligomycin 80ug/ml c buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP623; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells H2O2 1mM a buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP624; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells H2O2 1mM b buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP625; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells H2O2 1mM c buffer C_Ell:buffer C_Ell RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP626; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - pooled sample Qca buffer C_Ell:- RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP627_pool01x_a; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QCb buffer C_Ell:- RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP627_pool01x_b; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QCc buffer C_Ell:- RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP627_pool01x_c; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QCd buffer C_Ell:- RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP627_pool01x_d; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution buffer C_Ell:- RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP628_pool03x; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilutiona buffer C_Ell:- RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP629_pool01x_a; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilutionb buffer C_Ell:- RAW_FILE_NAME=20201211_QEF1_HILIC_BoryROSrepeat_BP629_pool01x_b; other=- #COLLECTION CO:COLLECTION_SUMMARY All animal care and experimental procedures were approved by the Institutional CO:COLLECTION_SUMMARY Animal Care and Use Committees of Boston Children’s Hospital. Mouse strain CO:COLLECTION_SUMMARY used was C57BL/6. Pure CSF samples were collected from the cisterna magna [39]. CO:COLLECTION_SUMMARY Blood samples were collected from the retromandibular vein. The samples were CO:COLLECTION_SUMMARY coagulated and centrifuged. Liver and kidney were collected and flash frozen. CO:COLLECTION_SUMMARY Tissue chunks were cut on a glass plate while kept chilled on top of dry ice. CO:COLLECTION_SUMMARY K562 cells used in this manuscript were authenticated by short tandem repeat CO:COLLECTION_SUMMARY analysis and tested negative for mycoplasma. Cells were cultured in RPMI CO:COLLECTION_SUMMARY (Genesee Scientific) up to a density of 2 Million cells per ml. For redox CO:COLLECTION_SUMMARY chemical treatment experiments, cells were seeded at 1 Million cells per ml cell CO:COLLECTION_SUMMARY density in 6-well plates and drugs were added for 4h at the following CO:COLLECTION_SUMMARY concentrations: methotrexate: 5 µM; oligomycin: 80 µg/ml; H2O2: 1 mM; diamide: CO:COLLECTION_SUMMARY 0.5 mM; DMSO, which served as control: 0.6 µl per 1 mL of cell culture media CO:COLLECTION_SUMMARY (equivalent to volume used for oligomycin). CO:SAMPLE_TYPE K562 Cells #TREATMENT TR:TREATMENT_SUMMARY (K562 cells in 160 + 40 buffer C_ELL) Treated with: DMSO x 3, MTX 5 uM x 3, DA TR:TREATMENT_SUMMARY 0.2 mM x 3, DA 0.5 mM x 3, oligomycin 80ug/ml x 3, H202 1mM x 3, #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites were quenched as quickly as possible while working with the samples SP:SAMPLEPREP_SUMMARY at low temperatures. Cells were handled at 4ºC or on dry ice, extraction buffer SP:SAMPLEPREP_SUMMARY was pre-chilled at -20ºC. Samples were analyzed by LC-MS on the same day of SP:SAMPLEPREP_SUMMARY extraction (if impractical, best alternative is to store dried samples at SP:SAMPLEPREP_SUMMARY -80ºC). Unless indicated otherwise, 1 million cells or about 2 mg of tissue was SP:SAMPLEPREP_SUMMARY extracted per condition and a minimum of three replicates per condition was used SP:SAMPLEPREP_SUMMARY in each experiment. K562 cells that are non-adherent, were collected by brief SP:SAMPLEPREP_SUMMARY centrifugation at 4ºC using a table-top centrifuge (4,500 rpm, 1.5 min) and SP:SAMPLEPREP_SUMMARY washed briefly in 0.9% NaCl (high grade salt and LC-MS-grade water Fisher SP:SAMPLEPREP_SUMMARY Scientific W6500 or Sigma Aldrich 1.15333). 300 µl of prechilled extraction SP:SAMPLEPREP_SUMMARY buffer were added per sample. For tissues – chunks were crushed using a SP:SAMPLEPREP_SUMMARY hand-held homogenizer (VWR 47747-370) with several pulses while keeping the SP:SAMPLEPREP_SUMMARY samples on ice. 300 µl of prechilled extraction buffer was used per 2 mg of SP:SAMPLEPREP_SUMMARY tissue. Extraction buffer “A”: 40:40:20 of acetonitrile:methanol:water, SP:SAMPLEPREP_SUMMARY supplemented with 0.1M formic acid and isotopically-labeled internal standards SP:SAMPLEPREP_SUMMARY (17 amino acids and reduced glutathione, Cambridge Isotope Laboratories, SP:SAMPLEPREP_SUMMARY MSK-A2-1.2 and CNLM-6245-10). Extraction buffer “B”: 80% LC-MS-grade SP:SAMPLEPREP_SUMMARY methanol, 20% 25 mM Ammonium Acetate and 2.5 mM Na-Ascorbate prepared in LC-MS SP:SAMPLEPREP_SUMMARY water and supplemented with isotopically labeled internal standards (17 amino SP:SAMPLEPREP_SUMMARY acids and isotopically labelled reduced glutathione, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, MSK-A2-1.2 and CNLM-6245-10). Extraction buffer “C” and “C + SP:SAMPLEPREP_SUMMARY Ellman’s”: Solution 1: 100% LC-MS Methanol Solution 2: 25mM Ammonium Acetate SP:SAMPLEPREP_SUMMARY and 2.5mM Na-Ascorbate in LC-MS water supplemented with isotopically labelled SP:SAMPLEPREP_SUMMARY reduced glutathione and isotopically labeled internal standards (17 amino acids SP:SAMPLEPREP_SUMMARY and reduced glutathione, Cambridge Isotope Laboratories, MSK-A2-1.2 and SP:SAMPLEPREP_SUMMARY CNLM-6245-10). Ellman’s reagent (5,5′-Dithiobis(2-nitrobenzoic acid),D8130, SP:SAMPLEPREP_SUMMARY Sigma Aldrich): 20 mM in “Solution 2”. Final composition is 80% solution 1 SP:SAMPLEPREP_SUMMARY and 20% solution 2. Samples were vortexed briefly (10 sec) and sonicated for 3 SP:SAMPLEPREP_SUMMARY min in a 4ºC water bath. Samples were then centrifuged for 10 min, 4ºC, at SP:SAMPLEPREP_SUMMARY maximum speed on a benchtop centrifuge (Eppendorf) and the cleared supernatant SP:SAMPLEPREP_SUMMARY was transferred to a new tube. Samples were dried using a nitrogen dryer while SP:SAMPLEPREP_SUMMARY on ice, and special attention was given to minimize the time of drying and to SP:SAMPLEPREP_SUMMARY not let samples idle in the dryer (Reacti-Vap™ Evaporator, Thermo Fisher SP:SAMPLEPREP_SUMMARY Scientific, TS-18826) once the drying process was completed. Needles were SP:SAMPLEPREP_SUMMARY continuously adjusted to the surface of the liquid as the samples evaporated to SP:SAMPLEPREP_SUMMARY expedite the drying process. Samples were reconstituted in 30 µl LC-MS-grade SP:SAMPLEPREP_SUMMARY water by brief sonication in a 4ºC water bath. Extracted metabolites were spun SP:SAMPLEPREP_SUMMARY for 2 min at maximum speed on a bench-top centrifuge and cleared supernatant was SP:SAMPLEPREP_SUMMARY transferred to LC-MS micro vials (National Scientific, C5000-45B). A small SP:SAMPLEPREP_SUMMARY amount of each sample was pooled and serially diluted 3- and 10-fold to be used SP:SAMPLEPREP_SUMMARY as quality controls throughout the run of each batch. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC chromatography: One ml of reconstituted sample was injected into a CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC 150 × 2.1 mm (5 µm particle size) column (EMD Millipore) CH:CHROMATOGRAPHY_SUMMARY operated on a Vanquish™ Flex UHPLC Systems (Thermo Fisher Scientific, San CH:CHROMATOGRAPHY_SUMMARY Jose, CA). Chromatographic separation was achieved using the following CH:CHROMATOGRAPHY_SUMMARY conditions: buffer A was acetonitrile; buffer B was 20 mM ammonium carbonate, CH:CHROMATOGRAPHY_SUMMARY 0.1% ammonium hydroxide. Gradient conditions were: linear gradient from 20% to CH:CHROMATOGRAPHY_SUMMARY 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 min: hold at 20% B. The CH:CHROMATOGRAPHY_SUMMARY column oven and autosampler tray were held at 25 °C and 4 °C, CH:CHROMATOGRAPHY_SUMMARY respectively. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME EMD Millipore ZIC HILIC (150 x 2.1mm, 5um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS HESI #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ppm MS_METABOLITE_DATA_START Samples blank1 blank2 blank3 blank4 blank5 1M K562 cells DMSOa 1M K562 cells DMSOb 1M K562 cells DMSOc 1M K562 cells MTX 5uMa 1M K562 cells MTX 5uMb 1M K562 cells MTX 5uMc 1M K562 cells DA 0.2mMa 1M K562 cells DA 0.2mMb 1M K562 cells DA 0.2mMc 1M K562 cells DA 0.5mMd 1M K562 cells DA 0.5mMe 1M K562 cells DA 0.5mMf 1M K562 cells oligomycin 80ug/ml a 1M K562 cells oligomycin 80ug/ml b 1M K562 cells oligomycin 80ug/ml c 1M K562 cells H2O2 1mM a 1M K562 cells H2O2 1mM b 1M K562 cells H2O2 1mM c pooled sample Qca pooled sample QCb pooled sample QCc pooled sample QCd pooled sample QC 1/3 dilution pooled sample QC 1/10 dilutiona pooled sample QC 1/10 dilutionb Factors buffer C_Ell:- buffer C_Ell:- buffer C_Ell:- buffer C_Ell:- buffer C_Ell:- buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:buffer C_Ell buffer C_Ell:- buffer C_Ell:- buffer C_Ell:- buffer C_Ell:- buffer C_Ell:- buffer C_Ell:- buffer C_Ell:- 1-methylnicotinamide N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "2,3-BPG_unc" N/F N/F N/F N/F N/F 1057277 1100148 845525 1163772 933327 1292448 974383 618692 1006178 902322 686622 576751 1179723 392894 555990 387796 466235 428955 634513 937514 751925 783009 282506 N/F N/F 2-aminobutyric_acid N/F N/F N/F N/F N/F 21144059 34730145 28539588 24711809 39179533 23686767 27575814 25614203 31729839 29578371 35102751 34167392 29888586 43777944 38959821 33575714 31706637 33582117 45462850 37691952 39035286 38732787 12104163 6261215 N/F 2-hydroxybutyric_acid N/F 235413 120435 129299 73955 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2-hydroxyglutarate N/F 3015829 N/F 3958953 N/F 1506462681 1475583023 1236426754 1600923283 1463728405 1272289051 1297675898 1023398988 1261393746 1507386370 1373062199 1367262083 1462436241 1152421958 1258460128 1465548978 1380138454 1411853366 1404221182 1348016806 1335898347 1303527844 665337671 325427354 307612119 2-oxoadipate_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2-oxobutyric_acid_unc N/F N/F N/F N/F N/F 15915186 14806922 9831049 14701099 14218971 11207128 13491385 8991691 11531724 15594600 13003228 12078085 14543029 9207884 10825301 12727279 14986931 12931360 11267684 12174023 13406462 11983407 4321271 1219105 1646092 3-hydroxybutyric_acid N/F N/F N/F N/F N/F 16115219 17995308 17856299 14376065 15251017 27210247 14269079 10516645 14126498 17277209 15436432 13676762 19511415 14443820 16954272 15492334 17818631 14438028 17457462 15060330 15305917 14993624 5896715 2092293 1916780 3-hydroxyisobutyric_acid N/F N/F N/F N/F N/F 8284657 8384205 10451800 7170773 7505262 7426173 6105964 4757538 7936265 8340429 6463856 5874173 7133789 4852801 7963057 6657201 7350606 6661458 6512548 6426191 8339753 6404676 3188970 1069270 1029662 3-methyl-2-oxopentanoic_acid N/F N/F N/F N/F N/F 822509926 947838761 1031548851 715098505 820416312 1243966135 724726554 511228845 774531603 744568010 726563483 615553343 914323799 656981219 894176595 612342588 714207650 595924046 806167054 780532511 775713514 759581600 246925384 72921918 71377930 3-phosphoglycerate N/F N/F N/F N/F N/F 55563819 58839281 49801873 63807178 58462436 59159698 39485350 30708885 39727651 42669432 39018504 40128622 38934635 30318972 33462430 32798122 34372198 30150805 40633172 42119243 41786521 41006102 13346874 2577745 2390958 3-ureidopropionate N/F N/F N/F N/F N/F 967484 859214 1222337 876212 1201362 1679952 1307823 971550 1369825 1518574 1514126 1670433 2490407 1957551 2205826 1984376 2060651 1724051 1605758 1685942 1769822 1319696 572739 177224 228165 5-Hydroxyindole-3-Acetate_unc N/F N/F N/F N/F N/F 1300829 1866138 1798064 1358527 1507917 1891854 1323601 1274808 1241545 942197 1588402 1355602 1782908 1897176 1739408 474515 691441 728787 1633671 1790688 1162959 1449718 474552 N/F N/F 6-phosphogluconate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetoacetate N/F N/F N/F N/F N/F 15915186 14593692 9929645 14701099 14317708 11207128 13572012 9105311 11531724 15681827 13003228 12155347 14543029 9207884 10825301 12727279 15085455 12931360 11267684 12304674 13406462 12088147 4398299 1353135 1698601 Acetyl CoA N/F N/F N/F N/F N/F 7486044 4785450 N/F 7086559 5750462 N/F 5791956 4214372 5965535 7412303 8130947 6259943 6252877 8149738 1721099 3742113 561007 5995453 546481 407317 401323 238752 N/F 418686 482921 acetylalanine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetylaspartate N/F N/F N/F N/F N/F 17503959 17629834 14530890 18698632 17322549 14566109 15353093 13432756 14228641 12798000 14412160 15389274 23316723 20377843 14917349 18877597 18892313 20826921 18518040 18328659 16995837 16242670 8417773 3898847 3473633 acetylcarnitine N/F 1925216 1052211 4087936 937393 4796051121 5146257304 4083213807 5575920905 4819637833 4215889091 4344866253 3485981477 4379423375 4669185592 4004412849 4196570482 4905091723 3967241253 3984209573 4482466698 4397651772 4351944045 4285821868 4418206084 4343357369 4265202956 1648920810 545002105 524217880 acetylglutamate N/F N/F N/F N/F N/F 3245300 3233730 3005700 3159901 3162345 2645541 2879725 2395569 2681890 1808150 1668191 1544324 3519542 3089354 2860386 3291331 2450425 2541317 2841175 3168142 2923060 2293783 1164600 403129 370637 acetylglycine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetylmethionine N/F N/F N/F N/F N/F 907199 1425062 481029 1134216 1082191 973848 268410 299595 N/F N/F 119103 N/F 1126067 N/F 596163 652574 662617 568709 N/F N/F N/F N/F N/F N/F N/F acetylserine N/F N/F N/F 59669 N/F 38388732 37885084 35336505 44326161 38277279 32844726 29861398 26609975 27546549 13478296 12772038 13742051 33563544 30763322 29247314 35022868 31629095 32405511 29949100 31219492 30128234 29165600 14954503 4812041 5102363 adenine N/F N/F N/F N/F N/F 109662265 104107676 51931933 83657512 63949394 24972128 55184129 31948996 150009385 158320986 102559964 97997843 73144906 53872943 42795372 40838520 44608820 120139701 67413656 92127107 95553573 115649464 30714624 9073870 12723447 adenosine_unc N/F 363625 N/F 898458 234406 29501307 4384312 2308317 11534472 12880961 48791483 21257643 15511483 10122529 25756479 30006512 65489441 27334193 13710412 5927928 26309711 8528769 22693729 27533119 33126657 29815477 27754757 2448390 891698 661860 ADP-ribose_unc N/F N/F N/F N/F N/F 819041 1329693 3700416 447699 782443 8225942 1036497 719308 1377274 801095 963279 444943 2118142 1261217 2406661 332666 777642 386615 1484968 1412318 1357080 1476757 598110 93366 121753 ADP N/F N/F N/F N/F N/F 25276168 27298323 28029247 28709212 26316133 108781972 20055743 16170435 21568934 27965405 24013664 22045450 27707993 18587190 27904092 41584277 44871015 31635750 31583421 31585314 29565229 30046320 14240375 4047734 3921148 AICAR N/F N/F N/F N/F N/F 2626661 2537254 2206312 16989610 13026874 11002986 81152 82223 44330 80305 46320 N/F 29936 41905 37733 536780 507216 436034 2784142 2739237 2716213 2638234 1051519 285342 327109 alanine-13C3-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F alanine N/F 383296 N/F 587093 N/F 502360163 525737455 488167468 518146917 501357591 503900100 471600022 405577184 457005182 482833312 452017390 439612288 555984469 488102469 505617523 584536276 585399487 554523311 497299192 516185900 490644486 497014960 270081046 107868866 101749689 allantoin N/F N/F N/F 99896 N/F 12340073 14951640 18390969 10523161 12974796 20342068 12178642 11871310 13129252 12442869 14090796 11718788 14239503 12961505 15359829 11801304 15652264 12457427 15052770 14240015 13814395 14288457 7335442 3153746 3242409 alpha-keto-isovalerate N/F N/F N/F N/F N/F 65386702 74531713 82140624 56764848 64802421 94395949 59426121 45786849 60929346 66679387 61000122 53718571 77263505 59444434 77968939 52950871 62434530 52044995 64253212 62630718 64338824 61787514 21317036 6481846 6327309 Alpha-Ketoglutarate N/F N/F N/F N/F N/F 9038963 8553473 4555798 9548764 9034969 4139218 7635365 5684694 6932596 10281730 8268434 9872936 7942484 6534799 4721569 7621876 7973271 6290450 6500051 6869456 8075847 7207533 2970175 N/F 1090275 Alpha-Lipoic Acid_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F amidoadipate N/F N/F N/F N/F N/F 10746323 12458680 14084708 14286082 14521036 18886250 14675729 11237741 10454654 13892650 14326841 13813591 17368436 11781538 16770815 13266740 18392228 21534743 17709458 17076975 12137911 13429149 6690034 2001926 2025093 AMP N/F 29187 N/F 41136 N/F 6679231 6505865 2853688 8545796 6933272 40192258 5853772 4939250 5517653 6139973 5391737 6113120 6446145 5109888 3709046 27609156 22260000 22208451 8124304 8220991 7672439 7820129 3118895 1107169 1122852 anserine_unc N/F N/F N/F N/F N/F 16317675 18295522 18513241 15762166 17069589 23688893 14337256 12368096 15559492 18887933 18630428 15242161 19327240 13981212 18166784 16854764 17511428 15483285 17265168 17543599 15906169 16627605 5260125 624930 580303 arginine-13C6-15N4 N/F N/F N/F N/F N/F 54665224 51589625 38735278 65617273 52306031 38746065 46323468 39812665 45423087 55295361 50771746 51254998 54033824 45774368 45782725 59653078 49311969 53282670 53239515 47867763 48172942 46974755 21924037 11269254 9579013 arginine N/F 9841705 3416332 20362426 4337433 7928622226 8597481578 8922834747 7239603620 8010441275 10586110397 7223447882 6154132773 7626500466 8600742451 9036534764 7895084307 9305146959 7729608266 9467847081 9080540246 9168341881 8227513092 9093184852 8255263953 8336073060 8018984996 3751568138 2017724230 1685833579 argininosuccinate_unc N/F N/F N/F N/F N/F 18047970 20066775 15850980 19609257 17101793 17271232 15450539 12899858 15632360 14248609 13813331 13990865 21795002 19200190 18300774 27602450 25990096 25067111 18602394 19633133 18471822 17928006 9270331 3379444 2823207 ascorbate_unc N/F 6577712 981544 7617807 N/F 10866336846 10869698108 9284207249 12294713852 11344932958 9725662015 9888695752 7967297155 8384565347 10340809236 9875661535 10423585753 11320047394 9059756167 9434280236 11337430852 10723007475 9716743460 10412509296 10094923272 9880880651 9674319606 5293964886 2433770797 2108079072 asparagine N/F N/F N/F 243245 N/F 326064771 350911893 352235057 323515254 326551531 395995932 305902420 234256779 312016100 354645008 354648317 318726609 383398815 290930522 368426459 371073345 404060764 358896986 347335259 340549698 342955026 336227392 135879630 47191104 42339591 aspartate-13C6-15N4 N/F N/F N/F N/F N/F 2877773 3061493 2096884 2917608 3044704 1996813 2740652 2198505 2625921 2980601 2834854 2967055 3351465 2623300 2791488 3079625 2823039 3037709 2833520 2675611 2611820 2789374 1289573 715125 586350 aspartate N/F N/F N/F N/F N/F 251631305 286510563 287299107 255727811 261707526 328709616 225751417 187544433 233117645 297615598 286167542 264652794 271502199 220392482 266436084 432047082 439875709 384409750 304512776 282842980 279123872 282692518 139451130 77057032 66600449 asymmetric dimethylarginine (ADMA) N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F ATP N/F N/F N/F 52340 N/F 275270621 286245866 257343299 294726461 263485146 197753815 229440780 172136748 267966386 292692043 298527398 278844975 334939441 209087202 286299256 206969970 191597021 145937962 262857622 243568539 211519627 216475964 60622186 16046540 13203962 beta-alanine N/F N/F N/F N/F N/F 88895112 93471759 60943824 107927211 85028807 63643930 70456358 46351007 74403680 49394194 47757738 64523409 92032911 55733821 81125371 71402503 68547428 72863581 83141043 67329467 80533209 53171893 23830129 10883997 9382720 betaine N/F N/F N/F N/F N/F 4484957824 5118563668 5013041839 4332159576 4626439274 5874445193 4179229325 3312628835 4293122410 4591859432 4484779763 4039547025 5076135814 4127454860 4902455664 5174324851 5626970405 5024839877 4644344579 4802107755 4575859888 4604402467 1729726356 563760248 557208246 biotin N/F N/F N/F N/F N/F 94429835 107515846 106356290 102521044 99332472 107926945 86878789 85000842 89104613 89383206 89498133 84429883 134705012 130306164 130191503 116498188 121220721 115157246 99694225 108720158 103906096 96903986 62969559 27219764 24426319 Butyrylcarnitine N/F N/F N/F 338437 N/F 557071155 620999296 518517082 632857074 566256485 572897241 502457268 392495097 498088032 555367699 479592197 465982938 704472316 552963490 569511015 487589846 484527346 494662083 518112599 525333024 529045758 502518213 188390721 54144836 53754454 C5 Carnitines N/F N/F N/F 410253 N/F 1438417799 1566139752 1261583641 1767558868 1484031930 1325617196 822186168 699712713 823481375 581115837 498667304 513368630 1297266880 1124826702 1080433913 926025280 959872425 958403343 1010268124 1026557448 1081545727 1037702776 363634639 107481917 103218919 cAMP_unc N/F N/F N/F N/F N/F 1218086 1403614 925434 1638771 1726361 1120336 1000190 531922 1068869 360274 337528 259339 1137215 888821 726472 932127 687864 1230464 729427 869529 884372 926942 265924 N/F N/F carnitine N/F 897731 820566 2409142 863160 2480563222 2672909269 2250174089 2709794933 2517606300 2341294250 2117282867 1744183808 2115103281 2267758740 2006975771 1974568003 1445114782 1165060865 1269763473 3301439987 3301423206 3256385917 2329756609 2290608610 2253982334 2198876762 789201965 265264221 246235613 carnosine N/F N/F N/F N/F N/F 138576743 147646014 178365033 115447380 148519506 199340417 136340628 119857441 134179022 122027630 144957621 125299505 148779755 124427964 155492916 111211586 134779956 119994666 133126597 140754382 138384303 136064614 64814184 13976707 11978353 CDP-choline N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F CDP N/F N/F N/F N/F N/F 728304 896571 1070683 828968 827301 3176998 549165 359697 552329 1055898 809599 874261 975468 696766 845301 1384077 1487259 1145054 936463 830209 840037 927690 328466 49274 62064 choline N/F N/F N/F N/F N/F 44874264 44927359 42578939 41849379 39543102 52187732 41484951 31263522 40818242 37668141 39338061 35359254 81432459 66892006 75539614 47310753 47025363 42239432 47770472 48862674 45443074 50660308 15996754 5587313 6543828 cis-aconitate N/F N/F N/F N/F N/F 60046677 68475993 52698746 66501976 62427106 52490593 52670309 42010955 54549700 53612630 52450717 50733703 49892712 36065810 42381011 58976755 55029428 48308263 58578976 56210329 55836186 51948688 22901906 6592329 6115904 citrate N/F N/F N/F N/F N/F 1021574370 1145994847 1109171540 1097866389 1021905185 1132190376 897947655 728269562 995079894 890799315 938933771 854707304 893220457 648816367 870033864 1084931510 1104769746 921652090 1160112649 1014698772 971056610 949783498 489319553 142038877 149696388 citrulline N/F N/F N/F N/F N/F 90820517 101891998 122985738 77928986 96861564 138304306 91150511 80199782 93014659 118641509 129812513 112005030 140775353 120471457 147821123 120386621 130162061 115610134 132765117 116792235 110299974 110589783 53951288 18094258 13580008 CMP N/F N/F N/F N/F N/F 190011 161706 130914 232472 171180 149794 226906 133583 237728 539979 N/F 540028 276129 235219 206119 724387 595438 617628 318908 354228 332703 360835 144668 36455 25928 CoA-Ellmans_unc N/F N/F N/F N/F N/F 549688 490260 671077 751248 486605 898391 197352 229662 482967 939787 648443 790618 871685 150913 623322 554982 1041188 296048 878264 906269 1028427 1067517 203922 N/F N/F Coenzyme A N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F creatine N/F 36793393 15864797 104806277 16098508 38542400344 39556445465 35221566357 41831484953 38907293400 35877950061 35995033418 32086783465 35545747455 35210444425 34404417652 34296619498 40499235217 37282530503 37178866994 44308762821 42401865959 42671944072 38649243375 38557123265 36897126728 37325171046 22829406473 11021349461 10535641346 creatinine 364840 724369 N/F 2574325 N/F 807946006 950420526 1258638987 694231121 848991527 1335395592 907232660 974832990 972811967 813389584 949014947 866779632 940508341 1051710999 1163413708 797968807 936557410 860616245 916163756 972834094 952037113 902164361 749967904 263136571 278516290 CTP N/F N/F N/F N/F N/F 10206709 10349018 9447184 11517316 9899060 9545449 5601295 4245556 6855887 9837441 9989074 9191847 11659913 6911832 10330236 10918318 10284855 7587642 9328632 8607194 7919358 7887407 2371134 663286 528232 cystathionine N/F N/F N/F N/F N/F 23494806 26356386 21283674 30445150 24879869 24252176 18192601 14039850 18215626 15117386 11727700 12042263 27758521 21974908 22677407 12637359 12739784 12646532 17307569 19217829 19661577 18386224 6702345 2420085 1995660 cysteic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cysteine-glycine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cysteine_13C3_15N1 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cysteine_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cystine N/F N/F N/F N/F N/F 21560686 19179641 21283521 18194162 19223831 26843180 28254100 32601606 35905519 35403850 58723935 49455759 37930042 30607958 52912355 19752869 17437377 20170233 36656946 30060950 23666943 20621549 30864186 30476958 21645602 cytidine N/F N/F N/F N/F N/F 1093314 989859 622864 1111737 996651 1438134 1068704 722939 1910696 2664217 1524170 1752774 9878756 8748201 7439589 2395346 2929821 2524530 2327231 3022433 3008879 2358032 496295 110680 N/F cytosine_unc N/F N/F N/F N/F N/F 10110009 10836201 8617406 8988029 8381388 9197329 5389574 3908736 10143480 12969577 7263732 6309911 8124422 5632614 6101440 7636866 8895817 15963481 7378995 8712334 10560586 9423424 2220156 746418 701214 dATP N/F N/F N/F N/F N/F 3670309 4321603 3189426 4803646 4100131 2602306 3744981 2429069 3627968 6062098 5384963 5281359 5184511 3794630 4720839 5213330 4853617 3773423 4457993 4431016 3642161 3563806 1148548 295358 313172 dCTP N/F N/F N/F N/F N/F 569202 552626 513168 978495 852913 835719 405238 284204 448779 548109 562623 533407 986173 597209 871863 594340 557936 467749 648041 587252 492319 545497 129979 N/F N/F dCytidine N/F N/F N/F N/F N/F 10853839 11068796 10471363 13000199 10978789 11022637 9684412 8141211 10680768 11210730 10630624 10866949 19038491 17416104 16754051 11060609 10848022 10249764 10788564 12583037 11742051 11800810 4573329 1427190 1255152 dihydroorotate_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dihydroxyacetone_phosphate N/F N/F N/F N/F N/F 16008303 17981783 14480757 19203539 15903962 14715500 11487169 9461531 13874408 15666668 14079269 14907273 16497915 12770493 14146980 86949236 81590980 70089120 25755868 24771979 23915058 25258912 8357783 1726431 1579748 dimethylglicine 7535429 N/F N/F N/F N/F 38810307 43272683 59438595 61615910 59322404 71612241 50912925 44109319 42428653 45151979 45419910 33288659 60735274 43520095 46875035 55858072 47921621 36847208 40616858 36585773 35972285 36792362 17985194 5625750 5080953 dTMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dTTP N/F N/F N/F N/F N/F 504913 228543 403739 431479 457072 199224 319246 498424 541955 407685 531521 471035 477856 477601 275405 446623 389072 237269 445919 519394 389668 501943 616243 541852 470210 dUMP N/F N/F N/F N/F N/F 606261 717074 413850 14959444 12420214 10746157 429615 373748 435519 633738 452750 528061 324709 291733 277537 354961 232017 259875 2370036 2417751 2160652 2158082 775148 234739 222790 erythrose_4-phosphate_unc N/F N/F N/F N/F N/F 1445454 2002065 1420735 1703170 1705410 1493684 1804085 1235247 1670651 1720317 1394489 1622084 2112603 1825599 1741936 1200600 1115258 1027445 1869221 1545305 1683796 1615501 523077 101169 126626 F6P_G1P_unc N/F N/F N/F N/F N/F 37956577 43492346 33347231 45155658 38526881 34657888 31132496 24656779 30009793 47102942 38471269 40156468 39865331 33311091 34343034 250698661 241479959 212777271 70620620 72213489 71085809 71297437 24137813 6422915 5971214 FAD N/F N/F N/F N/F N/F 4700740 5066884 2756651 5926796 4605488 3596346 3167857 2751931 3148680 3970593 3055081 4004688 3278828 3357510 2898294 6332789 5385988 5475937 4433626 3783403 4041526 3944598 1421178 292229 406060 folic_acid N/F N/F N/F N/F N/F 8943687 10226353 10375462 7840272 9092868 12652846 7873732 6510089 8636608 9601947 9690063 8318665 11309179 8372947 10807844 8930860 9412929 7980297 9956518 9000286 8731929 8094785 3482399 1018644 927874 formyl_methionine N/F N/F N/F N/F N/F 3602243 3907504 3545795 3842374 3245639 3122087 2780425 2331612 2596119 2136112 1679950 1920071 3702523 3177968 3215457 2272818 2362115 2241107 2755541 3009817 2809583 2700675 1036750 254469 286282 "Fructose 1,6-bisphosphate" N/F N/F N/F N/F N/F 16749078 19161405 15192808 19504161 16661228 15848484 13103768 9838490 13212323 18773140 14740188 14386452 13986678 10146755 10853031 159536107 176695747 139232399 32641896 38153452 33637692 35397976 10566169 2480857 2868965 fructose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 4599449 3719308 2446837 N/F N/F N/F N/F N/F N/F N/F fumarate N/F N/F N/F N/F N/F 48796374 51411568 44504533 52497496 46696805 44426651 40250048 31848804 37907137 29193495 24106729 25201817 32166702 28616452 29312705 38129269 37597039 34483516 37071074 37488875 36835243 36063071 17875788 8634267 8704533 gamma-aminobutyric_acid N/F N/F N/F N/F N/F 119537460 114015464 85030010 128020073 106536804 83657381 84815450 73072171 86491312 87362869 93457490 89324867 117193933 113265133 107295088 105700969 103048247 98927456 99861336 99934066 99429353 94925415 33756072 10990147 6996669 gamma-glutamyl-alanine N/F N/F N/F N/F N/F 7051067 7578891 4525745 6627594 6588341 6099778 7355453 5759858 6581379 7420396 6427120 7446429 7596727 6929406 6233192 7392241 7308204 7486687 6982693 6580317 6450400 5476851 2822692 935274 677966 GAR N/F N/F N/F N/F N/F 975477 904576 689137 13331371 10359078 9680972 N/F N/F N/F N/F N/F N/F N/F N/F N/F 76059 39535 70918 2261479 1845512 1951816 1827311 723368 222246 201823 GDP N/F N/F N/F N/F N/F 1975897 2034085 2117674 1822913 1758857 8873463 1734274 1339517 1864914 2490977 2234855 2064979 2338390 1687743 1813908 12363763 13429554 9723605 3113432 3022761 3046874 2913880 1230035 311991 326770 Glucose 6-phosphate N/F N/F N/F N/F N/F 26211423 27993564 22406970 29227103 24157832 23176752 24916206 19696352 23902667 26807820 23388071 23814858 30867782 24943051 25490150 20123977 20857618 20145813 25060728 24320764 23700916 23181807 8594480 2599572 2568291 glucose N/F N/F N/F N/F N/F 28186992 33140656 41933060 29366355 36692523 47974817 31444985 26114903 29309736 39152423 38765709 32300329 36885668 33214543 35664752 35664611 46125175 41286918 39244196 41224740 34583694 29101101 14803421 9434478 7053577 "glutamate-13C5,15N" N/F N/F N/F N/F N/F 3536055 3712763 2793149 4150668 4137185 2521783 3308718 2768469 2997878 3692998 3428393 3741395 3856867 3427921 2940704 3699797 3332768 3767061 3654711 3526980 3078711 3464029 1674135 605258 786283 glutamate N/F 652532 423490 1426282 234404 989650338 1106487018 956108615 1120824569 1009664793 1059904791 892029435 704905388 866369863 1001440190 876125729 899031148 1057042611 903002566 952895489 1211773442 1234672144 1183090873 1048638677 1003067829 979983917 980372862 428929575 205352952 196776222 glutamine N/F 4567568 1531757 10551822 1469537 6546969424 7117786402 7321833360 6350063248 6629653842 8073914391 6372305252 5581386307 6505387770 7430466033 7555576350 7014195161 7662760957 6530834901 7573738910 7383259013 7940769062 7234408636 7172276189 7136413070 7067804549 6883657001 3565424078 1530802488 1373750815 glyceraldehyde_3-phosphate N/F N/F N/F N/F N/F 415992 432180 353157 N/F 227061 184757 248715 N/F 250039 339983 441695 226816 303391 300067 N/F 512596 N/F N/F N/F N/F N/F 405276 129164 N/F N/F glycerate N/F N/F N/F N/F N/F 105136792 111884339 78123993 117395119 113498732 105460160 179848458 129448303 174786824 256309399 190006782 191973759 374045154 278383785 317409456 385542738 394005660 368715494 205198857 211934345 213487522 206700708 78805396 24309645 26382385 Glycerol 3-Phosphate N/F N/F N/F N/F N/F 3855217 4841844 3884779 4463037 4424819 4532085 4373875 3046489 4525859 4541904 3917888 3896093 5765731 4115304 4487989 6563658 6417062 6046091 4880233 4317596 4187435 4801185 1849331 492840 542137 Glycerophosphocholine N/F 1612962 684657 3713777 720821 4071535253 4291942769 4103879325 3979273634 3904451690 4690192613 3871229286 3020941385 3931618456 3981838286 3842403076 3615696098 7526808500 6201666377 6929441621 4201580216 4290831381 3904622489 4328213927 4477734487 4318822797 4360217842 1696766995 578762442 542301739 glycine 2020506 N/F N/F N/F N/F 26479440 29765407 23928232 25991955 24949416 27539650 19749735 16662669 20874968 23882758 21283776 21979153 30252280 24281786 25852751 26048014 26130859 27476495 24195396 23336313 24892887 22717750 8785335 2636718 3027518 glycine_13C2-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GMP N/F N/F N/F N/F N/F 378444 475468 278040 447883 384656 1174483 513055 411103 552290 941708 869082 901895 630226 522777 578876 12835988 8410308 10217067 2182236 2365419 2251342 2077160 729506 219805 280317 GSH-13C2_15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH_13C2-15N-Ellmans N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH_Ellmans N/F N/F N/F N/F N/F 346759507 370228889 268666254 427265660 348246742 271239697 222096259 168117093 213284739 222891567 193052280 197697502 269179772 205858099 218369105 272789236 255747433 248120328 285132026 264201809 252018515 248575439 65434133 13685092 11854345 GSSG N/F N/F N/F N/F N/F 6395094 7729106 6417628 9900758 6376097 6172810 4350691 3754391 4000668 5726605 5853825 5883988 6127889 4698719 5228822 6972267 6701159 5965438 6592341 5814004 5611707 5391492 1556078 429500 434680 GTP N/F N/F N/F N/F N/F 15189828 15857560 15857434 13832262 12682481 11697771 12523671 9059585 14964876 18148042 18862477 15979669 16527270 9386310 14401713 25367258 23971508 14570168 15914983 14436998 12834982 13215956 3866855 1211408 937337 guanidinoacetate N/F N/F N/F N/F N/F 6435181 6566459 6170122 4591382 5942753 6396499 3848871 2515143 6568705 6744262 6804522 6325776 6440297 2938432 6230854 6542208 7854459 10949831 4920478 5521154 4988194 6011144 2134887 628974 819495 guanine N/F N/F N/F N/F N/F 16066747 12176698 8796612 9145677 8388647 10080223 11074052 6618894 25281224 163041303 182046657 155201354 30759119 27534631 27719785 33403009 33684280 48787434 47041117 45609003 44152539 44850980 20813522 7781085 7954065 guanosine N/F N/F N/F N/F N/F 2558345 2072646 1591948 1459472 2045608 6323395 1651553 828581 2685984 6314654 5680568 5231941 6061849 4323053 4207990 22713013 26776265 16030359 8750633 9644622 6978833 6993997 2285572 614903 397099 histidine-13C6-15N3 N/F N/F N/F N/F N/F 61652391 57585890 47849293 62099380 62257086 52316912 59299010 52577596 57537214 67000137 69457941 71603813 58839922 51246739 57515590 31733360 54841014 55223947 60569173 55942679 53863744 54888918 33210955 14263177 11893498 histidine N/F N/F N/F N/F N/F 1809241030 1929769495 2260803586 1551771531 1874362772 2894751744 1683113803 1585181898 1903664976 2210458291 2525467233 2000145552 2056180545 1773723417 2364145893 1986992766 2209278192 1846703998 2110471728 2088613493 1981134001 1988147465 1057365520 453552484 377272352 homocitrulline N/F N/F N/F N/F N/F 5884306 6427596 9162067 5623449 7722515 10896781 6673971 5969514 6660294 7411767 10102367 7177513 6800796 6151532 9918904 6839275 7925309 6799827 6464115 7714148 8234704 6546483 4425248 1087330 913052 homocysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F hydroxyproline_gammaALA N/F N/F N/F N/F N/F 123980577 128138283 133285463 122396860 124267198 134743514 111532984 93597664 118730038 130261177 121764823 115368724 137612696 116201699 130157187 146823627 153335404 139819878 128935036 129632966 126252723 122707054 56638574 22982850 21773283 hypotaurine N/F N/F N/F N/F N/F 61824067 65130813 48576604 73193877 61858240 49249003 48667912 40031868 47886184 47063160 40244672 41776262 57308009 49588069 50227973 58922728 58712392 57335096 54048914 50592810 52560111 50262265 20386502 6872829 6320119 hypoxanthine N/F 197365 157675 333518 133307 2638010 2352610 2596971 2140961 2453963 6934603 58586416 29232703 58654066 385619007 410430301 375239021 114178958 110043825 114610801 533563722 585510117 511014655 187158614 198309259 208662869 191434988 101777220 37266577 34876578 IMP N/F N/F N/F N/F N/F 2034921 2322205 1244503 1966620 1670436 956966 3183081 2455619 3167797 3847528 3456436 3389084 2633533 2446644 2357742 86460196 74808181 67293747 14334315 14480352 13505113 12846347 4659848 1299176 1305594 indolelactate N/F N/F N/F N/F N/F 312305 291990 523899 N/F 303045 763143 263619 290812 397359 324382 255185 N/F 356280 370553 612602 N/F 494193 N/F N/F 575903 237960 470562 125904 91590 N/F inosine N/F N/F N/F N/F N/F 5032580 4896057 6552167 3109562 4892525 43138521 3232371 2011413 3696212 11989045 9206972 7205014 7470271 3426987 4168733 42110584 56408158 31880811 16242784 17343575 16148492 16371185 4815952 1506082 1537170 isocitrate_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Isoleucine-13C6-15N N/F N/F N/F N/F N/F 38435124 41607205 29158582 42520956 39568460 30366585 33964353 27295641 34267548 39058838 32791072 37809085 41000918 32691727 31485658 35884339 39862338 41099309 31556129 38134792 36935605 35012089 12020741 2933890 3272625 isoleucine N/F 1765392 N/F N/F N/F 2526835920 2975528559 2966124634 2388968704 2708321044 3621398323 2293028049 1811270001 2392972666 2837289914 2653049651 2573673707 3268444851 2542390236 2968823839 2807946844 3288816169 2867142176 2644148360 2909160691 2752258409 2684196911 938733830 281129017 292572582 Itaconic Acid N/F 1521185 N/F N/F N/F 1055311000 1081871759 883664285 1165717707 1067668283 922023326 927905404 758365506 873130002 1080125772 966529386 1017539444 1047487804 837276228 880466636 1034990261 1009942756 1029168101 994394376 978223932 963204707 936341468 479099037 237606485 228122153 Kynurenic Acid N/F N/F N/F N/F N/F 11691577 13237321 14762488 9992125 11847586 17533972 7709897 6024931 8215004 6990654 7268424 7339708 12896204 11505342 13492368 11120297 12711044 10883773 9206332 9412129 9886766 9187427 3923949 1621662 1254148 kynurenine N/F N/F N/F N/F N/F 43103349 48176293 46143129 38295515 41683098 52182042 34635740 25799231 36800234 45696190 44156964 40304236 55391491 38622947 47663238 45615589 49562703 41981312 42509169 42266891 42523138 38202461 10554485 2644932 2310158 lactic_acid N/F N/F N/F 2856166 1182134 10275913594 11528309210 12453370444 9087453878 10520741650 14937122903 9110477511 7141672548 9662757092 10261868354 9704442714 8389018708 12292095715 9586598075 11924649822 8712857875 10242336976 8505143014 10578779177 9792878860 10279335003 10140968471 3894578420 1251498239 1249556020 leucine-13C6-15N N/F N/F N/F N/F N/F 40463081 38699319 28642679 45741530 39500114 28583629 33260215 26908592 31450580 36995748 32950455 36374975 40766065 31227330 29886418 36809788 35597981 37860758 33576106 37367703 36240652 33419657 11776431 2590776 3166841 leucine N/F N/F N/F N/F N/F 2667801793 2969707799 3109765395 2510615495 2673214088 3615517846 2397341907 1883631827 2522380674 2968763791 2846792546 2667249249 3461254612 2637555518 3048276017 2917168505 3398212991 2910182846 2714110970 2928490316 2838194569 2740909570 965216280 286599654 288253647 lysine-13C6-15N2 N/F N/F N/F N/F N/F 12739757 12519401 9870671 13573166 12138739 10055235 10838224 8141707 10805964 12815924 12990860 12496474 14934071 10023357 11351934 14990786 12271427 12582344 12088717 11393284 11668045 11662323 3416280 990022 869321 lysine N/F 378037 N/F 329375 69246 486745436 567805403 630819868 424297336 512258794 755732477 458925105 339914639 492338774 576987758 636858416 515077215 700763779 474293016 674009416 618218412 641312409 534278989 592154995 534891891 534015551 530692817 171264650 53890852 43862864 malate N/F 1296284 N/F 1136778 N/F 409016347 448415514 368401291 453674833 400463897 373298364 330230528 280978215 326483342 256615328 231210197 222830331 281434508 234870823 254197087 313973784 310995543 300690726 318874450 318828323 312090427 310895084 155029476 80587981 79172643 mannose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Methionine sulfoxide N/F 71780 N/F 372880 N/F 155181139 177946205 158333646 158502323 160616933 195863681 135257754 103428950 147967594 170374338 176148579 166904664 213309412 156428388 197509692 251072199 245520252 216306018 196154996 187911280 171736846 162003880 43553371 10255810 8499603 methionine-13C5-15N N/F N/F N/F N/F N/F 50189418 53128985 38954100 59424805 50586969 36850408 42605336 35762734 43652681 48338691 36945472 48393123 47614485 39932699 37954790 43195268 44650169 48260211 44355081 47412917 43050319 41723478 15955676 4104186 4478833 methionine N/F N/F N/F 115623 N/F 925598107 1115190008 1115801416 903762251 984598394 1283843660 852606508 717725475 930323221 1022796061 858410055 965115857 1158501435 966232365 1082143504 922148005 1094472115 998577489 974611309 1058430149 980701799 941413457 364357902 98765510 103425246 methylthioadenosine N/F N/F N/F N/F N/F 320517759 374302329 360275862 325078784 316655719 410831462 193804739 190357007 193787663 146781953 155577586 143987594 316162597 262902547 314403291 260603534 282630370 239960783 239792676 262508619 248395671 224755926 107355071 37359387 34943760 myo-inositol N/F 461645 N/F N/F N/F 443446342 472088173 389353204 491443206 457358391 436162110 360976132 287557988 366778611 393387797 344917807 343594177 422599837 333797153 366620949 471048735 468994374 442138730 410887199 411496421 396923944 391273230 135031659 47300820 49159773 N-acetylcysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylglutamate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylglutamine N/F N/F N/F 92028 N/F 27325135 28398528 25208431 32529168 26785123 23614038 26133245 23186711 27110951 23635504 22466311 22119013 29163848 29436556 29702732 32448955 29101792 31311975 28651262 27593025 25152125 25086284 11695093 3395214 3435712 N-acetyllysine N/F N/F N/F N/F N/F 20197975 23819840 22281128 20218298 22285945 25770483 16953814 16125301 21556444 24101009 24305732 20333133 26140206 19086570 25390611 22726037 21243335 21230682 23354109 19252719 17392014 17584613 5743560 1891572 2100418 N-acetylmethionine N/F N/F N/F N/F N/F 907199 1425062 274810 1134216 1082191 879114 268410 299595 N/F N/F N/F N/F 1126067 240030 596163 652574 662617 568709 N/F N/F N/F N/F N/F N/F N/F N-acetylornithine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylphenylalanine N/F N/F N/F N/F N/F 2263453 2977442 2728726 2311162 2400144 2942857 1816590 1244425 1891771 1936112 1688732 1453946 2852201 2508611 2930066 2480622 2861398 2125301 1968663 2148985 2144023 2046681 827670 298466 205054 NAD+ N/F N/F N/F N/F N/F 622954359 636785812 491917994 701922019 596013872 483333875 491824198 420799993 496892028 357820595 290380484 309581323 514938259 448620621 437334575 161767919 172563274 167435631 462190293 443390997 443693323 415887010 161664000 50751285 45067713 NADH N/F N/F N/F N/F N/F 598682 613738 N/F 333629 494723 N/F 550181 637652 586562 615413 363369 296755 816197 601826 159684 48158 96917 112065 254917 208548 183578 202181 N/F N/F N/F NADP N/F N/F N/F N/F N/F 10347741 11651220 8222856 10760543 9465267 8888789 7350508 5592292 7143066 10387398 8696848 9784407 6687107 5045452 5071575 5663577 5291884 5519281 8456939 8861636 8425367 8089586 3297358 954979 846796 NADPH N/F N/F N/F N/F N/F 788792 724768 80091 2042895 971623 N/F 1298515 1131520 1146323 1996223 1898860 1672737 1832262 1299958 1325956 1446301 459414 1140564 612350 479179 498657 388863 N/F N/F 39512 niacinamide N/F N/F N/F N/F N/F 484756216 598336812 666170744 463194417 524836352 908794301 503501310 404906230 536864438 533910948 537089246 496809942 599808474 481574050 516089669 603808485 759444069 639629597 381777442 514363763 517978500 461711856 221525540 65538196 70843133 Nicotinic Acid N/F N/F N/F N/F N/F 37590900 46143963 50297197 36474181 42821056 61885268 34746353 31803165 36729005 20333334 22687942 18685474 44291317 36397885 43668698 49251924 56121164 52558651 31978968 39899009 41764215 38946185 20010279 5651402 6203755 O-phosphoethanolamine_unc N/F N/F N/F N/F N/F 131922498 137500927 112149549 155217926 132809308 111261672 110046427 92255884 108877906 85660762 72010986 75803828 106675762 92710793 88535126 123513628 123239243 125288268 112018016 106052241 109403343 105772506 46268407 15030046 14556460 ornithine N/F N/F 283728 564164 112414 564398663 628773157 674207170 517165069 591260307 743825055 524171061 450017362 545165389 604952305 637687515 569597710 695252811 544493442 690930162 602054530 641236820 558806593 660766031 595092526 583827366 566343585 248557668 93300926 78975100 orotate N/F N/F N/F N/F N/F 63557906 71460871 77562748 59408852 68157855 79176799 48014382 45988378 48989673 52801730 57327889 50472948 54561187 47987397 56846413 43721085 48150905 41886207 62806437 57734734 52770887 53170644 28556266 10143106 10187359 p-aminobenzoate N/F N/F N/F N/F N/F 4561762 4915958 4412658 3790875 3465327 6976204 3883832 2543109 5168670 5908286 8492535 6358488 4332311 4140686 5162775 4432637 4338812 3408838 5357183 5428416 3705553 5593769 1940514 N/F N/F palmitate N/F 10878011 3376147 1547123 N/F 46505897 38899373 31497348 52781266 45451971 73134353 44736661 33094930 34017413 48606267 42612338 41662516 20477227 15098369 13109475 62765133 51730893 68892614 42616422 40437869 40555263 39757281 16525870 5639059 6697894 Pantothenate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1409867 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Phenylacetyl glutamine N/F N/F N/F N/F N/F 3435938 3331606 3679042 2257090 2452385 3920030 1235943 840868 1065947 1095307 908270 1128280 3706490 2300386 3628506 2809610 2937982 3833968 1309687 1728351 1634136 1346982 650526 N/F 126951 phenylalanine-13C9-15N N/F N/F N/F N/F N/F 120244236 119593868 83481684 150315602 128982121 83318290 102723761 80954995 95970882 122151403 104838822 112767547 124594556 100117830 99423620 115936145 111867248 121818263 100934564 114132880 109928167 102757174 34252659 8765063 9125215 phenylalanine N/F 37152 N/F N/F N/F 523206663 591671429 725132262 437996594 522889035 834263106 496724637 390905702 528876902 627150125 595119655 524389111 724559888 563593686 700749295 621870129 740654261 599320578 608772933 572165831 608480583 577506785 235354299 70114272 70045196 phosphocholine N/F 2591809 1341328 5635291 946870 19090546265 20328419122 16104692766 22343592568 19056099735 16484752129 16145663125 13564945486 16364290226 14879698580 13922609447 14418844776 15132491724 12709649624 12355551905 16862661285 15953737139 16324370810 16236805397 16452783840 15875313730 15755773072 5409590268 1303663598 1127265923 phosphocreatine N/F 308071 131482 1048885 60324 2230433654 2343293324 1859620550 2709055226 2223115211 1849352393 1831499207 1445856725 1809046079 1982951686 1699751618 1714045052 1777732306 1384730241 1506532110 923597949 892238600 968115415 1800495402 1641229217 1667349878 1682099805 574895950 161643268 151769647 phosphoenolpyruvate N/F N/F N/F N/F N/F 27450657 30644148 21727173 34061982 28685472 18223960 19021634 14735292 20107320 21730554 20896184 20907443 19822566 13898222 16095158 15123696 14325071 14617442 24007046 20422416 20067700 18997288 3760997 449953 323640 phosphoethanolamine N/F N/F N/F N/F N/F 154065881 156101416 125686669 177483323 152050842 126454787 125794165 99941846 126313751 106902766 90996698 92699533 125941887 103265543 94451402 159967412 147866911 145284411 117776648 127647603 125298100 125965271 40391904 10719592 10167346 phosphoserine N/F N/F N/F N/F N/F 833786 967734 848691 1017120 894668 534388 619015 617539 914641 499757 329389 254074 1612210 1261374 1459120 1132272 811655 1088028 882789 1064276 1024446 866896 331352 N/F 63032 Picolinate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Pipecolate 8652986 N/F N/F N/F N/F 32505340 39166958 30287593 30461109 31206820 38818724 25754347 19005003 28041888 32658640 27457989 24416127 39422351 32461392 31499927 30975807 33764061 33461512 31582990 29958032 31239646 24985554 8867518 3295859 3052425 proline-13C5-15N N/F N/F N/F 82331 N/F 97027049 94742442 73990114 109645639 99474788 69782300 91868407 73814187 82918484 94016283 89364198 95561247 86344656 76272619 73086533 101753626 83666715 96594614 88422887 86711834 84245728 81199272 38047600 12394255 12110533 proline 2636235 2399763 1418832 7309496 N/F 8394832428 9084216968 8251372190 9096353901 8508736436 9029173658 7543355674 6262270682 7475238141 8483268317 7987220035 7980421426 11155516670 9758518674 9947369247 9489199662 9323545357 9318416758 8736848153 8812221524 8546983310 8221804498 3683746939 1215028518 1159775507 propionylcarnitine N/F 481369 294747 760112 208630 561052782 599150574 569339242 615997815 553488927 564189498 462580171 443317036 459696691 404862646 397555532 382835482 829454701 800138413 752324565 625854654 603732911 626895028 550376274 565127472 571207872 540519487 293954986 97766922 94528435 PRPP_unc N/F N/F N/F N/F N/F 355316 218023 231302 153225 166210 157123 195789 87329 520610 414251 216186 162656 202814 92489 125818 213830 327063 470147 215940 262448 271168 280229 52896 N/F N/F pseudouridine_unc N/F N/F N/F 26294 N/F 29511990 31582083 28808970 35421818 29325980 29472109 22338778 18537567 20588133 22351047 18538989 19764419 22736979 20881414 21285761 24270421 25814754 23924730 24962779 24708876 23966110 23910130 11235275 4303436 4686253 Pyridoxal N/F N/F N/F N/F N/F 51501197 61500467 56973806 54595321 55197958 65352918 44838633 38711570 45797411 46073171 44770469 42789180 56442866 46203576 51182473 47478034 50475796 45655586 45243724 48901533 50147879 46575918 20846401 7072120 6482975 Pyridoxine N/F N/F N/F N/F N/F 1204536834 1444439440 1545072560 1112504382 1290333986 1814624305 1134239232 898209990 1189220643 1284153984 1280095865 1123241899 1430253512 1091487613 1385249715 1188387569 1348280182 1150102912 1138938907 1256870432 1259930424 1197332967 491467046 145931053 142821721 pyruvate N/F N/F N/F N/F N/F 570308630 662592721 840239464 486916589 585425192 1005662832 620712580 544481525 664208135 678781897 723879977 635258734 571837741 498957411 649524233 443384813 561108077 469541813 628924023 593201686 615253043 596347312 360423324 141311618 143148052 Riboflavin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Ribose 1-phosphate_unc N/F N/F N/F N/F N/F 4284974 4814073 3898709 4863020 4182278 4267392 3484941 2674777 3693768 8255099 7054411 6855671 3874039 2979165 3301771 10255016 10233037 8941361 5315110 5491548 5339046 5283180 1642142 407936 455994 Ribose_Ribulose 5-phosphate_3Me-Lys N/F N/F N/F N/F N/F 4284974 4814073 3898709 4863020 4182278 4267392 3484941 2674777 3693768 8255099 7054411 6855671 3874039 2979165 3301771 10255016 10233037 8941361 5315110 5491548 5339046 5283180 1642142 407936 455994 S-Adenosyl-L-Homocysteine N/F N/F N/F N/F N/F 8362093 9844105 10583200 9482897 8250947 13870991 6254118 5634744 6810776 7292538 7101564 6833393 6640681 5744079 7954607 25970240 24081399 20201389 10593092 10621477 9825867 9363999 2617989 577213 551763 S-Adenosyl-L-methionine N/F N/F N/F N/F N/F 384748039 413086247 352467284 430827615 386135614 343386647 425594701 362170412 395875256 895964536 920379857 925902404 757254584 673966772 630736676 882951719 850205974 890579235 558115766 655780689 608211839 586006515 320645896 105076978 96032848 S-methylcysteine_unc N/F N/F N/F N/F N/F 665366 856021 784768 764332 770390 920934 630834 379806 651850 762248 691836 733108 1028479 569607 827230 728219 734249 734600 712701 846177 687954 724247 N/F N/F N/F saccharopine_unc N/F N/F N/F N/F N/F 278819 136057 284349 177985 306850 667077 375191 418640 258238 500043 468668 381246 213129 423806 468065 383332 N/F 377723 N/F 417466 504719 430400 104358 N/F N/F sarcosine_unc N/F N/F N/F N/F N/F 9565692 11098074 7692651 10808240 10183549 9193557 6448828 4766648 6657382 5089766 5219608 4769119 9788273 7615742 7762235 8558264 8117763 8449796 8341385 8205213 7170033 6981694 2215721 436230 425961 Sedoheptulose-7-phosphate N/F N/F N/F N/F N/F 8231612 9016614 7318895 9623469 8121531 7471870 6850039 5496990 6889685 11525664 10065627 10416576 7573231 6250828 6043809 66862889 63399524 56489279 17350033 17797517 17398677 17368616 6077499 1625324 1549995 serine-13C3-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 947566 N/F N/F N/F 530575 957324 N/F N/F N/F N/F serine N/F N/F N/F N/F N/F 98458580 116472401 109296902 89136633 101960643 128530779 84154621 66812499 98003210 104748087 98965856 95121804 124064747 94832247 113875254 116853785 119201608 113576791 103939986 104226401 99578029 97016203 37968776 12273814 12075591 sorbitol N/F N/F N/F N/F N/F 151300043 175866397 189436040 126287666 153422260 232791247 133818047 105668098 144151979 162013145 157865776 136593501 169611538 132465204 173676422 156298778 171664347 142699414 150793260 157933148 149227126 156097093 56740021 21741640 20893581 succinate N/F 576160 N/F N/F N/F 99133394 112542254 115147790 86563727 94645964 136532434 89173095 69454423 87974683 104218863 92275549 91315966 109819375 84141905 112158995 97700460 106719741 90239145 102244186 93193638 89880737 94210077 39631538 14367086 14930216 taurine N/F 2189366 897840 6318466 982429 1087719807 1146289937 946840122 1234570146 1056028497 988986401 864339235 694342686 849340036 813720651 693168974 728088267 1078842205 908914663 900208866 1107246538 1102111311 1074485979 986840154 940003085 942892251 952898144 393144214 138087200 136927542 thiamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F threonine-13C4-15N N/F N/F N/F N/F N/F 6521861 4289360 4626381 6274933 5414424 4756810 4503884 3259625 5634645 5227287 5891331 4937390 5063526 3894950 4024063 6108241 4385579 5164620 5805572 4977526 5353751 4264047 2535817 380012 591017 threonine N/F N/F N/F N/F N/F 338805720 385951947 402831424 317862663 348201646 501115696 329521898 255405955 353485224 416847377 442046252 370266583 411048238 348204189 423457698 405341911 439593977 370811398 414947890 385415742 346900254 365096005 126228768 40576910 38579419 thymidine N/F N/F N/F N/F N/F 68321 99439 97307 56584 73349 147566 76290 77459 90677 101209 122353 105819 125607 105130 137989 94371 137493 118442 104786 80657 87767 107534 27506 N/F N/F trans-urocanate N/F N/F N/F N/F N/F 87191289 96401475 100490226 97383990 115524067 117713118 94413224 63300942 81309579 90787623 99816906 85089399 122208100 92295777 95827534 86167278 116012582 91863555 89413265 102730216 95521927 92137331 36608609 9093896 9499949 tryptophan N/F N/F N/F N/F N/F 422931625 486386784 489529591 404255492 428516258 554064891 350960653 282756028 390234726 451407087 420002929 409945608 502749563 396463815 479982759 422137696 482805730 442796039 434463728 449519718 420388667 404766420 139796635 37928146 36700274 tyrosine-13C9-15N N/F N/F N/F N/F N/F 32911127 30755893 23617029 36452059 32544103 24638793 27978987 21739007 27599341 32554498 29078835 30319575 31014831 25017605 25606004 35867845 29762725 32016805 29699946 27429566 28769814 27083001 9531542 2830309 2577412 tyrosine N/F N/F N/F 489086 N/F 806637409 873908430 919031167 737224751 810257461 1079624689 721405073 570177585 772653311 915030526 906666991 822153763 1007444681 787766875 946294552 979029396 998921227 884282061 886254654 854489883 864061995 807942554 295052141 94612676 89251077 UDP-GlcNAc N/F N/F N/F N/F N/F 78665382 85992836 65946090 98031328 79250838 63444590 64513376 51681886 64475207 66496111 57172531 60040739 86240546 65895811 71864118 92872039 83565703 85984649 75111896 69706359 71409356 70789710 25969560 7956406 7863154 UDP-hexose N/F N/F N/F N/F N/F 47254275 49045021 39222545 57304235 46496876 43422921 26920393 20283490 29445061 52682045 46089080 48368950 48050942 36920881 38971633 28995285 28013300 28183643 38681516 41087344 36558201 37929805 12173732 3158355 3046808 UDP N/F N/F N/F N/F N/F 5875779 7137192 8628283 5505031 6153970 30808399 3410038 2169724 3860359 2978330 2720020 2498326 4261052 2761443 4116661 4667326 5430429 3553589 4847980 5157645 4584484 4393669 1579753 389407 394169 UMP N/F N/F N/F N/F N/F 3182718 3771461 2759969 4011416 3510225 3033505 1618640 1306039 1572970 1675744 1488676 1574327 1163484 868347 944929 2954136 3034923 2699098 2370797 2243829 2257279 2262367 796427 280391 214360 uracil N/F N/F N/F N/F N/F 21917938 22378337 25125525 16557054 21558298 32323210 19701050 12402527 19507828 27086162 24199056 19532610 22392745 19720310 21642509 24499363 27440395 18433597 21359352 22276822 24334126 21582226 8789413 N/F 2339488 Ureidosuccinic_acid N/F N/F N/F N/F N/F 6679541 7266806 6677105 7517458 7777806 7674437 2500746 2619918 2531830 1927204 2042701 1628864 2171071 2094440 2433103 1624549 1940182 1913727 4346000 3816525 3662429 3794385 1853417 1876182 1709998 uric acid N/F N/F N/F 135939 N/F 93907607 105338423 115438352 78665666 95592854 134335011 85695515 78031010 87599757 92800192 99745129 84789530 102975216 87602081 105702693 71654873 80582791 68621642 90292382 93786057 93870094 89722079 49879108 24511082 23710695 uridine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F UTP N/F N/F N/F N/F N/F 51056957 50589012 44204947 61941195 51337085 41280311 25442498 18678733 29380671 19817809 19465911 18368409 33768702 20416123 28493997 28070404 26878531 20080708 34688898 31622679 28898861 28466010 8477070 2538911 1921841 valine-13C5-15N N/F N/F N/F N/F N/F 20075466 20678648 14938485 23385443 19578058 14001195 16358905 13384159 17242297 20035887 16526229 17782447 20041477 16521745 15757040 20748934 18925661 20487578 16880338 18785622 17455355 16816727 5566185 1469233 1583219 valine N/F N/F N/F N/F N/F 858135212 962606323 964509246 756469474 841200889 1145955892 757776675 571955800 831157815 916835599 863791965 832743972 1017548649 869969841 923461546 997090845 1034116648 1008675490 844477983 891721853 849655820 848540796 273521541 75483559 73833616 xanthine N/F N/F N/F 150611 N/F 60002041 68795586 80346477 53449659 60345897 95076754 55480524 45306308 56077563 66337718 68150675 56725050 66159560 55281261 69810800 57908248 66443086 55644662 63188947 61969013 63396410 61629369 31932847 15244766 16829752 xanthosine_unc N/F N/F N/F N/F N/F 1470915 1666253 1573877 1629492 1340772 1602450 1234441 962746 1191003 1205721 1060438 1016714 2055691 1725471 1946855 1512024 1652174 1461995 1525587 1443208 1437960 1392311 553103 201057 178305 20201211_GSH_Ellmans N/F N/F N/F N/F N/F 436460668 478927770 349093202 552802963 433776790 372554308 290199597 218441654 272497504 291315175 231555570 247359137 332037788 266540848 263629898 328054439 328832691 325319914 325787162 339242534 338912598 324204578 80033405 18830651 15841413 20201211_GSSG 28097 N/F N/F N/F N/F 11961963 14358329 11283634 15559124 11362209 9886052 8012345 6116850 7381862 10458433 10585888 10021091 11509376 8211791 8804507 12987873 11393924 10858596 11507556 10497069 9954490 8828115 2041188 668192 523996 20201211_NAD+ N/F N/F N/F N/F N/F 668153081 749284601 541488380 805588276 639986985 543912184 578936687 504771942 535571415 381314946 329814702 314491393 613812523 517667029 481641561 190498642 189082861 209099622 469756779 486557340 465904410 495971992 185130409 58484364 54984810 20201211_NADH N/F N/F N/F N/F N/F N/F 2699361 N/F 2711247 N/F N/F N/F 3816388 2541820 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 20201211_NADP N/F N/F N/F N/F N/F 11467607 11147887 9866750 12032949 11486746 9291689 7926776 6098803 7975419 10868413 9033077 9784394 6658446 5374153 5587320 5538615 6644886 5401834 8592739 8868222 9506843 8965379 3233854 960038 925978 20201211_NADPH N/F N/F N/F 17366 N/F 1652457 1319438 141020 3521837 1859454 24723 2311563 2150281 2237720 3686101 3339485 3172018 3406940 2770736 2376109 2140925 1473726 2205309 1850679 1745837 1317537 962950 N/F 222681 18906 GSHopti_GSH_13C2-15N-Ellmans N/F N/F N/F N/F N/F N/F N/F 851328 N/F N/F N/F 598632 N/F N/F 525606 N/F N/F 690493 N/F N/F N/F N/F N/F N/F N/F N/F N/F 962407 64485 148941 GSHopti_GSH_Ellmans N/F N/F N/F N/F N/F 705487274 737761743 556454370 855541568 743271006 568766489 478455734 327837614 452582942 463851943 229231625 261111312 401909816 422237105 203298668 346077525 544009543 531110129 191783424 385871750 548697842 514753205 135644915 9632973 23343823 GSHopti_GSSG N/F N/F N/F N/F N/F 11163483 13234244 12065606 16954720 11212242 10871751 7971892 5316613 8189323 10998990 6902770 7854127 8936727 7724341 4371945 8209741 12823424 11103550 2610356 8803151 11493319 9555784 2449138 193173 553835 GSHopti_NAD+ N/F N/F N/F 249686 N/F 957089344 994910741 711539984 1046873076 934592466 697262373 781957648 577071189 769775614 496280341 271717451 313894462 578752212 655062464 311462682 165105812 254077017 274794133 224684943 476969574 689879771 613242591 218601226 28032211 66473117 GSHopti_NADH N/F N/F N/F N/F N/F 160694 261571 44266 411516 244589 22723 260872 386637 308419 128616 63764 37420 226250 331408 75741 30558 16710 30170 N/F N/F N/F N/F N/F N/F N/F GSHopti_NADP N/F N/F N/F N/F N/F 16034617 16116931 12604551 17369897 16103273 13272417 11286353 8062471 11546434 14799430 8292689 9584644 8093124 8218025 4136546 5336715 8200870 8290982 2847680 9928126 13406860 12188991 4418279 422866 926512 GSHopti_NADPH N/F N/F N/F N/F N/F 486295 461857 42223 1158048 642280 N/F 689406 587742 563403 1043874 724468 657098 804651 814446 408441 517160 344514 766501 104175 275771 329098 289464 17604 5068 5492 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1-methylnicotinamide "2,3-BPG_unc" 2-aminobutyric_acid 2-hydroxybutyric_acid 2-hydroxyglutarate 2-oxoadipate_unc 2-oxobutyric_acid_unc 3-hydroxybutyric_acid 3-hydroxyisobutyric_acid 3-methyl-2-oxopentanoic_acid 3-phosphoglycerate 3-ureidopropionate 5-Hydroxyindole-3-Acetate_unc 6-phosphogluconate acetoacetate Acetyl CoA acetylalanine acetylaspartate acetylcarnitine acetylglutamate acetylglycine acetylmethionine acetylserine adenine adenosine_unc ADP-ribose_unc ADP AICAR alanine-13C3-15N alanine allantoin alpha-keto-isovalerate Alpha-Ketoglutarate Alpha-Lipoic Acid_unc amidoadipate AMP anserine_unc arginine-13C6-15N4 arginine argininosuccinate_unc ascorbate_unc asparagine aspartate-13C6-15N4 aspartate asymmetric dimethylarginine (ADMA) ATP beta-alanine betaine biotin Butyrylcarnitine C5 Carnitines cAMP_unc carnitine carnosine CDP-choline CDP choline cis-aconitate citrate citrulline CMP CoA-Ellmans_unc Coenzyme A creatine creatinine CTP cystathionine cysteic_acid cysteine-glycine cysteine_13C3_15N1 cysteine_unc cystine cytidine cytosine_unc dATP dCTP dCytidine dihydroorotate_unc dihydroxyacetone_phosphate dimethylglicine dTMP dTTP dUMP erythrose_4-phosphate_unc F6P_G1P_unc FAD folic_acid formyl_methionine "Fructose 1,6-bisphosphate" fructose fumarate gamma-aminobutyric_acid gamma-glutamyl-alanine GAR GDP Glucose 6-phosphate glucose "glutamate-13C5,15N" glutamate glutamine glyceraldehyde_3-phosphate glycerate Glycerol 3-Phosphate Glycerophosphocholine glycine glycine_13C2-15N GMP GSH-13C2_15N GSH GSH_13C2-15N-Ellmans GSH_Ellmans GSSG GTP guanidinoacetate guanine guanosine histidine-13C6-15N3 histidine homocitrulline homocysteine hydroxyproline_gammaALA hypotaurine hypoxanthine IMP indolelactate inosine isocitrate_unc Isoleucine-13C6-15N isoleucine Itaconic Acid Kynurenic Acid kynurenine lactic_acid leucine-13C6-15N leucine lysine-13C6-15N2 lysine malate mannose Methionine sulfoxide methionine-13C5-15N methionine methylthioadenosine myo-inositol N-acetylcysteine N-acetylglutamate N-acetylglutamine N-acetyllysine N-acetylmethionine N-acetylornithine N-acetylphenylalanine NAD+ NADH NADP NADPH niacinamide Nicotinic Acid O-phosphoethanolamine_unc ornithine orotate p-aminobenzoate palmitate Pantothenate Phenylacetyl glutamine phenylalanine-13C9-15N phenylalanine phosphocholine phosphocreatine phosphoenolpyruvate phosphoethanolamine phosphoserine Picolinate Pipecolate proline-13C5-15N proline propionylcarnitine PRPP_unc pseudouridine_unc Pyridoxal Pyridoxine pyruvate Riboflavin Ribose 1-phosphate_unc Ribose_Ribulose 5-phosphate_3Me-Lys S-Adenosyl-L-Homocysteine S-Adenosyl-L-methionine S-methylcysteine_unc saccharopine_unc sarcosine_unc Sedoheptulose-7-phosphate serine-13C3-15N serine sorbitol succinate taurine thiamine threonine-13C4-15N threonine thymidine trans-urocanate tryptophan tyrosine-13C9-15N tyrosine UDP-GlcNAc UDP-hexose UDP UMP uracil Ureidosuccinic_acid uric acid uridine UTP valine-13C5-15N valine xanthine xanthosine_unc 20201211_GSH_Ellmans 20201211_GSSG 20201211_NAD+ 20201211_NADH 20201211_NADP 20201211_NADPH GSHopti_GSH_13C2-15N-Ellmans GSHopti_GSH_Ellmans GSHopti_GSSG GSHopti_NAD+ GSHopti_NADH GSHopti_NADP GSHopti_NADPH METABOLITES_END #END