#METABOLOMICS WORKBENCH boryana_ptrva_20210421_174049_mwtab.txt DATATRACK_ID:2587 STUDY_ID:ST001765 ANALYSIS_ID:AN002872 PROJECT_ID:000000 VERSION 1 CREATED_ON May 4, 2021, 12:08 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 VII) PR:LAST_NAME Petrova #STUDY ST:STUDY_TITLE Optimization of redox metabolite detection in mammalian cells (part I) ST:STUDY_SUMMARY Conditions were tested to optimize number of cells and extraction buffer for the ST:STUDY_SUMMARY detection of redox reactive metabolites from mammalian cells. Four different ST:STUDY_SUMMARY extraction buffers were compared. Derivatization of glutathione was explored as ST:STUDY_SUMMARY a condition as well. This 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 - blank 1 Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_blank_end1_20200820135347; other=- SUBJECT_SAMPLE_FACTORS - blank 2 Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_blank_end2; other=- SUBJECT_SAMPLE_FACTORS - blank 3 Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_blank_start1_20200819230410; other=- SUBJECT_SAMPLE_FACTORS - blank 4 Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_blank_start2_20200819233254; other=- SUBJECT_SAMPLE_FACTORS - 442_1M_1 Factor:"buffer A, 1Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP336; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 442_1M_1.1 Factor:"buffer A, 1Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP337; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 442_2M_1 Factor:"buffer A, 2Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP338; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer B_1M_1 Factor:"buffer B, 1Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP339; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer B_1M_2 Factor:"buffer B, 1Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP340; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer B_2M_1 Factor:"buffer B, 2Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP341; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer B_2M_2 Factor:"buffer B, 2Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP342; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer B_5M_1 Factor:"buffer B, 5Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP343_20200820061440; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer B_5M_2 Factor:"buffer B, 5Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP344_20200820103253; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer C_1M_1 Factor:"buffer C, 1Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP345; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer C_1M_2 Factor:"buffer C, 1Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP346; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer C_2M_1 Factor:"buffer C, 2Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP347; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer C_2M_2 Factor:"buffer C, 2Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP348; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer C_5M_1 Factor:"buffer C, 5Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP349_20200820113016; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer C_5M_2 Factor:"buffer C, 5Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP350_20200820100409; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer C_Ell_1M_1 Factor:"buffer C, plus Ellmans, 1Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP351; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer C_Ell_1M_2 Factor:"buffer C, plus Ellmans, 1Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP352; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer C_Ell_2M_1 Factor:"buffer C, plus Ellmans, 2Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP353; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer C_Ell_2M_2 Factor:"buffer C, plus Ellmans, 2Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP354; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer C_Ell_5M_1 Factor:"buffer C, plus Ellmans, 5Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP355_20200820093527; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - buffer C_Ell_5M_2 Factor:"buffer C, plus Ellmans, 5Milion cells" RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP356_20200820074044; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - pooled sample QC a Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP357_pool1x; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 3x loaded Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP357_pool1x_3ul; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC b Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP357_pool1x_a_20200820000136; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC c Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP357_pool1x_b; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC d Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP357_pool1x_c; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC e Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP357_pool1x_d; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC f Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP357_pool1x_e; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP358_pool03x_20200820125621; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP359_pool01x_20200820132504; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution a Factor:- RAW_FILE_NAME=20200819_QEF1_HILIC_K562_4buffers_BP359_pool01x_a_20200820003019; 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 Variable Cell count + Buffers: buffer A, 1 Million cells x2, buffer A, 2 TR:TREATMENT_SUMMARY Million cells x1, buffer B, 1 Million cells x2, buffer B, 2 Million cells x2, TR:TREATMENT_SUMMARY buffer B, 5 Million cells x 2, buffer C, 1 Million cells x 2, buffer C, 2 TR:TREATMENT_SUMMARY Million cells x 2, buffer C, 5 Million cells x2, buffer C, plus Ellmans, 1 TR:TREATMENT_SUMMARY Million cells x 2, buffer C, plus Ellmans, 2 Million cells x 2, buffer C, plus TR:TREATMENT_SUMMARY Ellmans, 5 Million cells x 2, #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 blank 1 blank 2 blank 3 blank 4 442_1M_1 442_1M_1.1 442_2M_1 buffer B_1M_1 buffer B_1M_2 buffer B_2M_1 buffer B_2M_2 buffer B_5M_1 buffer B_5M_2 buffer C_1M_1 buffer C_1M_2 buffer C_2M_1 buffer C_2M_2 buffer C_5M_1 buffer C_5M_2 buffer C_Ell_1M_1 buffer C_Ell_1M_2 buffer C_Ell_2M_1 buffer C_Ell_2M_2 buffer C_Ell_5M_1 buffer C_Ell_5M_2 pooled sample QC a pooled sample QC 3x loaded pooled sample QC b pooled sample QC c pooled sample QC d pooled sample QC e pooled sample QC f pooled sample QC 1/3 dilution pooled sample QC 1/10 dilution pooled sample QC 1/10 dilution a Factors Factor:- Factor:- Factor:- Factor:- Factor:"buffer A, 1Milion cells" Factor:"buffer A, 1Milion cells" Factor:"buffer A, 2Milion cells" Factor:"buffer B, 1Milion cells" Factor:"buffer B, 1Milion cells" Factor:"buffer B, 2Milion cells" Factor:"buffer B, 2Milion cells" Factor:"buffer B, 5Milion cells" Factor:"buffer B, 5Milion cells" Factor:"buffer C, 1Milion cells" Factor:"buffer C, 1Milion cells" Factor:"buffer C, 2Milion cells" Factor:"buffer C, 2Milion cells" Factor:"buffer C, 5Milion cells" Factor:"buffer C, 5Milion cells" Factor:"buffer C, plus Ellmans, 1Milion cells" Factor:"buffer C, plus Ellmans, 1Milion cells" Factor:"buffer C, plus Ellmans, 2Milion cells" Factor:"buffer C, plus Ellmans, 2Milion cells" Factor:"buffer C, plus Ellmans, 5Milion cells" Factor:"buffer C, plus Ellmans, 5Milion cells" Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- 1-methylnicotinamide N/F N/F N/F N/F 413044905 313337883 709601165 367436062 357749960 674429820 675952212 1378131412 1429927643 335123918 341264250 650223142 637939623 1405771886 1428276296 336166208 329093617 679930235 671203253 1492740101 1486783745 810058946 1907747369 801122822 791744738 787851188 787128906 803715111 280525397 83913537 83853121 "2,3-BPG" N/F N/F N/F N/F N/F N/F N/F 248375 399589 781098 678699 1242401 1795662 346036 351671 921200 707322 1731672 1979681 354712 275429 986139 916017 4292963 3150808 838021 3092179 668655 797582 750701 872077 930269 203354 N/F N/F 2-aminoadipate N/F N/F N/F N/F 100647 99549 10067541 14745145 3062464 13611918 7565089 4707624 1578235 15302347 16341034 20470625 4894687 30298805 498756 32128326 23438127 8857516 4459623 3208076 11839570 4711803 5195868 4529449 4701403 5656166 5471196 7552308 8120701 2740852 2760398 2-aminobutyric_acid N/F N/F N/F N/F 167770143 99748257 317276411 167341632 170424626 281485081 434600181 748425455 677862580 150026974 209716555 390391196 364933630 690464655 595009337 221816807 185901471 266137073 317086755 784421736 705151040 489753844 1070010606 464115259 447549130 410304274 353612370 398017118 82334603 9514973 11652936 2-hydroxybutyric_acid N/F N/F N/F N/F 1126838 943486 2195111 1008744 950854 1768109 2004948 5126882 5305928 1100361 1338910 2595955 2370756 6641250 6394966 N/F 189161 N/F N/F 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 N/F N/F N/F N/F N/F N/F 57906824 38738011 61944327 74357909 105060746 95697994 54527812 N/F 6858403 N/F N/F N/F N/F N/F 23903934 N/F N/F N/F 83920188 155980213 N/F 82907745 81226954 67071217 78086075 5683203 N/F 8977245 2-oxoadipate N/F N/F N/F N/F 91644 71825 223606 N/F N/F N/F N/F 192713 156283 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 143370 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 5752712 6419971 2415107 3059635 3126824 2543775 2027163 1740572 2196644 2288828 1797517 1456691 2578144 6917420 1351950 1732325 2004112 2031160 2246151 N/F N/F N/F 3-hydroxybutyrate N/F N/F N/F N/F 1534742 1078720 2589991 719145 1107863 1908715 2155838 4558324 4525097 1703318 1584485 2059661 2518667 7057820 4615577 1948473 1805084 2613058 2193770 5272708 5470196 2945663 5110444 2423442 2286354 2559873 2240828 2027049 1412868 436708 808094 3-methyl-2-oxobutyrate N/F N/F N/F N/F 5579703 4332331 11172965 4779849 7984195 11573796 11639967 22274499 24175518 8133500 7773532 13285880 11813291 27582861 21946045 6218964 5252546 8928356 9605232 18183404 19247995 11602488 35909467 11616037 11480185 11950185 10443818 11734291 2812990 919663 862949 3-methyl-2-oxopentanoic_acid N/F N/F N/F N/F 60206855 52520850 133076895 74837117 98586813 167080207 187057724 255992378 302532899 121522367 122413096 175352660 173775942 314874193 251381573 74719826 74888395 116217008 140728421 235450788 245233326 144633423 471921203 151837837 149900668 152251907 130023041 155771229 35152890 8288324 8908957 3-phosphoglycerate N/F N/F N/F N/F 6990367 7284324 22219858 23475795 19723357 35251233 36637031 64642642 88970587 28681005 22131212 44433272 45233139 109216635 112910268 32680272 28043663 55467071 65726270 154950567 147017341 50086192 112675623 50174741 53815808 47078992 48843597 52384036 16586184 2144906 2972411 3-ureidopropionate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 5-Hydroxyindole-3-Acetate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 6-phosphogluconate N/F N/F N/F N/F 40741 28307 143594 313232 165686 616358 673529 1010486 1434537 303071 231466 502075 493518 1095422 1050409 62812 23592 316777 257592 847816 909166 658601 1361507 599764 629266 546131 512432 634577 174507 N/F N/F acetoacetate N/F N/F N/F N/F N/F N/F N/F 2592721 2610527 5598494 4266919 10017756 9818019 3660505 2953119 4648280 4027053 6438474 4341257 3995343 2910836 3481667 1738284 4985628 5492736 5678867 11386763 4225670 3639791 4223878 3441446 4552455 1137497 N/F N/F Acetyl CoA N/F N/F N/F N/F N/F N/F N/F 6411694 6649276 11764790 12350450 21252147 23786963 6334313 5945495 10894307 11433899 24512902 19499874 2207142 1853766 4073354 5101971 4996258 4085700 3072216 7866736 1929734 1442083 778218 600857 708846 1382739 763347 710191 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 N/F N/F N/F N/F N/F acetylaspartate N/F N/F N/F N/F N/F N/F N/F N/F N/F 156489 N/F N/F N/F N/F N/F N/F N/F N/F N/F 186968 76496 743710 N/F N/F N/F N/F 6197079 N/F N/F N/F N/F N/F N/F N/F N/F acetylcarnitine N/F N/F N/F N/F 1152826291 1178001786 2421223217 1308692694 1479922895 2712379641 2728674309 4995181429 5217130570 1363359186 1328624508 2308449603 2403976932 4911118001 3713280300 1044211130 1031108735 1779270696 2112662640 5027864917 5068388321 3254888360 7081408070 3196177602 3180422611 3174310624 2486521027 3270703789 1057165259 356807236 371670820 acetylglutamate N/F N/F N/F N/F 1856176 1479181 2769062 3314181 3298104 4141615 5260895 7885249 8147771 3179722 2821291 4680984 5505937 6659500 6765496 3784680 3548891 4707005 4323591 7158950 7782684 4828067 9091237 6010390 5364446 5343336 4780473 4761417 1931198 552536 688578 acetylglycine N/F N/F N/F N/F 1020190 952380 2511003 735965 586559 1674107 925111 2358312 2167030 1706215 1497172 1367575 1510224 3216520 2247797 N/F N/F N/F N/F 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 N/F 33332 N/F N/F 12452 60533 213115 165593 N/F N/F 19993 89208 300219 207744 25079 39941 16036 113437 252200 307946 73979 216166 141836 97585 118555 46679 118314 N/F N/F N/F acetylserine N/F N/F N/F N/F 8794184 6797487 18702856 3295921 4488097 8894494 8873612 20203612 20061203 5823211 5045268 11957301 11683842 33386858 25034709 2172438 2069253 4347965 5167669 12476486 12948633 8525967 15836045 9091339 8758815 8338448 7299429 8444440 3942219 1279865 1484804 adenine N/F N/F N/F N/F 9249866 5436109 16887382 47347376 47095704 97101391 114950770 160746695 256942226 94982458 97671267 78017580 176056323 172646794 110063313 184068563 137212832 325228438 187503370 436156305 438346721 159434697 258478809 144760159 166583691 169471122 164480301 204387771 41322385 10566255 8418720 adenosine N/F N/F N/F N/F 155312596 103597085 307916849 140273605 52372759 97452154 316582262 210574326 500844070 149902240 33649686 58752983 243627298 3110416 2603800 300702726 162675148 337165809 170276540 1000390880 1179135818 457920147 959315156 394016003 355240324 339295655 307737676 350476720 79140890 21523940 25815375 ADP N/F N/F N/F N/F 11456846 9659541 26304076 220703677 296824165 277281716 335668480 687477788 722736453 218636708 296800603 462122758 378713839 797035927 735326809 53177833 53279332 112072738 114182913 256076567 264975235 197520355 406528874 201416456 202610342 194473212 194694807 203719128 75673306 13274030 12754388 ADP-ribose N/F N/F N/F N/F 163121 97720 291016 568670 555566 36273 1125065 2286519 2212274 1287372 1660507 2345609 2793815 2837304 2720790 679331 436906 870475 770140 1839663 2057122 1027522 2191873 1335879 1468115 1344815 1317626 1614353 430246 138621 108852 AICAR N/F N/F N/F N/F 1738959 1504419 3125175 1530844 1466843 2813528 2963247 6085345 6209645 1455122 1427176 2799329 2822213 6789909 6391237 1320460 1357753 2598015 2719223 6067447 6230855 3262037 7375187 3386214 3319071 3281429 3186990 3366931 1314087 406496 468257 alanine N/F N/F N/F N/F 122900611 114718717 186067080 130476797 134114662 193607028 202008678 316837808 336158472 125684635 119758961 180373076 181744682 352370396 344142172 126280254 126024572 174118360 193007374 320071641 331138162 234052807 484562402 221020772 207216188 199305620 192933710 207121184 91946194 46041451 49225367 alanine-13C3-15N N/F N/F N/F N/F 1983182 1601736 1637580 5103717 4909770 4794422 4333683 3045138 4031235 1465722 1490082 1154548 1545764 965116 780802 1573601 1615589 1247723 1533215 973612 769499 2253045 5643399 1888478 1821752 2174225 2026965 2094845 894650 470430 539045 allantoin N/F N/F N/F N/F 15141852 13604387 25151523 4341478 5732161 10072661 8994061 18022688 17574884 4877202 6264607 12552148 11046419 17859476 17792168 4610247 4349743 7690358 8854036 20093883 20926254 10782673 20843944 11883833 11462551 12930366 11257320 10703962 6271779 2797792 2634222 Alpha-Ketoglutarate N/F N/F N/F N/F 151591177 133449993 188435904 45510138 59733539 55581122 60507181 113882991 144292547 105673634 107039378 143023514 126442745 251972992 231983257 105421455 136602269 195247537 191107616 252513290 248498023 156407100 264733993 152391965 155376105 149262603 148923595 158824262 80873749 57302230 46264200 Alpha-Lipoic 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 N/F N/F N/F N/F N/F AMP N/F N/F N/F N/F 15682975 16862937 28687519 16588963 24759606 39127208 47952229 108499023 110289956 15821968 21525977 46276925 39143793 172559574 142490030 12677852 13940107 35231469 34632267 112585732 118719265 47310231 102639059 45773825 47399719 46424936 43468206 47915722 18787966 6164876 6464136 anserine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F arginine N/F N/F N/F N/F 1046410135 1140868584 1764080108 1157008262 881809769 1599851671 1782325768 2499503045 2784074416 1264218312 921252987 1408241615 1551495927 2741203916 2710260812 1289433334 1088694627 1604165849 2087157666 3119355996 3152141093 2360792310 4555700723 2316892986 2149572201 1791488853 1845366592 2022616805 856040911 298491083 475167227 "arginine-13C6,15N4" N/F N/F N/F N/F 265626094 306426862 247720985 725499671 528446779 478509820 559474068 307972780 353964112 303164232 213087246 162972705 185626373 140545470 137738523 306292844 262365093 185071088 245832383 155391844 149570842 342528866 654910706 343544271 304310546 258513961 271646885 298282515 167209161 110776398 175514351 argininosuccinate N/F N/F N/F N/F 12419973 11974295 18358820 15067926 14922944 26959516 24121239 50666246 57934742 14773685 14873330 27310455 24849417 54563292 55576229 13099209 13344953 26839605 25250050 54170194 56170320 30717552 68496244 29853950 28490695 29995125 29933866 30193942 11360027 1833156 3145841 ascorbate N/F 21073951 N/F N/F N/F N/F 971329143 37415613869 37311121539 37139852971 37127055499 34627137516 35137390826 44029701520 45039775825 42314137775 41488951826 41529449805 41514400910 43480363956 45326905687 41739187192 43685427094 43581490316 43248935888 36768335693 72980042626 38317229655 37947126954 37926247701 37530871406 37268531315 18460587635 8236661785 8791213545 asparagine N/F N/F N/F N/F 276889997 162361443 470044550 204975746 191798597 345096484 535897923 820627774 767331020 224152944 362465573 559281219 517488810 874799984 785285156 363329755 279007553 385293050 424326581 945837639 830214704 575359821 1142097467 538623512 532250473 489675887 467402183 482479237 128356404 25711676 27695522 aspartate N/F N/F N/F N/F N/F N/F 686274 116401 156549 251083 160015 230050 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 386620 N/F N/F 127366 N/F N/F N/F N/F 96090 127892 N/F aspartate-13C6-15N4 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F asymmetric dimethylarginine (ADMA) N/F N/F N/F N/F 36349175 30017829 54549635 26276600 27877723 47585592 46112562 98174103 97141619 25968790 27638505 50661167 48793336 98221632 94456299 25108058 24076825 49400077 45649056 105133830 109230573 57485855 131619138 55346844 54498834 57586508 57237614 55949373 23028225 8302554 8447293 ATP N/F N/F N/F N/F 4481168 4821866 20917635 111878065 13500835 251020083 218291507 187589091 206914654 108949943 23032381 59472649 126516336 202217478 194158824 230635645 169505520 211833578 388479353 508677378 379329900 309354351 617960617 338599126 156978372 211283512 224481097 287191019 90218752 20025209 24105952 beta-alanine N/F N/F N/F N/F 134643300 75433523 248064098 108467852 103040901 184405908 307255276 475726171 454273861 93250625 155056301 283742783 275024963 541767277 495075044 153754703 125147325 201095623 197866635 621171815 494346558 340831674 788102139 281141780 286940420 264155341 259952872 274220391 60065484 12180843 13283195 betaine N/F N/F N/F N/F 843402909 860748544 1572710246 914249218 1023007602 1729022672 1794191520 2888718473 3121434933 992537769 979687536 1604238867 1644461555 2973622761 2210100455 471763547 466724326 846331125 1015147413 2401077276 2369025803 1686078815 3280064389 1654470650 1661867266 1619152424 1283575745 1660997864 497058091 156826012 166223964 biotin N/F N/F N/F N/F 17267319 16288873 40939439 42940666 45040926 84522191 88733707 154136899 160424982 20795764 19517941 38928734 41327867 103926965 86743581 33721451 34452225 53471426 67660293 139827955 136844015 86273729 206918132 91579414 88497622 82558919 65751025 86545840 21539583 4956792 5228714 Butyrylcarnitine N/F N/F N/F N/F 229909985 236718270 542689088 253911456 289582966 601636158 614050333 1209352750 1051788741 309976071 287533402 520169429 563592875 1237887766 958008805 300939717 302093219 491796287 606022349 1356498381 1388884520 697508476 1734878815 723417913 731168498 696612911 560519443 710315494 157316772 41359250 45524589 C5 Carnitines N/F N/F N/F N/F 596781234 638726771 1330043117 672446845 790982341 1471322846 1475298608 2752575213 2784638576 801286601 799208237 1371750420 1420866985 2840371976 2191457475 755607030 752232260 1176621258 1418492918 2900744839 2955668619 1664811217 3949901106 1715503292 1726690141 1681572973 1340803194 1706336681 434505888 118703624 124799413 cAMP N/F N/F N/F N/F 543954 509995 1222101 592040 482818 1406422 1462266 2922751 3220446 507937 521180 1094096 1094260 3319391 2772642 265364 355491 999545 1154544 3228294 3167083 2030219 3976345 1838886 1821059 1721462 1496907 1900357 387875 N/F N/F Carbamoyl Aspartate N/F N/F N/F N/F 491723746 453695445 677266550 32961335 33362336 59644430 63540429 138596299 143176735 50459849 52464652 95298735 87336436 195122071 203081117 81014302 83723968 159810024 157280820 292745959 304034344 97796620 202640071 105595214 102868872 104596574 102310362 98246779 81571574 106491213 107131737 carnitine 33996 357349 N/F N/F 1920601426 1860138177 3298870005 1805338977 1916761883 3310831580 3383197076 5311009520 5520141201 2046874464 1929176215 3238804168 3223802268 5572905652 4799784460 1998509459 1961463827 2769562900 3429337442 5427524866 5355057466 3757911531 7474777138 3886784380 3845072428 3556396879 3048871610 3723535678 1370615264 462218885 477863063 carnosine N/F N/F N/F N/F 14401493 15057210 26780505 16609925 15582358 21979448 24539284 32898488 29418716 18472159 17099602 25684432 27317971 31009045 28647298 18181332 16362135 22086426 23266779 31924686 34285721 28970785 37106871 28847650 26120199 28899160 25697017 25329667 11209663 1098312 2640538 CDP N/F N/F N/F N/F 469422 336437 947020 3667074 4970038 6801282 7798411 14463923 15823109 3962971 4392814 7826243 7377259 21033200 20241128 3258877 3035906 6662437 6662861 17436477 15623461 8017514 19714119 7873279 8043844 7817079 7785297 8317665 2669703 730062 719045 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 N/F N/F N/F N/F N/F choline 533996 N/F N/F N/F 840577244 695946345 1526481101 759054512 808682637 1579891586 1567444315 2934345559 3082188190 803338968 798380822 1556310053 1500992703 2825321828 2779557536 804065395 778992083 1393985347 1466366991 2938888074 2976542914 1917501101 3780783243 1853321342 1797544335 1802123014 1619593925 1835800694 608143875 189188631 193110187 cis-aconitate N/F N/F N/F N/F 44991965 38678489 82546881 46035313 56401161 91483039 69329309 157335471 167510421 69339524 87466077 117197031 108297491 171716022 205635456 57851334 64931330 106944987 99864738 192461799 181973554 114480394 184605692 111489541 108371830 109500729 112773235 111182328 48201815 16560950 19698272 citrate N/F N/F N/F N/F 1342185253 1476546845 2479533031 1890328852 1511792160 2573097541 2500811772 3424726874 3714995101 1816657872 1477348313 2226669036 2372203327 3637428241 3612629060 1520897617 1329523909 1818085765 2216099941 3261382063 3181598479 2438757310 3630608363 2577356207 2648052946 2290486290 2412638079 2620016189 1455600983 251021724 378053545 citrulline N/F N/F N/F N/F 32897852 33368156 61984294 66064656 59605354 94525676 102067966 159454149 158803594 69773362 62256995 100417607 101221697 148207387 138246230 69427256 57063246 81166506 103672728 160114284 162902551 121877470 229468901 121413940 112813787 106532046 95431084 107794047 31271543 6491174 10351304 CMP N/F N/F N/F N/F 1734902 1603576 2598246 1309762 1353104 2894079 3331570 6744938 6563469 1280244 1303926 2803413 2705342 8484119 7369007 904588 1121320 2723575 2546168 6872809 7733087 3246958 7852405 3456562 3607322 3447970 3569684 3509175 1491465 467122 497309 CoA-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 N/F N/F N/F 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 716715 N/F 752119 N/F N/F N/F N/F N/F N/F N/F N/F creatine 220843 4510786 119922 N/F 7862328730 7646847710 13402501563 8615377191 8511499547 13287482130 13743231418 18013428003 21441436688 8267287124 7713050561 10888774815 12113172905 23508953637 17187302241 8321973076 8281513251 12012986181 11594218094 20785621706 21247834069 14134129664 25445986688 13181664678 14137163525 12630880357 13337314854 14597709445 6426802307 3247581836 3531640123 creatinine N/F N/F N/F N/F 200208881 173632834 322606130 56146183 70478516 141180956 143276975 292684010 278772965 64622760 65993999 122013324 126923203 308679280 246426985 83677036 88517785 149195573 188065149 433448262 402210031 204647716 521874713 200707564 216104615 209550731 170190826 225440855 41819862 10452578 10587842 CTP N/F N/F N/F N/F 273004 268988 1027146 8266782 5258476 15102129 15601939 19443027 25418690 8779532 6449293 11369206 12649884 27005405 25513068 8376865 6795346 9621117 15276762 25484933 17782941 14029158 34588531 15605926 15961054 10957211 11449003 14652008 3950143 949623 902727 cystathionine N/F N/F N/F N/F 56221995 45479038 94082832 45603230 40831133 64593331 66297027 104147189 103180541 44043150 43115083 61310018 62628969 138413447 133081599 50162742 46290889 67338342 64556803 102820763 104080202 72066909 123006620 70689491 69077508 72670082 71012789 70087764 37128077 9509136 11894136 cysteic_acid N/F N/F N/F N/F 846342 1745800 127700 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F cysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 1866909 1515854 5304309 N/F 53337 N/F N/F N/F N/F 53516 160592 248367 64511 495346 300201 N/F N/F N/F N/F N/F 65687 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 2068456 1796291 3268029 2272444 1783136 2383088 3006388 545575 2239208 2012371 1877969 2721124 2006094 1092856 1245715 288514 319483 N/F N/F N/F N/F 210649 1043496 N/F 126166 N/F N/F N/F N/F N/F N/F cytidine N/F N/F N/F N/F 1802208 1319386 4038340 3622097 2359217 4964423 14347474 13792200 19898602 2502016 1616528 3751175 5482027 28397629 12281639 3987587 2687187 7438749 5695401 21480644 28329923 10996658 26179161 10994330 10460097 10477919 9152567 10672692 2709763 584852 661682 cytosine N/F N/F N/F N/F N/F N/F N/F 932644 1388330 2151958 833555 3551957 3633684 1079153 1750782 1943698 2079361 1675447 1576957 2589615 2050754 3865749 2264983 5359708 4663449 1777729 3375296 1587739 2182889 2496439 2376743 3254882 1032394 N/F 301451 dATP N/F N/F N/F N/F N/F N/F 553335 4824492 618697 8453195 7778353 9576056 10601188 4096971 1705178 3999922 5572369 6644612 6867637 5424251 4419673 6405466 10631517 15492564 12469777 8789709 20050395 9641179 10578494 6700496 6726025 8359398 2419674 540963 639075 dCytidine N/F N/F N/F N/F 820388 872697 1651018 1273410 1398796 2990763 2166017 4603002 4208828 1333323 1135272 2027992 2073540 3488635 2733367 101813 96967 564652 625867 2301672 2487568 2011298 2858449 1928153 1900898 2112026 1621069 2298433 867370 221232 236879 dihydrofolate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dihydroorotate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dimethylglicine N/F N/F N/F N/F N/F 1308288 2425651 1462042 N/F 2543353 2071175 3756662 4132462 1340519 1235732 1594530 1833561 3988018 3014948 N/F 3158564 1764533 3984570 5771213 6456344 2766217 7733873 2428791 2978386 2100303 2245334 2671461 N/F N/F N/F dTMP N/F N/F N/F N/F 3395295 3168134 10650263 1281592 1010220 2220370 5955298 8328529 8908281 2324035 2508643 6025476 6154610 27264432 16591077 3446302 2287656 4302131 4922012 17986878 16619152 6803824 12600155 5662669 6287695 5039352 4985651 6224221 1670201 233291 278404 dTTP N/F N/F N/F N/F 125461 49032 1082228 2999680 698935 9154077 8865844 16116235 17716400 2699503 1658853 4509454 5461253 15264332 13926304 3970153 2739423 4528550 10082744 21994121 15825000 10825439 28005489 11389563 11426235 6632325 7451286 9838601 1719881 230509 300436 dUMP N/F N/F N/F N/F 1241862 1045300 1935654 731038 655853 1455689 1496940 3268819 3302731 810701 616762 1284944 1311204 3585783 3154309 549154 705218 1288723 1378061 3247292 3287361 1859949 3888479 1843060 1780470 1716959 1729728 1774057 630162 179147 164449 erythrose_4-phosphate N/F N/F N/F N/F 337002 194202 723078 131951 76271 403859 481922 1303608 1191387 83570 146382 303061 462924 926931 882216 N/F N/F N/F N/F N/F 765569 288010 530796 278491 423258 57695 398336 129095 95117 N/F N/F F6P_G1P N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F FAD N/F N/F N/F N/F 82637 38498 457639 962163 1434967 3014998 2409273 5307471 6068039 1180602 1071702 2397215 3221416 5609797 5752420 1020641 1317496 2420121 1471272 5303154 5999200 392232 2787118 1147123 3606258 2440418 2570194 2492422 590986 151699 56752 folate N/F N/F N/F N/F 156061 155950 184376 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F folic_acid N/F N/F N/F N/F N/F N/F 41188 N/F 26940 N/F 99987 81906 232938 38221 N/F 52151 29020 269424 231492 49760 20017 37692 44318 289712 152865 148029 348333 167649 117948 80309 43685 107200 N/F N/F N/F formyl_methionine N/F N/F N/F N/F 4109312 4603423 12651201 3492388 4883170 10719606 9736114 24573258 14205304 5342998 5641253 11874419 12296362 32301346 23850948 379377 173621 960845 1213688 3452861 3473382 3318649 5694065 2716947 3177705 3070088 2450058 2950233 985816 312190 356073 "Fructose 1,6-bisphosphate" N/F N/F N/F N/F 370113 261750 1204446 5154223 4177487 9281625 8313190 15742364 19276294 5313495 6613050 9809045 10210067 19217379 20878036 5569450 6087511 11235582 10385155 26172690 23065814 10023479 23079742 10289638 9895370 9669891 9282774 10173168 3636905 1021873 1006455 fumarate N/F N/F N/F N/F 84398164 73719318 116020314 55550584 57079418 86260683 94282763 173090728 175781881 56792566 60375207 94167665 97342742 187791222 176455716 52341793 54982593 84055505 95045479 170301179 168811500 107223031 192064822 107146042 108435910 105412499 104741221 108317605 51378475 27146993 24282495 gamma-aminobutyric_acid N/F N/F N/F N/F 167770143 103184374 316395437 167341632 173760949 283006626 444078245 748425455 677862580 153071634 219834632 388340291 373532324 690464655 597972075 223928934 188182937 274757088 323292994 784949720 706078720 489462932 1073067883 463681025 463362267 420443267 361534900 406393310 82331666 10378049 12785945 gamma-glutamyl-alanine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GAR N/F N/F N/F N/F 743251 640646 1258617 519807 522746 1038951 1021530 1951333 2264741 583089 557691 974404 1061137 2308104 2028204 518055 478296 951864 1029089 2155222 2084329 1153896 2615212 1193307 1127387 1163319 1132293 1238458 405320 102028 117179 GDP N/F N/F N/F N/F 765240 609292 1867032 11078921 17781332 15255931 18242734 24018293 23227521 10322100 13847645 21036989 18200850 23054237 22859817 6889053 6569645 13067209 13222926 31845428 28797835 19874408 46409974 19755401 20541816 18473982 18447338 19900460 6606490 1463841 1543906 glucose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Glucose 6-phosphate N/F N/F N/F N/F 5741063 5502880 9053926 3911304 4416144 10192557 6511737 18451005 18592341 4149777 5179763 9737094 8299302 16274487 19641656 3143538 3838469 7887985 9021854 21106947 19918805 10908298 22865510 10175266 10309739 9783017 10064308 10492263 4306924 784096 781403 glutamate N/F N/F N/F N/F 794095 1047316 3005177 N/F N/F N/F N/F N/F 417031 247174 233692 878588 1020107 2206027 2643133 N/F N/F N/F N/F N/F 2377677 N/F N/F N/F 218198 N/F 388986 N/F N/F N/F N/F "glutamate-13C5,15N" N/F N/F N/F N/F N/F N/F N/F N/F 8368270 N/F N/F N/F N/F N/F N/F N/F N/F 2381857 1987392 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 5136549 N/F N/F N/F N/F glutamine N/F N/F N/F N/F 1059137265 639492861 1690404800 755964287 762349503 1220295953 1941526832 3046769157 2607532434 757967669 1143464444 1916410747 1772425687 2701816164 2570549814 1257628767 1002772858 1321879012 1652354755 4116306832 3034063215 2081337868 4645166005 1977368384 2031699525 1770634270 1561043386 1858062541 439551802 102267492 121090679 glyceraldehyde_3-phosphate N/F N/F N/F N/F 18217046 13597352 34589601 22969796 18443841 37008686 38972706 63722625 68103124 22348380 19530326 33170183 34283732 71492233 64276278 22683272 21622082 33486213 38368287 67676363 65180433 38794403 67439238 42233419 42272492 36496835 39011174 41137649 19675776 1961776 2928774 glycerate N/F N/F N/F N/F 8934203 11128171 19453880 57983710 56786513 88919967 87764209 102085135 105622056 42581542 37294769 53509521 46388085 72831182 61656918 92533934 91880910 81960325 96041366 125931054 123431573 66457790 184293503 72360673 71764543 70632929 62159994 72752708 23877188 7045263 7407646 Glycerol 3-Phosphate N/F N/F N/F N/F 8428027 7545887 15370224 8928460 8627561 21257186 18615506 53640198 55419589 8951831 9744498 21288781 20141686 51263412 57826311 8712972 8211025 17639270 18752646 49551584 48118447 25000337 53482902 27031902 26250718 24675711 24755244 26298727 10578318 3205170 3253676 Glycerophosphocholine 11968 N/F 11020 N/F 250179172 229065158 513159047 257414980 263672281 541010257 472180975 890222527 961010898 254949072 250135558 479906948 462237704 914046797 945334596 250875596 246975206 443935245 535464773 1143323255 1014759133 580525397 1350341827 586533151 575498897 530755511 495469412 583283783 149792425 41140249 45084348 glycine N/F N/F N/F N/F 47133591 31293923 77701760 34978152 34187165 61561971 78733624 144666225 135232581 36931252 53958323 89966823 80165270 147546982 138810629 52343247 43106712 63174270 68040035 157045886 142968734 90929605 205245428 85709220 83463415 79885611 78230926 78547356 23373313 6270864 6413768 glycine_13C2-15N N/F N/F N/F N/F 840932 674467 433478 1346367 1428898 1106376 1278707 632507 795263 381656 702963 495704 324949 N/F N/F 433885 763504 N/F 284759 N/F N/F 525203 1460888 275513 436580 281889 543694 283088 175853 38879 112816 GMP N/F N/F N/F N/F 3912601 3363713 6755444 4086812 5282248 8190067 7987584 24680961 26783740 4518536 5558616 11057901 9137276 46804896 44628372 3383456 3776586 8427672 8751616 19784713 20798620 5766779 12229710 5606238 5751070 5546087 5757956 5771136 2328185 1154531 1245759 GSH 806043 542810 N/F 135450 1638575744 1517032686 2888747234 2469759929 3300258921 3263374071 3702403256 4752734163 3588160555 4822001192 4939672953 5648897504 5361726717 6913531729 6600313135 1430425 512626 458689 608521 N/F N/F 2877379 2020316 2218101 2247801 3024447 1129612 2512734 2473966 2116563 1251166 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 N/F N/F N/F N/F N/F GSH_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 37815 N/F 139964 127182 158041 113492 N/F 104060 N/F N/F N/F N/F 137993 N/F N/F N/F 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 N/F N/F N/F N/F N/F GSSG N/F N/F N/F N/F 19108280 19364729 16699690 389046544 224677197 685487071 534148450 1184850780 1605615454 76128180 77559026 223664402 234882149 517905642 501099744 116810466 61447996 87615930 95735232 121050492 181741681 328289612 875247293 296080980 265201888 238767931 219099007 209810606 102036604 27350692 27429716 GTP N/F N/F N/F N/F 122650 203268 679039 7642379 3592236 17919239 19032306 19395185 26418829 10089661 7209739 12365442 14307902 27729862 22052511 11022014 8990879 12424181 19802182 37902288 23258556 17594300 49244833 18397695 19780851 12979247 14684032 18560085 4329508 852564 852386 guanidinoacetate N/F N/F N/F N/F 274400 335302 506755 2783971 2993432 9104114 8135124 18101348 37781499 3603672 5482810 12638614 9206068 24418043 18779235 9226744 4242553 20396121 10974269 40613969 36167525 10033182 13162770 12573570 12542884 14152404 14399626 16682863 2648981 292598 228703 guanine N/F N/F N/F N/F 5130168 3417021 10309831 9136046 7254857 9558721 24810715 15548283 45007832 11472266 10135940 11360051 16891251 59153726 24712906 31757193 17139410 32672987 19161236 61059985 68792243 23608197 56820840 26588409 27613827 26406106 23798197 28593849 8427837 1964999 2022150 guanosine N/F N/F N/F N/F 5594527 3568239 13367643 5793536 2102044 3145428 14919275 8333560 28658593 5479801 2065801 3914740 9153994 29849210 14882880 13715824 8468098 10256336 8040650 35735565 34989935 16330894 46735656 14444017 15414352 13846886 11797829 14820516 3555109 843677 1086309 histidine N/F N/F N/F N/F 234639660 237267619 410200543 318770071 290226856 427178359 499354501 692100304 693937515 293926693 263001921 420713426 450354269 696371332 630552015 288309688 253517708 342453937 413606055 710699299 648822901 507407768 850316274 516946980 505174886 452472292 434541057 480431830 165586035 53593319 78598897 histidine-13C6-15N3 N/F N/F N/F N/F 78474297 82222518 67611698 138019830 117693649 87793268 105326089 56491602 57020919 94420183 84578754 63817689 66357150 39960328 36539107 92709221 79785832 54725068 65550198 44706736 39729809 74672200 106952257 76180124 70469948 66589459 61620379 65927010 37772914 22813352 36021690 homocitrulline N/F N/F N/F N/F 1207022 792673 2305749 1152274 511994 1838299 2570225 5001257 4408849 1021518 1153275 2485182 2364871 6028795 4140092 1734132 1105499 1629185 2540864 5606069 4162683 2669961 6647079 2907007 3266626 2581974 2291385 3281725 470132 N/F N/F homocysteine N/F N/F N/F N/F N/F N/F 51125 N/F N/F 26493 N/F 153290 156296 N/F N/F N/F N/F 213110 190061 N/F N/F 37234 125691 280571 290696 97359 131462 139136 118395 52495 47581 49549 N/F N/F N/F hydroxyproline_gammaALA N/F N/F N/F N/F 124894559 119382559 222854599 74923094 70841748 147668398 150581814 321104514 342733063 77964252 76298409 148885241 141480744 348841299 364684022 86836602 82824184 165264413 167937131 390111295 388224735 186169232 552104641 203485018 188679450 188409751 191106096 187330633 73197580 22237762 25530937 hypotaurine N/F N/F N/F N/F 71866912 54953045 146014497 74344341 65694373 123845172 137576080 297357504 309073688 71952636 72207649 146600218 138678108 342768347 325963760 67077557 39191319 82767697 83215804 247015534 232459980 152206366 417012073 157449832 149600088 140471947 144984195 147638893 45177828 10932290 12425771 hypoxanthine N/F N/F N/F N/F 7707583 5155337 23190870 19685392 10200744 9758223 98515741 42535236 84126199 11439779 5721711 17390886 22934546 159386444 50102062 28183030 8271666 16732648 6499697 46620179 93059914 45970289 71810646 41275706 39923472 39864018 34076015 40405732 14705478 4246326 4779785 IMP N/F N/F N/F N/F 40365467 30900898 74079500 41212243 43375290 99338620 96513956 221560730 200691487 39716513 46363529 93771904 88202988 259304998 217620222 37032976 41509750 95303862 96521584 221494783 237404713 114049216 259963619 111755649 120157513 113065592 109634042 118724589 39396623 10669487 11271343 indolelactate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F inosine N/F N/F N/F N/F 15313956 11389055 39267446 14860420 4786969 7122069 56040032 18479335 58018576 12464478 4013518 11900090 15061506 137336228 55409022 8635924 4199033 8809655 4062985 27595193 25041053 19599706 36527718 19895047 20043825 20847722 17700607 21876746 8793311 2623041 2603903 isoleucine N/F N/F N/F N/F 87333523 68060700 181462733 89151323 92518557 196375332 188718902 484569046 469076942 80789138 86224453 182119306 187049710 507091851 383500181 402340937 240234453 375633144 481329901 950890509 934938029 654988382 1412514942 541610542 548034681 494960624 424727393 528312373 139762332 34731544 32414198 Isoleucine-13C6-15N N/F N/F N/F N/F 45757308 40263133 44084918 94470858 90551908 87577718 87055415 78326428 78696002 32096416 35040596 32215994 34642935 29633156 25671672 77232356 77031019 61228842 73315330 56258209 48520946 114465387 227769421 106791202 98647421 99841320 87923811 103299080 43117618 20835548 21952090 Itaconic 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 N/F N/F N/F N/F N/F Kynurenic 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 N/F N/F N/F N/F N/F kynurenine N/F N/F N/F N/F 1572366 1181163 3968269 2752651 2462334 5015833 5656275 10289612 12367022 1945150 1589617 3529359 3655843 9208930 8063191 3480349 3566583 6646216 6487727 15283482 13933006 9383018 18967673 8863050 9235330 9130941 7337259 9559526 2934613 857810 842727 lactic_acid 2908845 2878729 3802170 3319077 508061568 429124784 934344554 461710072 503023658 938212859 997460430 1910758548 1950206284 514132212 558786250 1004461464 943155915 2125341679 1875917445 552657354 508966959 777897454 936085802 2037204752 1945703723 1175325342 2600474668 1218043307 1174965211 1167958546 970813367 1202481134 401382037 110275335 108016155 leucine N/F N/F N/F N/F 97258631 88059743 206700099 102232103 107908603 230265459 234038689 523081771 561432291 104277346 100803507 203103869 190643433 537249644 510028180 163602013 157829056 266163340 322042973 764237801 741112590 382033038 1010479205 398556393 359110021 392443507 251515564 365177590 94256939 21950259 25431144 leucine-13C6-15N N/F N/F N/F N/F 43529842 41484697 47235814 96473993 102962316 99523672 97777723 83271984 85362148 37210446 35146153 32628951 31548465 33193420 29717667 51963945 60351195 42088835 43392671 40837278 47041222 68413947 166805043 69140860 69689126 64420878 53464011 68146787 24802068 14574531 14943009 lysine N/F N/F N/F N/F 35449202 39044691 74933162 46149444 32966359 65152045 78703356 135361017 143350000 44107043 30082835 58257366 63329250 146417186 143381708 73071228 57941143 96662841 138539794 249304944 267560342 152543354 325841457 164388825 146356445 130195642 128339955 134217517 38176295 6927895 15522324 lysine-13C6-15N2 N/F N/F N/F N/F 24247297 27625581 26991058 91834138 64734884 65873186 75182759 55546217 56882974 33199519 23699997 22228313 24301080 22301057 22534921 52890117 47292002 36872028 53809518 38151786 41596291 70578878 150078393 75429494 66264299 60314937 58658619 61966848 23559131 8791841 18586413 malate N/F N/F N/F N/F 708441499 631560596 913083830 519256676 560787079 825503899 785833408 1522706996 1496691916 528277097 600651637 887954877 863592922 1495771584 1578317872 460902597 479776035 770292493 820576254 1516784109 1439656349 947987935 1620143682 950319891 964181744 937091847 934638197 937225768 505064843 280966128 295007865 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 N/F N/F N/F N/F N/F methionine N/F N/F N/F N/F 49493040 41898898 99292846 48593264 45421088 94060413 103267539 222942359 240821886 50036750 48190807 96139098 96580980 239547369 225700470 147699903 150655429 242801182 275526093 549661433 544309808 263725032 666052208 253120563 238077269 227751673 203230664 231787754 57625780 13355191 14916114 Methionine sulfoxide N/F N/F N/F N/F N/F 5797291 7344234 8374914 2298493 19104548 18881183 30846846 29669795 4000612 N/F 4539599 5862999 19871864 17463833 4293324 N/F 2973491 9852267 20204651 16521153 9004636 41222534 14364174 14388583 12617623 7011134 11521751 N/F N/F N/F methionine-13C5-15N N/F N/F N/F N/F 41533487 37544339 44082030 89760835 80150450 82172768 90641196 77471259 85701117 33855667 32400905 31518447 32810881 32318576 28991520 102415960 107798640 80832527 91261282 74084700 72984670 106858794 267788568 102363332 95434778 90938352 81762386 92873686 30765191 13297518 15386918 methylthioadenosine N/F N/F N/F N/F 25732789 21805341 50159098 14862208 15611756 34049838 33955226 87860624 85941045 19302612 22026303 44470719 44051522 109523518 87706278 23993668 21233249 37930583 37555440 119828633 115794023 64807562 123954153 52431951 52432718 50878272 45870437 53317936 16414515 4662150 4812711 myo-inositol N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N2-acetyllysine N/F N/F N/F N/F 383065 457345 666654 320876 267373 701403 713284 1042540 1396095 339199 319165 484173 607730 1462292 953922 606983 459771 645617 1052191 1372224 1159402 679441 2368334 815789 773385 696006 565780 807597 282782 N/F N/F N-acetylcysteine N/F N/F N/F N/F 622574 517855 1715563 228996 529328 1231327 1020731 3292281 2347693 1029537 1111369 2137474 1971405 8189408 4966735 N/F N/F N/F N/F N/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 55867 78974 66319 N/F N/F N/F N/F N/F N/F N/F 103194 108356 N/F N/F N/F N/F 168323 187585 N/F N/F N/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 N/F N/F N/F 60233 217121 N/F 95482 131381 265122 311115 80186 56192 47478 65666 334212 332242 488194 311364 761123 878484 1534806 1430415 695816 1655897 685090 621092 500879 482779 489040 N/F N/F N/F N-acetylmethionine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 60533 213115 165593 N/F N/F N/F 103207 300219 207744 N/F 39941 N/F 113437 252200 307946 73979 216166 141836 97585 118555 46679 120485 N/F N/F N/F N-acetylornithine N/F N/F N/F N/F N/F 204493 305695 N/F N/F N/F 203855 N/F N/F N/F N/F N/F N/F 533704 N/F N/F N/F 210426 N/F N/F N/F N/F N/F 269029 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F NAD+ N/F 37680 N/F N/F 372684153 333422520 720969139 491706273 428375423 918552001 864881154 1613174868 1688335901 509337748 438056932 800819818 813342534 1688522057 1558700410 478739450 444535847 754754245 865362899 1543382717 1503129969 902006706 1964780387 952255160 894174839 848276458 840502831 931593775 331933382 102762357 104077556 NADH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1065964 N/F 5179658 5243433 619416 N/F 543509 845748 1028910 973773 844010 186434 N/F N/F NADP N/F N/F N/F N/F 1861877 1418784 4101820 22906254 19906605 39178032 42416272 80511840 88714405 21346628 20424031 38496948 35164777 89174520 82652777 22212241 19118817 37025921 38111464 88158143 88574897 41773949 99967705 43491696 45247292 39371839 42831719 43072338 15585500 4220489 4034791 NADPH N/F N/F N/F N/F N/F N/F N/F 203924 N/F 903840 102632 192343 N/F 117769 N/F 347441 183315 195242 199959 278478 1980068 2936356 3335349 131820 270024 N/F N/F 299581 346755 350268 218172 247243 151670 N/F N/F niacinamide N/F N/F N/F N/F 53900334 35036824 82269506 58264255 48981194 58774926 135087882 194373068 211233972 39348465 26338837 45728132 65296003 249188756 91738659 54697265 32701856 63158711 46590013 151437717 176373063 111914273 279190761 95928539 95862453 91264847 88700018 93804296 27041893 7341553 8005722 Nicotinic 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 494929 1053781 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F O-phosphoethanolamine N/F N/F N/F N/F 70314249 56289035 116272970 50441329 47910438 96200261 93752948 200265563 204246786 48284239 49139827 89299232 90598859 210920668 214049248 44715961 44273023 84832402 89753165 198593507 202535684 106764813 243887963 105018188 110278007 109200021 105821523 109704973 41190399 14150785 13786471 ornithine N/F N/F N/F N/F 27136489 30090803 48538267 19966709 18908837 26751769 25772717 40684104 46881207 20116072 16583296 26467740 24557261 45288000 46724922 23102385 18100393 29326124 31122548 51712411 54477346 36543155 61428028 35496493 31674611 34021977 33031096 33755238 16647297 4449291 8892981 orotate N/F N/F N/F N/F 112308302 122950195 249304579 158730726 163997623 312416927 342484309 552735246 596072743 202221901 168885276 279305383 310880115 613578042 481579860 132932800 124277375 190901897 249712286 468438315 474883894 311137041 590969081 353470529 358172721 296692769 244125077 339951073 119399368 43233293 45793681 palmitate N/F N/F N/F N/F 12318734 47591934 52610860 37622327 58373576 74294623 72609088 78551523 86892062 97054288 81014591 82170013 75948769 93961906 73091770 63342701 83953299 64179100 74565305 79658253 107261796 74362044 149052611 67116953 71694313 65971429 56551254 68120412 25508330 8605859 8173674 p-aminobenzoate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Pantothenate N/F N/F N/F N/F 734646139 720952538 1577554080 1501303238 1709733968 2741054861 2867667046 4604155832 4680352925 872675392 824242449 1511000633 1629071954 3364044487 2695050064 2002288643 2033822968 2586178549 3397245481 5464078008 5453467690 3394122981 7863172183 3534659107 3553621400 3360818602 2491403302 3349535081 896360283 212247577 239397524 Phenylacetyl glutamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F phenylalanine N/F N/F N/F N/F 92241875 82501868 191588577 64046699 72823955 148241094 148998036 344836903 351150012 89714617 89531836 175071249 169962361 430668165 369419836 71837779 73359791 138763642 155437801 393256965 394036176 181428056 469087389 186546068 187329757 189263971 163265941 192656322 55118862 16706036 17353235 phenylalanine-13C9-15N N/F N/F N/F N/F 105832378 93451039 110084520 246420808 253854626 252921149 247470314 217575982 221631516 82780409 84182861 78686823 79083336 78367412 68640548 110053698 113375891 90805424 101428040 87197734 82390205 144774551 365142272 144759876 142067132 137119995 119723552 141543331 51906329 26268081 27971011 phosphocholine N/F 813043 N/F N/F 8557916198 7925412346 15905987458 15227934558 15543769013 21991632282 22124511604 32883045201 33834046715 16463022769 16060307754 22170173872 22367237918 34143531447 31719314095 16393427451 16180945670 20998977787 22949093578 34066989755 34960323635 26566322806 46616461873 25708807672 24601273147 23813905051 22345566258 24695038394 8888506207 2402839641 2835275958 phosphocreatine N/F 204662 N/F N/F 546322600 491398898 701440229 1016538813 1030708897 2111037290 1408475531 3023057855 3159530357 1065687394 1145215714 1880839860 1862817832 65435998 289261227 834742036 937363875 1560166533 1693761409 3104836528 2806166731 1798582961 3793494803 1765313414 1748949797 1742490315 1675254410 1764838830 672249984 205950124 211979165 phosphoenolpyruvate N/F N/F N/F N/F 3880424 8150812 11991107 17044284 15015260 40924216 37171424 39387715 46797721 30744748 22990352 27364927 48277956 47479793 52611433 32974485 26304679 49311501 51214044 94728284 109954920 52959848 104740149 56159753 52133567 47169789 47156794 50001578 17009687 1447106 2971436 phosphoethanolamine N/F N/F N/F N/F 90993944 71288848 163859300 71974639 64076350 135485966 134709681 264258454 278687817 68425233 67450463 122459737 126917044 305805471 299347833 68322303 65354866 122870676 124196223 250811033 251879639 146966959 326240073 144089812 145417673 144822357 144009515 146123313 58137972 17999466 18682199 phosphoserine N/F N/F N/F N/F 1230292 990950 2285045 1108308 1034309 1690107 1582496 3778330 4091914 910210 1158054 1854934 1696849 3436746 3903558 974541 954376 1616584 1644216 3964769 3751148 1751447 4324656 1972975 2284781 1868572 1894363 1999260 687487 N/F N/F 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 529716 685880 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Pipecolate N/F N/F N/F N/F 2680834 2842399 5997453 2215636 2896525 5525335 5868624 11262171 13475259 2896352 2481244 3425538 5080332 10305266 9992586 5231679 4278563 7474093 9357890 19824257 19397914 6305140 25445209 7370459 6806052 7636497 6666778 8064636 1931212 718729 712867 Piridoxine N/F N/F N/F N/F 22887534 21937707 45887341 16776983 19583825 39163556 37217734 90542599 58286133 24128232 24841210 47252998 46461938 98401170 84862872 21087189 20318107 30799527 39110721 93363160 88953954 54221962 103180784 50626200 50618264 48716047 40515589 50530246 14167387 4274257 4371153 proline N/F N/F N/F N/F 1227699320 1031969647 2565225533 973362880 1016786230 2136772721 2146624135 4822917775 5070991355 1010853179 1008940959 2032688878 2063480441 5134135450 4539119353 1208077634 1168576819 2075973094 2397152166 5404371005 5238528712 2747019793 7520314235 2787411215 2744835882 2580314765 2364439096 2699652138 697106026 175095636 174372459 proline-13C5-15N N/F N/F N/F N/F 74267856 65943835 76724261 130873727 127187806 129152197 133156613 110646878 117117048 50426048 49039068 45609509 47868162 43548533 38688093 60196143 60346555 46771496 56506943 46036493 43622707 75540922 191502433 80209568 79741926 72494302 67752286 75750795 28401409 13898352 15365643 propionylcarnitine N/F N/F N/F N/F 256852387 267539912 569905527 288414226 340726381 658207430 663640626 1288401456 1319965019 352925779 338888821 594148321 633669271 1347096795 1055523044 401187857 400527614 643792792 796095026 1621777344 1632900075 805874557 2275034306 837273335 868302901 818456651 641220751 843285940 190119575 52296906 56122608 PRPP N/F N/F N/F N/F N/F N/F N/F 193511 237576 813355 474621 691189 1113726 324760 494879 638062 647313 797342 1359785 1431773 908200 1707353 1477746 3794870 2676048 835159 1688639 662824 1054088 798863 869425 1150178 235209 N/F N/F pseudouridine N/F N/F N/F N/F 11396532 10185672 23179985 3588621 4100501 8275962 8327373 18757963 17992076 7828542 7925445 13753616 12776057 32544855 25953858 1787664 2057083 3736657 3636966 9798480 9853772 7854772 13251807 7124552 7331407 7449385 6007292 7416424 4226561 2161386 2294802 Pyridoxal N/F N/F N/F N/F 2780626 2821734 3336476 1761677 1947891 3874923 3177597 9588921 5042473 1585064 1969723 3057143 3749830 7387988 7207602 3328979 3507462 5436040 6494905 15530047 14425934 10812584 18718872 9157777 8953922 8295695 7540315 8338184 2582239 380606 849052 pyruvate N/F N/F N/F N/F 36139700 19302116 74855891 1593570 2143384 3811185 4999203 5097692 15494723 25519207 23541922 37623220 27926943 96373803 64248126 34085267 26759581 39518573 42796219 61375536 75288118 23409361 53769677 25104805 23912451 23691183 24262713 26458386 10406334 4066817 2484924 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 N/F N/F N/F N/F N/F Ribose 1-phosphate N/F N/F N/F N/F 354224 365056 740906 602408 441686 698191 1358429 2404752 4072422 488330 365758 872729 1127907 4823190 3382726 608643 347207 755948 656810 2244720 2416587 1144683 2798117 1154363 1124960 1096377 1055860 1126614 369917 87096 116760 Ribose_Ribulose 5-phosphate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F saccharopine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F S-Adenosyl-L-Homocysteine N/F N/F N/F N/F 2634494 2071000 4940753 3739226 2970789 6699428 8981978 16246296 21275278 3149760 2135965 4347273 4945761 16136225 11417832 9388835 4648077 11562672 11696369 38113734 33168940 10497295 40852956 11843504 11525686 9360229 8808331 11098936 2604187 586093 672167 S-Adenosyl-L-methionine N/F N/F N/F N/F 314187292 467919703 872304580 412441869 430976089 712189668 641447872 1112406392 1003039788 393522280 468375804 765453331 719226081 1055015132 984635973 421429828 437830975 680958414 745717068 1171150042 1221489283 906801103 1341770230 840060027 845193162 864719890 803508270 841587355 335621010 94095880 117189647 sarcosine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Sedoheptulose-7-phosphate N/F N/F N/F N/F 3113443 2539036 5601993 2443850 2402840 5296007 4911462 9918177 10230189 2403503 2519622 4800006 4560313 10981450 10218096 2202951 2050631 3944298 4590538 9667549 10106169 5370107 12026711 5579971 5432137 5174615 5303937 5581148 2152000 431607 466441 serine N/F N/F N/F N/F 18335069 14975215 31416456 29033385 24887770 41706708 41738805 75603894 72473753 32358803 31820986 49771661 46296210 76182429 74956065 35349087 29446527 41695187 47292996 82657258 78892336 51434262 132444452 49820276 45715982 47011441 46204682 47052326 13443335 3346434 3816929 serine-13C3-15N N/F N/F N/F N/F 3333855 2765387 3113229 12151562 10834118 8044117 8786182 5975504 6479039 4727663 5219793 3508195 3478374 2619529 2051686 4887329 5085518 3142239 3798498 2111213 2220927 4807844 13208257 4559607 4497208 4554203 4199005 4839861 1686240 833444 870461 S-methylcysteine N/F N/F N/F N/F N/F N/F 51125 N/F N/F 26493 N/F 153290 156296 N/F N/F N/F N/F 202861 213893 N/F N/F N/F 125691 280571 290696 97359 131462 124925 117459 52986 45739 N/F N/F N/F N/F succinate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 32392001 N/F N/F N/F N/F N/F N/F N/F N/F taurine N/F 667072 N/F N/F 1404293615 1198837220 2198658334 665290927 650623476 1190791446 1253659740 2394678188 2461845533 698211774 784347674 1460087315 1375878217 2973341950 2963730254 738577539 698644191 1244863986 1283551003 3428830880 3031779672 1402803676 3138703356 1439460997 1465195924 1437763527 1367951902 1486998166 565805681 228629317 242969973 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 N/F N/F N/F N/F N/F threonine N/F N/F N/F N/F 40965756 31934538 64210437 38274453 35744266 71569189 70451572 133153693 147110185 35401948 35525502 67964901 68283935 142727626 144992082 37985303 37495160 72129562 74003039 156847180 155726711 92289767 244825206 86263899 79861574 83765809 81992003 85526702 27986218 9132901 8952543 threonine-13C4-15N N/F N/F N/F N/F 6662508 5310717 6143933 15583333 14744973 12846088 12940291 9885311 10420544 5405327 4854548 3998922 4642635 2562079 2592669 5549468 6379376 4674046 4853156 3736431 2719879 7240994 18737816 6506557 6451896 7039728 6359247 7030030 3082688 1894569 2182509 thymidine N/F N/F N/F N/F 325538 252315 879081 363767 169177 220115 900849 406063 1260702 384360 150324 303799 507272 1525681 695094 262317 142201 288688 112590 677739 830860 392460 907777 374710 394088 359714 359189 396790 184186 55587 60789 trans-urocanic 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 N/F N/F N/F N/F N/F trimethyllysine N/F N/F N/F N/F 363080 345763 790636 602408 441686 698191 1358429 2404752 4072422 488330 365758 872729 1127907 4823190 3382726 608643 340618 755948 656810 2244720 2416587 1144683 2798117 1154363 1124960 1096377 1055860 1126614 358992 87096 116760 tryptophan N/F N/F N/F N/F 37264389 32157731 75515584 40338637 35776022 79382099 87317786 182929830 198646152 36331056 34031861 68919588 70990334 190802191 168535816 89400709 90024236 151569972 176371258 387838599 380422165 227704975 485175370 229978001 216985914 207948649 178856246 217417287 56288648 11579110 13238336 tyrosine N/F N/F N/F N/F 100955474 88651077 187648808 93372055 84853980 183965446 190962796 361367506 390397069 95113831 86060757 162007138 165197186 410046375 375299824 115502917 107082651 182981881 221068125 416748362 403312989 221730700 575263911 242765271 230956699 205922805 204902061 226830903 74290688 22421570 23662198 tyrosine-13C9-15N N/F N/F N/F N/F 41980488 38797881 41417878 86882577 78512461 83226332 85184613 64932269 71363372 32797329 30157873 27471430 28693185 27939232 24807793 39476012 39049688 30878118 37886629 29105595 26780591 46862543 120742992 52350948 49231683 44344095 43134529 47633450 20626073 11842498 11958243 UDP N/F N/F N/F N/F 11055772 8322221 27689862 68864591 101117749 113155523 121434984 252202489 279648668 69357123 82008021 142412661 117225934 330679842 325181139 53276192 50524239 99055397 96418931 209366829 209703351 122324763 266923936 122437712 119373281 112785233 117512083 122314232 46153210 13247025 13011305 UDP-GlcNAc N/F N/F N/F N/F 32053990 25318061 68992894 109395120 102092623 196986113 198065671 392929736 399710090 108380999 103795603 180518182 191702015 419907173 403050705 112460800 104433011 196823292 194885700 387479991 398124648 220074171 464863715 216366958 232136321 217052138 205552851 224020781 87239591 27898666 30068822 UDP-hexose N/F N/F N/F N/F 5862294 4200567 26045956 39155256 25804780 87426234 83246615 153962042 171323840 42138853 29460251 67936989 76345792 191848851 191149865 52961872 42956792 83177541 109232505 210958404 194175082 105382165 191463281 111323275 111841162 90101287 92788093 107953280 33820114 5170952 5625843 UMP N/F N/F N/F N/F 13618551 14705968 23652264 10389831 10425409 23292258 25568796 53352035 52279114 9784294 10240400 21653586 19997773 67219902 56918845 6559297 7904915 18673554 20048597 50793677 56561535 27550713 58111946 27704510 26879768 26994405 26951474 27465983 11344781 3661386 4253879 uracil N/F N/F N/F N/F 864666 878351 3337921 840292 845871 764626 2181091 2251951 3678212 760178 999817 1576752 2098125 10253102 2140632 645202 N/F N/F 446009 2532533 3465593 2568156 2256777 2061732 1553288 2249456 951809 2405135 N/F N/F N/F uric acid N/F N/F N/F N/F 16606768 15340514 31364445 5722331 6525236 11236416 10821144 20082285 20846189 8104405 8356033 15350282 13880807 29573269 30591776 8260259 7835184 13022400 13474040 35236196 31489248 13679135 22789092 13122966 14649187 14437821 13428140 14643724 8255735 4851559 5063332 uridine N/F N/F N/F N/F 2532844 1833815 6137102 1973386 1280940 2504283 6159494 6331197 9965209 2691266 1540262 4079523 4433054 23209361 9743314 2014014 1146020 2921121 1737772 9142231 11065071 4066313 8991379 4206257 4021404 4040427 3956657 4203375 1798914 711463 654908 UTP N/F 4333 N/F N/F 932332 763680 4606675 40098469 16918018 67280110 77753907 79413972 93164482 42087821 24029211 44110912 55988861 112396567 87016339 43337075 33386601 47927134 86788271 119222481 84722002 75213656 173585638 78111680 69364125 52801934 55918848 72554529 18941676 4472293 4730319 valine N/F N/F N/F N/F 20278055 19012830 47009104 32298018 28673307 66126018 62596747 138226955 153961131 32902699 18655404 58910369 51026249 166124111 141016968 51018125 42366867 64026365 82295837 162987664 166252304 72668801 239089676 89105668 86236328 63940766 65968727 80683515 12543020 6082378 8202411 valine-13C5-15N N/F N/F N/F N/F 15221188 14134250 14935638 33981828 34083225 34243426 33498771 28916455 31623353 12403693 12811298 12130929 12276871 11453327 10765355 16477830 16205247 12997721 15276262 12971123 11908081 19046247 49662982 20080933 20136955 19006384 18007315 19374363 7514151 3723452 4256703 xanthine N/F N/F N/F N/F 2780400 2614325 4777289 379200 453429 883466 1112446 2192132 1951277 791878 785031 2731682 1331780 3044867 2518757 296379 244867 660979 683217 2099235 2193712 1530912 1827340 1352392 1305959 1314039 1201618 1387651 852729 298416 339579 xanthosine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1-methylnicotinamide "2,3-BPG" 2-aminoadipate 2-aminobutyric_acid 2-hydroxybutyric_acid 2-hydroxyglutarate 2-oxoadipate 2-oxobutyric_acid 3-hydroxybutyrate 3-methyl-2-oxobutyrate 3-methyl-2-oxopentanoic_acid 3-phosphoglycerate 3-ureidopropionate 5-Hydroxyindole-3-Acetate 6-phosphogluconate acetoacetate Acetyl CoA acetylalanine acetylaspartate acetylcarnitine acetylglutamate acetylglycine acetylmethionine acetylserine adenine adenosine ADP ADP-ribose AICAR alanine alanine-13C3-15N allantoin Alpha-Ketoglutarate Alpha-Lipoic Acid AMP anserine arginine "arginine-13C6,15N4" argininosuccinate ascorbate asparagine aspartate aspartate-13C6-15N4 asymmetric dimethylarginine (ADMA) ATP beta-alanine betaine biotin Butyrylcarnitine C5 Carnitines cAMP Carbamoyl Aspartate carnitine carnosine CDP CDP-choline choline cis-aconitate citrate citrulline CMP CoA-Ellmans Coenzyme A creatine creatinine CTP cystathionine cysteic_acid cysteine_13C3_15N1 cysteine cysteine-glycine cystine cytidine cytosine dATP dCytidine dihydrofolate dihydroorotate dihydroxyacetone_phosphate dimethylglicine dTMP dTTP dUMP erythrose_4-phosphate F6P_G1P FAD folate folic_acid formyl_methionine "Fructose 1,6-bisphosphate" fumarate gamma-aminobutyric_acid gamma-glutamyl-alanine GAR GDP glucose Glucose 6-phosphate glutamate "glutamate-13C5,15N" glutamine glyceraldehyde_3-phosphate glycerate Glycerol 3-Phosphate Glycerophosphocholine glycine glycine_13C2-15N GMP GSH GSH_13C2-15N-Ellmans GSH_Ellmans GSH-13C2_15N GSSG GTP guanidinoacetate guanine guanosine histidine histidine-13C6-15N3 homocitrulline homocysteine hydroxyproline_gammaALA hypotaurine hypoxanthine IMP indolelactate inosine isoleucine Isoleucine-13C6-15N Itaconic Acid Kynurenic Acid kynurenine lactic_acid leucine leucine-13C6-15N lysine lysine-13C6-15N2 malate mannose methionine Methionine sulfoxide methionine-13C5-15N methylthioadenosine myo-inositol N2-acetyllysine N-acetylcysteine N-acetylglutamate N-acetylglutamine N-acetylmethionine N-acetylornithine N-acetylphenylalanine NAD+ NADH NADP NADPH niacinamide Nicotinic Acid O-phosphoethanolamine ornithine orotate palmitate p-aminobenzoate Pantothenate Phenylacetyl glutamine phenylalanine phenylalanine-13C9-15N phosphocholine phosphocreatine phosphoenolpyruvate phosphoethanolamine phosphoserine Picolinate Pipecolate Piridoxine proline proline-13C5-15N propionylcarnitine PRPP pseudouridine Pyridoxal pyruvate Riboflavin Ribose 1-phosphate Ribose_Ribulose 5-phosphate saccharopine S-Adenosyl-L-Homocysteine S-Adenosyl-L-methionine sarcosine Sedoheptulose-7-phosphate serine serine-13C3-15N S-methylcysteine succinate taurine thiamine threonine threonine-13C4-15N thymidine trans-urocanic acid trimethyllysine tryptophan tyrosine tyrosine-13C9-15N UDP UDP-GlcNAc UDP-hexose UMP uracil uric acid uridine UTP valine valine-13C5-15N xanthine xanthosine METABOLITES_END #END