#METABOLOMICS WORKBENCH boryana_ptrva_20210421_171235_mwtab.txt DATATRACK_ID:2586 STUDY_ID:ST001764 ANALYSIS_ID:AN002871 PROJECT_ID:000000 VERSION 1 CREATED_ON May 4, 2021, 11:07 am #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 VI) PR:LAST_NAME Petrova #STUDY ST:STUDY_TITLE Application of the redox metabolite detection method for profiling redox state ST:STUDY_TITLE following pharmacologic perturbation with methotrexate ST:STUDY_SUMMARY This study aimed to test methods for detection of redox metabolites from ST:STUDY_SUMMARY mammalian cells upon metabolism perturbation by methotrexate. Three time points ST:STUDY_SUMMARY and three extraction conditions are explored 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=20200730_QEF1_HILIC_K562_MTX_blank_start; Other=- SUBJECT_SAMPLE_FACTORS - blank 2 Factor:- RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_blank_start2; Other=- SUBJECT_SAMPLE_FACTORS - K562_mock_1 Factor:buffer B RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP260; Other="isotopically labelled amino acids, aminopterin" SUBJECT_SAMPLE_FACTORS - K562_mock_2 Factor:buffer B RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP261; Other="isotopically labelled amino acids, aminopterin" SUBJECT_SAMPLE_FACTORS - K562_mock_3 Factor:buffer B RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP262; Other="isotopically labelled amino acids, aminopterin" SUBJECT_SAMPLE_FACTORS - K562_MTX_4h_1 Factor:buffer B RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP263; Other="isotopically labelled amino acids, aminopterin" SUBJECT_SAMPLE_FACTORS - K562_MTX_4h_2 Factor:buffer B RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP264; Other="isotopically labelled amino acids, aminopterin" SUBJECT_SAMPLE_FACTORS - K562_MTX_4h_3 Factor:buffer B RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP265; Other="isotopically labelled amino acids, aminopterin" SUBJECT_SAMPLE_FACTORS - K562_MTX_24h_1 Factor:buffer B RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP266; Other="isotopically labelled amino acids, aminopterin" SUBJECT_SAMPLE_FACTORS - K562_MTX_24h_2 Factor:buffer B RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP267; Other="isotopically labelled amino acids, aminopterin" SUBJECT_SAMPLE_FACTORS - K562_MTX_24h_3 Factor:buffer B RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP268; Other="isotopically labelled amino acids, aminopterin" SUBJECT_SAMPLE_FACTORS - K562_mock_1.1 Factor:buffer C RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP269; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_mock_2.1 Factor:buffer C RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP270; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_mock_3.1 Factor:buffer C RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP271; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_MTX_4h_1.1 Factor:buffer C RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP272; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_MTX_4h_2.1 Factor:buffer C RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP273; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_MTX_4h_3.1 Factor:buffer C RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP274; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_MTX_24h_1.1 Factor:buffer C RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP275; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_MTX_24h_2.1 Factor:buffer C RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP276; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_MTX_24h_3.1 Factor:buffer C RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP277; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_mock_1.2 Factor:buffer C_Ellmans RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP278; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_mock_2.2 Factor:buffer C_Ellmans RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP279; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_mock_3.2 Factor:buffer C_Ellmans RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP280; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_MTX_4h_1.2 Factor:buffer C_Ellmans RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP281; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_MTX_4h_2.2 Factor:buffer C_Ellmans RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP282; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_MTX_4h_3.2 Factor:buffer C_Ellmans RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP283; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_MTX_24h_1.2 Factor:buffer C_Ellmans RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP284; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_MTX_24h_2.2 Factor:buffer C_Ellmans RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP285; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - K562_MTX_24h_3.2 Factor:buffer C_Ellmans RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP286; Other="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - pooled sample Qca Factor:- RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP287_pool1x_a; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QCb Factor:- RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP287_pool1x_b; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QCc Factor:- RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP287_pool1x_c; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QCd Factor:- RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP287_pool1x_d; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample Qce Factor:- RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP287_pool1x_e; Other=- SUBJECT_SAMPLE_FACTORS - blank 3 Factor:- RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_blank_end; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution Factor:- RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP289_pool01x_b; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution Factor:- RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP288_pool03x_b; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QCf Factor:- RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP287_pool1x_f; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution a Factor:- RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP288_pool03x_a; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution b Factor:- RAW_FILE_NAME=20200730_QEF1_HILIC_K562_MTX_BP289_pool01x_a; 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,Methotrexate Treatment + 200uL Buffer B/C Ellmans: MTX 5uM 24 hours x TR:TREATMENT_SUMMARY 9, MTX 5uM 4hrs hours x 9, MTX 5uM 0 hours (mock) x 9 #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 K562_mock_1 K562_mock_2 K562_mock_3 K562_MTX_4h_1 K562_MTX_4h_2 K562_MTX_4h_3 K562_MTX_24h_1 K562_MTX_24h_2 K562_MTX_24h_3 K562_mock_1.1 K562_mock_2.1 K562_mock_3.1 K562_MTX_4h_1.1 K562_MTX_4h_2.1 K562_MTX_4h_3.1 K562_MTX_24h_1.1 K562_MTX_24h_2.1 K562_MTX_24h_3.1 K562_mock_1.2 K562_mock_2.2 K562_mock_3.2 K562_MTX_4h_1.2 K562_MTX_4h_2.2 K562_MTX_4h_3.2 K562_MTX_24h_1.2 K562_MTX_24h_2.2 K562_MTX_24h_3.2 pooled sample Qca pooled sample QCb pooled sample QCc pooled sample QCd pooled sample Qce blank 3 pooled sample QC 1/10 dilution pooled sample QC 1/3 dilution pooled sample QCf pooled sample QC 1/3 dilution a pooled sample QC 1/10 dilution b Factors Factor:- Factor:- Factor:buffer B Factor:buffer B Factor:buffer B Factor:buffer B Factor:buffer B Factor:buffer B Factor:buffer B Factor:buffer B Factor:buffer B Factor:buffer C Factor:buffer C Factor:buffer C Factor:buffer C Factor:buffer C Factor:buffer C Factor:buffer C Factor:buffer C Factor:buffer C Factor:buffer C_Ellmans Factor:buffer C_Ellmans Factor:buffer C_Ellmans Factor:buffer C_Ellmans Factor:buffer C_Ellmans Factor:buffer C_Ellmans Factor:buffer C_Ellmans Factor:buffer C_Ellmans Factor:buffer C_Ellmans Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "2,3-BPG" N/F N/F N/F 8418197 6634824 6515645 9782909 8390684 8425786 2930994 2539023 1443876 4773733 6655514 3838677 3973138 5070902 4886480 2940393 3110064 2877004 5046933 5502734 4127523 3539753 5014371 5756449 2828365 2434717 3119758 3108682 4202988 4381383 4356301 4016262 3880048 624592 882083 109423 152895 2-aminoadipate N/F N/F N/F 1157831 1629932 2353700 5408021 4367016 2928390 4408435 983816 1994755 19813167 18877051 16854331 25121035 19921929 21537176 23161237 23849431 23709801 35800228 36674405 41506271 37367403 36829106 34508077 46298255 43717041 48364620 24656543 30625756 23067586 22023456 25367589 20359626 12597180 13307889 6013856 4531008 2-aminobutyric_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 N/F N/F N/F N/F N/F 2-hydroxybutyric_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 N/F N/F N/F N/F N/F 2-hydroxyglutarate N/F N/F N/F 34249211 27362686 33208695 32129357 29402910 25015345 30835123 47273747 25485179 2560393392 2302844787 1930121506 2376827012 2091774840 2125513791 2589994076 2609888827 2459926360 2498523537 2287897120 2262929378 1457101304 1535869210 1668012826 2324524729 1970652209 1996486007 1801221712 1654370443 1632310331 1635861062 1547248533 1488387769 883562556 766687709 424924238 354057513 2-oxoadipate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2040134 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F 1243089 N/F N/F 2202975 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 3-hydroxybutyrate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1952565 2434264 3405998 2678869 3102874 N/F N/F N/F N/F 3-methyl-2-oxobutyrate N/F N/F N/F 1992144 2443365 2164200 2360625 1920763 1870501 2000648 1360134 1567133 3316158 2620406 3196755 3462678 2885109 2490523 2510050 3641336 3535682 2869418 4579082 4489663 3187884 3026588 2329437 4592244 4308915 4609782 2700004 2287449 2202775 2513700 2563901 2395554 1825966 1412843 1095951 776646 3-methyl-2-oxopentanoic_acid N/F N/F N/F 16949693 25478602 19099098 24606312 16594516 18970528 17736189 13776526 13624371 50126903 64597023 43205661 60821046 42098846 32221884 33573226 52695098 47788677 53965390 57253919 58889874 32771063 44286894 38784021 43529456 33751142 56098951 43450327 41261766 39790607 44675932 44548266 38746903 16525452 14511807 4846123 4277955 3-phosphoglycerate N/F N/F N/F 43659284 35707176 41676925 114309770 70185989 76593580 87760433 121670265 52761209 47503989 70015350 27778392 62940473 79625347 84970612 62073923 61761852 56069637 30522421 32221750 23469030 54108253 66370771 74112042 41184226 38939150 52651643 64999940 59242176 61646751 56359671 53193781 52797685 18360195 15141630 2824144 2586961 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 N/F N/F N/F N/F N/F 5-Hydroxyindole-3-Acetate N/F N/F N/F N/F 465168 N/F 423580 357508 130933 372544 68826 330555 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 900061 66048 435266 162910 75109 133912 763811 902710 92539 3162212 4322971 2818737 1673459 2189924 1953449 649383 631662 510841 2543561 2997160 1800330 1105552 1213585 1592250 172205 310248 319422 1461410 1526686 1485784 965956 1265181 1351680 N/F 296673 N/F 60868 acetoacetate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 881520 N/F 32287111 35841495 25768830 24081594 26863077 30050242 27919661 25226233 21805894 8037809 11318038 N/F N/F 6110904 6410065 6872448 11311125 8688865 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Acetyl CoA N/F N/F N/F 8952128 7896679 7162783 9905718 8320380 9010363 7640725 8181982 3539267 11644252 14418415 6670318 9710118 10571916 12005944 9329183 9039352 8898529 9248601 9907098 7470762 7982323 9674990 10264172 7377723 6431517 8302827 8648833 9042699 9335069 8812645 8111428 7533128 2496196 2362526 661946 627116 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 N/F N/F N/F N/F N/F acetylaspartate N/F N/F N/F 16372301 13070274 14406603 16967833 14404401 15464373 14328246 18762191 9821357 17418037 20980530 9742172 15335031 18532677 15725982 18543430 17216687 16756469 19452029 15904574 13880019 14485147 16597997 13784388 16130710 13866340 16856029 18519203 17397764 16022476 16051676 14025253 13149681 7406261 6308853 2465205 2616031 acetylcarnitine N/F N/F N/F 915096934 921478924 779774447 1254241851 1116179184 1143536236 1035430547 1232058848 595319771 954656044 1220984638 622109722 978353885 1187747576 1233601853 1145321565 1130409982 1026320962 860809295 874421517 703202977 858949374 1119424040 1193001163 1023846356 737859819 978501437 1055213474 1050594791 998109999 947320824 947380651 887351966 362286937 318168185 103927998 92306365 acetylglutamate N/F N/F N/F 2878877 2557123 2429371 2290569 1833372 2742081 1362418 1780738 841823 3127961 2842511 2255227 2639211 3163312 3496152 1831657 1735835 1754210 2215668 2824189 2017146 2932698 3108361 2695013 12768101 2170322 2836490 3180149 3374401 2858566 2860028 2568720 2376166 1195303 961309 382507 467543 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 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 561253 815274 461413 544498 686417 1051060 268862 265275 305417 366889 388277 171346 255292 409541 766415 403616 267193 314920 514288 870164 446890 N/F 500662 389862 360940 447800 247964 484034 374398 406434 461648 572805 277209 63089 149361 N/F 32689 acetylserine N/F N/F N/F 48607510 47712828 40210066 56024854 47614815 56448720 41193178 47850800 27866040 30357970 32864600 22955853 27197546 32582473 36191866 28825358 27222910 23588815 32141196 31079106 21150705 29549118 37130674 33050176 67359023 23040243 21841334 40295867 37933080 35677542 35006410 32150537 30899774 20291864 15515039 6846492 7786466 adenine N/F 912443 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 142010954 105155931 285582640 3733750 14254329 8917858 10946046 4627782 4325104 145711821 292955001 232696422 92159495 195749465 194236585 177528445 144399584 155597919 20589679 17575202 16981319 24417543 15271398 14416504 4192594 5531189 6061192 8443927 adenosine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 10327782 N/F N/F N/F N/F N/F N/F N/F N/F N/F 1159811 N/F N/F ADP N/F N/F N/F 2650863 3874477 2698338 4452923 3808592 3691691 22894805 23921206 3133033 27675829 32560223 27244396 16312591 27863183 23429455 20831979 12126406 17415560 35254430 33456077 27158741 20244150 24105503 27025180 21167907 16673552 21866321 21047353 19466891 19161961 19202668 16968385 16640316 7231953 5922571 2129969 1739711 ADP-ribose N/F N/F N/F N/F 22311 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F AICAR N/F N/F N/F 3732598 3639615 3120541 45667439 45749918 43112163 12820878 13793529 6679141 2777690 3376473 2283108 29231101 35740419 39634393 9467558 10076828 8259963 2599091 2976965 1981479 28089105 35817109 37135572 9280659 7936996 8112412 17067319 15792516 14791134 15685325 16403886 15542823 5937038 5748216 1909471 1743757 alanine N/F N/F N/F 526481088 486320017 440870811 576648816 519558031 552252185 518703897 597150740 385486190 511428367 596496847 320759898 521092610 575599135 564746850 717714279 638049653 573794112 477069105 439112162 368792342 477094922 514964510 521813402 627531144 433885388 550068271 589239421 550749256 516256051 521148258 498222168 441533888 242052682 222015504 74857832 69340878 alanine-13C3-15N N/F N/F N/F 2020747 1803617 2214985 1332941 1832705 1244086 1725964 1487459 954556 2488114 2928138 2703912 2783056 1943118 1833031 1723957 1729190 2543684 1977069 2559659 3135353 3235225 2433721 2300969 2484768 2647337 1544259 2738756 2221910 1501764 2466549 2006432 1967661 1282863 795739 271569 313537 allantoin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Alpha-Ketoglutarate N/F N/F N/F 26072310 23397201 24165099 28098999 19014989 25106458 8805634 11704829 25370727 32144403 N/F 39350042 74786313 23143909 42920502 32465923 73783071 63347338 61878558 53442212 N/F N/F N/F 22672280 N/F N/F N/F N/F N/F N/F N/F 26054954 N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F AMP N/F N/F N/F 303717 275944 231793 196119 467409 283020 3401843 2532422 97386 6748737 6407612 5673683 4839617 5467240 5538486 3954414 4744917 4172685 7926500 9322119 6304683 3561128 5662381 6147210 3743277 2748047 3202314 5667054 6110347 6059087 6787828 7449278 7136869 2311916 2563602 665656 708760 anserine N/F N/F N/F 432812 713655 557648 886953 648350 523663 718419 742912 443707 2157235 2629088 1409634 2595388 1996332 1598265 1712120 2594986 2192599 2085103 1921302 2019394 2093549 1802531 1794546 2039713 1561258 2649118 2563953 2336978 2468205 2138812 1817425 1622322 694064 621706 N/F N/F arginine 1488067 1888754 2002836 2291858185 2396210951 2635203831 3523127599 2788450612 2494413738 2854708812 3485245720 2964580464 3252398083 3788924533 2662104174 4081972775 3267594018 2914335398 3095291118 3927526505 3697932031 3200213216 2311132907 3140991259 3087497695 3163459159 3045408419 3130183743 2517229840 4003274544 3757253151 3280766254 3332858187 2770807056 2698752610 2854554309 2044546208 1566783194 939305708 768002258 "arginine-13C6,15N4" N/F N/F N/F 252958832 176703910 218374512 169811443 180041931 171023215 164816695 191779202 113291602 229988090 238667761 149797079 157898708 172925276 196675467 197609761 177062422 155080263 199056200 168887645 175953441 186872517 167859886 185949612 194853177 162909747 168991439 213016423 197523648 191819808 163674743 156936089 164019546 116960960 86442595 51297059 41704216 argininosuccinate N/F N/F N/F 59471796 46463084 42941726 55762947 41794308 45368181 55008882 56854952 31084933 57784956 59670670 39933523 44010012 47078752 47029341 61549043 62243784 58225069 60913426 57170178 36101363 33862519 42801713 48941882 48593056 48252734 53791430 63470761 51057725 51621111 46958124 47840456 52836640 26361529 21939258 7266895 5665701 ascorbate N/F N/F N/F 1783657 1785548 3568165 1918965 2440191 9662678 3897347 4498575 N/F 23171343179 24526175873 18827447252 21535113571 20767929592 21777037651 22386463367 22877684344 20587905049 29733264126 27972572910 26939821680 28620354904 26693012398 27325064803 29338984069 25877370277 27157394859 20192152468 18868131419 17773624077 17470067140 17903930683 16417085067 9845967561 8578994214 4962479448 4163298029 asparagine N/F N/F N/F 169479341 175983873 151004018 218544568 199936952 197347931 206952579 199605473 111104197 214258096 245777166 163555499 215954971 227860425 241679980 212775471 223057163 202518911 221724808 235670359 201780858 223894352 268779669 263299140 269685011 205177861 238961627 229685187 223634294 201746784 214531066 227127137 208952817 81440266 76307564 22940902 21532078 aspartate N/F N/F N/F 510617602 453199785 495053042 563913715 544448700 549961174 623042261 768653727 572839912 124341442 147047062 99710820 126024806 143741322 169894549 175560025 183457824 165016454 97388028 113838728 86022699 106983469 148611598 141434780 261736617 151380559 170701716 168188884 150633355 150555331 148500103 152102151 158989175 83984937 75220931 46949179 36215543 aspartate-13C6-15N4 N/F N/F N/F 22099143 18911812 23894435 17412353 18849847 16383604 14960935 18902923 14253029 4040713 4724311 3538472 3646413 3326752 3717161 3524472 3281484 3389496 2258055 4027024 3033988 3259046 3228015 3111152 3898758 3064703 3183311 4113160 3455920 4209940 3795039 3568657 4000666 2238391 2077618 1230179 866820 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 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 350483828 265986761 319823640 242459861 169172369 212036434 100992623 142187041 75235577 312549638 370562225 156131399 160311929 180589824 176812383 108623034 125884169 111836022 252589937 204253964 186798330 124171841 133287733 151935989 76695874 54558099 100971499 191910271 183680749 182431617 166479371 132805724 131614080 55467527 37614733 11681611 8800992 beta-alanine N/F N/F N/F 74758613 66208588 67063269 77720882 74818435 80728066 69162383 88001532 40858028 83047190 99274208 48436469 65106799 79232541 87137190 87586002 82090211 83883053 84018287 88675941 40186325 73114867 85150400 85367512 84534335 61751488 87206303 75354825 88164365 76306198 69687818 82146309 74405522 29633684 29631481 8158037 8448134 betaine N/F N/F N/F 717105927 787831594 653909812 1017879870 807118103 786681331 852702886 1056286761 636444624 900908135 1133530323 600425931 999766526 980883709 896081399 993674971 1104539960 1014493735 828522636 797202273 744081025 790602493 948532709 892754561 1066528408 674202223 1043270289 959760610 964724581 900075571 839997355 837126320 743926345 335155377 292007114 95523876 86368454 biotin N/F N/F N/F 89564102 75050197 81774153 106980663 85433988 83048229 90671067 121400931 63913319 117265106 127461088 59338958 106831791 120570305 112762000 132231934 137339904 122689390 98454002 98505898 85057951 84433458 114533662 119042157 106277367 95542387 124076760 141099698 136339092 135264472 133162657 129811136 119687132 58250785 45127468 16287441 10361671 Butyrylcarnitine N/F N/F N/F 154359646 156075148 132908867 176210960 157714199 153884949 121876363 144486046 70350809 181392121 219857879 105492326 150556803 176468664 189558848 134210155 138448710 123692629 131361144 123939917 92160272 104265227 126854842 139148871 96927524 68308688 105087980 137289162 135737839 123474858 122484224 120645751 112202217 49333946 41954904 15128271 13404778 C5 Carnitines N/F N/F N/F 893573517 876044766 695625228 874738093 757909791 779502638 634074486 689257713 346523708 1008793287 1197214104 557436202 725571042 854968187 938861133 681384579 698265344 606583821 901427688 921298931 614560587 638265789 796462857 865244648 629881559 439022030 635051126 827262989 828904185 746006935 748547389 756665092 661501331 284157991 253916352 79733695 67494199 cAMP N/F N/F N/F 1949125 2329784 1722533 2501974 2164638 2483675 2218792 2201611 858107 1913478 2337441 1469448 1710792 1841967 2231945 1637181 1823438 1630749 2096465 2918715 1921033 1504100 2511862 2527607 1778349 1824120 2325882 2124228 2023810 2093655 2159412 2436578 2219207 581583 570409 90526 87767 Carbamoyl Aspartate N/F N/F N/F 3339200 3256769 3017320 1451706 1487330 1298502 1003193 1460547 1549080 747136 761097 578853 N/F N/F N/F N/F N/F N/F 658188 441332 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 457471 N/F 461844 N/F 346055 291631 263934 carnitine N/F 214523 N/F 1841245084 1705661913 1535316708 2010506292 1837928823 1755973973 1815879886 2081806878 982608868 2132702026 2499016954 1196713286 1648360401 1969460795 2054602539 1964499656 2009138861 1783687578 1871367030 1853924095 1473067282 1504599407 1896942801 2023059506 1904452177 1361570665 1842576103 2014686489 2003110510 1866868528 1825813281 1821318484 1607273111 670316933 599450961 181201485 166192280 carnosine N/F N/F N/F 22198476 25687293 29435141 38637480 30323796 22622707 29826270 41746443 40690140 20617132 22540949 18953463 32092987 20820969 16508066 18764115 29866477 27741440 34722450 25751897 33183906 27242909 25743153 22356273 22053957 21902724 36714948 39335101 31645476 34930334 30557671 26723317 29848082 17972102 13365690 3578009 2810470 CDP N/F N/F N/F 3220859 3051843 2749705 4021429 3591082 3605250 3600675 3180515 1493121 2797231 3421276 2174747 2790774 3343131 3644990 2655275 2966043 2620684 2264553 2431041 2026356 2138830 3132088 3311399 2558326 1958380 2401519 2728879 2643004 2540382 3042263 2670771 2801206 860608 688103 135997 58289 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 N/F N/F N/F N/F N/F choline N/F N/F N/F 66877905 74506051 61081477 36114708 29348697 27577970 24017022 28634178 14921001 92821344 97474086 64226270 40832669 47308647 40728074 32150453 31664202 30789295 92824062 84317806 71930518 42729201 44479909 42928037 28617015 23427292 37837833 56663310 53990247 50818603 47438457 46812856 43266494 24292259 19835354 6817772 5217787 cis-aconitate N/F N/F N/F 47590288 33726732 42364301 50665972 42159115 42904037 45367528 54175876 31658691 65690141 63557275 46618127 54599738 51250692 53243502 66196979 67894759 60356783 41237966 39451432 30846563 35828918 36596659 38150270 38465053 35765257 47872227 51538118 49662418 43124319 39931617 41421946 37291203 18219465 25983489 2844059 6188673 citrate N/F N/F N/F 1169434557 923979581 1332452368 1582076680 1099249394 1116325197 1413105409 1614549963 1001881002 965039049 1053948229 677998458 843398366 913673899 893627721 1028908207 1053202501 928816168 887391469 720094908 636125009 668730315 715923471 806099837 795818126 669627674 856144781 1020227333 969616808 917579593 797382319 790156621 768053084 511885609 450661294 58884127 57347199 citrulline N/F N/F N/F 12076584 8129962 7943168 12645430 10165160 8181534 12020652 12917229 11480990 13493919 12928273 14339704 24001647 18066258 16162488 20925605 23506720 20626720 14366152 12133985 18284912 15112466 16215138 15124324 80905284 21191294 23089731 22012393 17830275 19474261 17763284 17051548 18987963 12308982 11379948 5522468 6017347 CMP N/F N/F N/F N/F N/F N/F N/F N/F N/F 508397 324152 N/F 207344 191418 180248 311156 343384 404053 752745 648683 673834 253641 276184 205619 173450 281779 412818 634700 513525 498800 329931 407164 331735 378943 358754 338965 142633 101473 25706 43785 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 N/F N/F N/F N/F N/F Coenzyme A N/F N/F N/F 3063328 5488128 3533920 5104802 3744010 3563466 2148179 2318675 1870127 4117040 2566146 2452993 1117665 3564939 3026624 2823129 2430014 1631415 N/F N/F N/F N/F N/F N/F N/F 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 250516 154885 22399434563 20686401558 19185429866 25750517496 23062972822 24359676750 22334687238 26565254183 17398347287 21856570028 24437721881 12878505613 22131672784 24005183600 24109355547 27069858144 27184026901 24976639706 19561320813 18338339820 15390510363 20053921505 21543019540 21763063707 23618590826 18015622505 24031662661 24651437934 23661519894 21713088435 21841421953 20796497621 18349919692 10568685884 9470977326 3432938672 3021090852 creatinine N/F 26683 N/F 280092315 338388869 295659848 429880392 333733494 302015194 309057858 381467009 266044459 396874956 518678466 326885130 572654669 427335455 367874839 338071651 417147027 402018858 274354545 265757263 286814372 252693716 309360539 293767016 295332596 211745002 320339793 364380972 361679489 354731370 341241067 354228165 317955358 127319478 116597460 34152939 34203639 CTP N/F N/F N/F 28252969 19655390 23231346 36266249 23760301 28986269 22182909 27744472 12564977 26344628 33175113 13547406 26370241 30555650 27972766 24442139 26764164 25239128 22527408 15936859 16759192 20763140 21597756 25965942 16676897 13139645 21937833 26527358 26097785 24957303 23197181 18419524 18133749 6664549 4663330 1525814 1052195 cystathionine N/F N/F N/F 92825993 89376987 67558196 133024308 115133418 119721774 106064706 100331914 50089442 93787891 94992736 67961687 113172532 121685204 136416048 121719706 129070562 113649772 101426571 108009716 66824419 77292272 116593769 131574843 107762919 95936732 106304676 113665853 110099164 112392215 95795872 108564252 108994529 46221167 43788637 17657177 16873857 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 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 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 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 166144 102643 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 5821488 3517603 12131073 7613426 4933529 3307180 10034086 18372317 12715407 47942542 48197253 61360669 89930961 46334798 24610054 42224850 74142094 79184313 11652021 7172075 15951833 22561738 12331790 7620834 7553491 7518911 27811074 29180172 21381663 17713631 14335980 12707423 12048110 14962340 9127299 3302781 2513007 cytidine N/F N/F N/F 182828 325578 127123 702302 623466 572765 1270714 1204764 888773 2101615 2467630 921563 1193104 1708157 1950426 2254397 2648202 2564157 528621 1501017 458808 9284026 6435090 4635824 2103839 2520497 3205379 1027426 2002289 718356 667884 1381749 871439 382590 499703 N/F N/F cytosine N/F N/F N/F 743318 927584 551172 726923 576931 1318835 1069429 997205 563490 2971533 5855495 7236147 7631299 11289083 14711492 10867619 9000047 10658450 11940839 19326435 17419063 13503188 21243396 24228946 29621177 22596773 26097690 7669724 14301449 14277570 13644770 15459020 18643399 3649580 4109157 N/F N/F dATP N/F N/F N/F 3567814 2537286 2901591 2272313 1589494 1499009 2135678 2751321 1363214 4340902 4516394 1987280 1811481 2019999 1918302 2650394 2518314 2530265 3651749 2857356 2637284 1433564 1742244 1817705 1591415 1300850 2434813 2544089 2790241 2724554 2232699 1973103 2141452 729048 477926 82760 101339 dCytidine N/F N/F N/F 6935994 7133944 4541027 7300921 6471752 8181761 6628787 6217433 3455005 5142886 5925311 2718800 5644134 4646261 7139775 3967759 2277119 3160154 2667796 3111265 3711907 3652138 3387429 4388423 19879049 3369141 3846162 4593055 4328261 4485659 3564362 4430095 5273389 2739005 2668580 678698 691750 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 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 N/F N/F N/F N/F N/F dihydroxyacetone_phosphate N/F N/F N/F 87019557 149068714 94319888 121406320 134417315 129381642 24521812 32992850 32917509 31191914 33844534 18428917 22109737 20050133 20113784 14268612 15575969 13637739 34205413 26929281 22749904 9007452 11851531 15161721 7433360 6026792 9041162 22653599 20171827 20569706 20270056 19113140 16742316 5758150 5189239 1197777 996034 dimethylglicine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dTMP N/F N/F N/F 754081 852556 645825 238701 228451 219066 43825 19630 10430 823723 1058351 392407 N/F N/F N/F N/F N/F N/F 556547 814020 394261 N/F N/F N/F N/F N/F N/F 179962 85300 189208 194057 175644 170196 N/F N/F N/F N/F dTTP N/F N/F N/F 10254239 6925112 8859782 5548416 3823268 4185426 775595 1111609 520033 8945936 9664921 3457185 2848169 3534803 3189288 789214 833329 696453 7279730 4819179 4263834 2420497 2391903 3000630 478875 539158 733487 4074086 3739634 3247506 2856134 2062460 2360494 855274 1056347 2639780 1716165 dUMP N/F N/F N/F 106441 138725 77974 56321186 50833628 53976662 206246671 202040862 106141089 N/F 49525 N/F 35688818 41298326 50357495 166917758 172702548 153413750 N/F N/F N/F 32324684 42908474 45906564 156065156 123865541 153602338 71271119 68888977 64756708 65917437 66969234 66572793 26665979 25019314 8072267 7070274 erythrose_4-phosphate N/F N/F N/F 937963 1101610 864971 982179 908793 745393 373267 312226 147299 N/F N/F 528597 N/F 452220 594705 N/F N/F 352285 N/F 503944 N/F N/F N/F N/F N/F N/F N/F N/F N/F 339005 305165 363662 256137 N/F N/F N/F N/F F6P_G1P N/F N/F N/F 8971025 10143922 9106389 10721555 10290156 9946554 10107896 9026426 4658799 6464901 8198295 5643333 4743502 5584983 6272265 5580855 5846549 5516077 5798827 6959852 5300000 3896835 5110315 5066208 5562057 4728209 5821945 6447838 5893714 5513186 6061518 5981499 5940389 2218860 1913771 585786 572859 FAD N/F N/F N/F 3779439 3919293 3102518 4142350 3418868 3305360 3917425 4090708 1781855 4246168 5079630 3056296 3034759 3702104 4168881 3550617 3601914 3211922 3307681 4112470 3124271 2591133 3795954 4195265 3037943 2593057 2957559 3794386 3825283 3305775 3436990 3506183 3236847 1223998 1056614 189835 177129 folate N/F N/F N/F 184258 314101 323638 528034 354531 236148 303927 342398 811665 57719 106223 136885 219947 73741 29507 59384 208995 140076 100700 76685 158316 89557 109963 72681 84407 56799 169504 114490 124340 115326 126607 161019 179598 70684 43746 77602 77125 folic_acid N/F N/F N/F 305943 598949 615910 1192088 659511 402880 669356 770438 873053 433626 845289 771981 1238789 651104 563267 495537 946376 963491 776517 525919 825520 728489 632040 604093 519239 516507 1178674 833238 831634 714153 700620 724796 757955 270711 211042 N/F N/F formyl_methionine N/F N/F N/F 4475360 4805637 3982693 6152253 4787258 4749625 3001510 3148431 2401173 7013378 8645997 3605988 5581493 6842296 6916485 6447854 6827899 5552900 N/F N/F N/F 919634 754727 1574686 918551 375256 762221 1371002 1837846 1107974 1556361 1206364 1217546 512030 472449 219228 90270 "Fructose 1,6-bisphosphate" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F fumarate N/F N/F N/F 66143728 51660144 55658305 44037975 35452073 39401557 33195735 43755436 20142814 48301813 58077271 25054132 22503477 47466690 35709916 24302864 32020451 26576386 37904197 43438246 39749539 25097077 28850509 29589446 24897034 19900060 25357686 45787725 36874961 33991216 40205174 26657762 27348964 15263492 13823801 10895013 8497011 gamma-aminobutyric_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 N/F N/F N/F N/F N/F gamma-glutamyl-alanine N/F N/F N/F 2949903 4311864 2803466 1806436 3428964 3207151 4019884 3325720 2828683 3913218 5107539 4321693 3190077 6326687 7107470 5368048 5447811 3337846 7249402 6675051 7997984 2154279 8080561 6721125 11295579 4850205 7528967 6134020 10700875 6059406 5265279 13665573 4756975 2753231 2591284 643399 544621 GAR N/F N/F N/F 382556 444933 226037 55697545 55002360 60112908 57361922 54423916 29717561 323587 371780 226840 33791074 39193360 47386628 38744282 40384917 35269223 303903 269131 155315 30211033 44604558 46216066 40791491 32838721 39454515 28035968 26200013 26629633 28352056 30060016 27774312 11226624 10834925 3680803 3213307 GDP N/F N/F N/F 456576 537532 425124 224303 215293 219446 1616301 1469932 219940 3389530 3705675 3417687 1201405 1927863 1312289 1748060 1812387 1782530 4235454 3374112 3871984 1416608 1854286 2089882 1957623 2204794 2256363 1999296 1655999 1685200 1672315 1553313 1636357 545619 475544 165015 136621 glucose N/F 22382 N/F 4968784 5449735 6296551 8300465 5909753 5230501 5523508 8450872 10379454 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 8411790 9356391 8750512 10647023 8725297 8555251 5200845 4574306 2995083 5211833 7459600 6594477 5740501 6292233 6931671 3464319 3266440 3360790 5517634 6410643 4973642 4062524 5157813 3896495 2932527 1810164 3441564 5048827 4958541 4464402 5073845 4733917 5480810 1699390 1836200 618213 602294 glutamate N/F N/F N/F 1155811362 1180274766 1066746540 1487155647 1439104173 1358804060 1458373683 1468267989 934630879 791775140 964873769 628185961 820852423 915825369 1112311970 915907596 947217199 838806911 694075976 814764382 573505687 708085688 977664519 998631076 932749067 794083693 815016858 940471917 878059836 848550704 961403011 878634451 909915939 405463057 376115543 199794308 176099988 "glutamate-13C5,15N" N/F N/F N/F 8263159 7850009 8346265 7291688 7880446 6125619 7413330 7423507 5339365 4730204 5387288 4119702 4664962 4436620 4644587 4112123 4107383 4021673 3634617 4702203 4358680 4274735 4624888 4605052 4597118 4631966 3998060 4964092 4783694 4642289 4945525 5283275 5066689 2005017 2098227 1076334 899430 glutamine N/F N/F N/F 2572891898 2375482637 2517672429 3235735522 2832426748 2788948175 2994568409 3222871877 2153374959 4602160579 5076199559 3427081682 4566797654 4698046496 4297864609 4610094194 4847060451 4452787459 4977625379 4625193220 4389543803 4866829463 5037387101 4885904216 4819526737 4124750632 5064811956 4566937447 4376195180 4012108508 3865637108 3958304773 3722278597 1969513463 1714797871 616905020 587245012 glyceraldehyde_3-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 N/F N/F N/F N/F N/F glycerate N/F N/F N/F 509816685 533154523 509245047 519725776 516608662 439533910 487316732 540495507 299698871 253952501 289490433 204828149 205291009 230510732 238707706 232250831 219480393 199941086 151393637 169431325 147841891 161085561 162637615 167269477 186683132 162693738 154064757 291471349 278782936 253275937 286902837 281320465 266796028 107550949 99782160 35581483 32689730 Glycerol 3-Phosphate N/F N/F N/F 2563965 2995008 1668175 3518620 4509501 3880657 2707807 1705345 823147 1888931 1730898 2172142 2440432 2000822 4436506 1437886 2292924 1661313 1857714 2199108 1209388 2302668 2317984 4050104 2290468 869051 2015833 920431 2255578 1676609 2454628 3492453 2540384 1011293 885469 292327 254975 Glycerophosphocholine 414974 328528 406589 4933838630 4374445261 4487906968 2603846975 2320273509 2307565575 1847887154 2097143442 1304072687 6588094794 6978025445 4743064798 3138971311 3386283219 3107392068 2486385356 2474534911 2462497896 6425202355 6033984034 5370803639 3239354690 3217416423 3245171411 2207097607 1875923764 2511134362 4101453514 3912783196 3715755117 3610451612 3359983938 3254838672 1982236186 1751635031 574067107 515812771 glycine N/F N/F N/F 8519295 9282171 6905775 12355995 11869926 12243453 8954361 8420193 4790144 10468572 11461703 7289347 11220153 11007703 13161302 8690640 8751415 7998402 8706600 8875729 6381602 7985210 12068536 11394199 20876927 6237307 8778597 9241282 9677493 10020350 11649210 9692018 10552800 3645297 3570581 1025299 968586 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 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 N/F N/F N/F N/F 100651 39974 N/F 540630 583932 209466 N/F N/F 46764 94678 189539 150200 347923 664481 322951 N/F 96327 48995 97118 88649 194688 150076 N/F 52122 110483 N/F 111759 35403 N/F 8384 N/F GSH N/F N/F N/F 3124449950 2912206202 2657736835 2965881979 2918622393 3813240402 1531248080 1960520504 1112372226 4485281960 4736481534 2452389306 3299604417 3539432512 3323783087 3842533796 4136419278 4014243239 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 8644922 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 178630 N/F N/F N/F N/F N/F 183546 119358 N/F 91537 528194 354135 875016 152122 85182 186395 66635 77338 GSH_Ellmans N/F N/F N/F N/F N/F N/F 965038 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 261141710 282269207 195575851 201724047 285078953 273627713 241675980 189677075 235945529 200014179 181561891 175697270 176984779 169510951 166343168 45962119 41164675 8669969 7527871 GSH-13C2_15N N/F N/F N/F 39772056 48704648 41944667 40527872 44207289 60078361 10172871 13488992 15098293 N/F 3757959 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 321405373 268255725 209697355 322286158 268835977 82952266 550579028 385500429 142606059 89445860 129192039 140606200 104157111 128271020 200255240 77616916 69163750 56326407 29414767 28360025 15232016 18365114 20217413 21401005 24036036 21482391 20844986 109118547 105251691 103403309 99523111 96045907 96778432 36062062 36111623 10340656 9976259 GTP N/F N/F N/F 31633458 19697647 25929017 9464001 5814522 7150281 5663986 7332014 3314073 28029414 33615493 12791771 7145418 7930299 7406357 6598139 7347272 6969316 24098095 15125853 17494421 5155736 5070218 6242932 3518468 3011275 5609218 12673073 13810911 13641884 11318127 8683156 8674113 3091256 2323420 742953 509359 guanidinoacetate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 753497 324401 1105842 791953 1352907 1117152 1507082 1039729 1075500 N/F 472560 404930 963279 1382087 1200594 2804181 1367193 1802840 851992 956194 1474853 1275951 1040647 1217088 N/F 455434 N/F 171848 guanine N/F N/F N/F 486194 393396 489705 N/F N/F N/F N/F N/F N/F 13362207 9744768 20229159 3145941 6746709 7821942 7649723 909252 5695467 22068497 38102625 32553442 6487403 11226591 11336513 17763482 11610037 12999704 11010727 13931340 15475259 18528559 19587291 18556090 4704850 5735205 1258416 1551783 guanosine N/F N/F N/F 124024 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F histidine N/F N/F N/F 656492548 657646549 652739678 930259882 739846926 772690531 809605202 888564328 739507639 810321201 827257546 687284122 1167244953 944149549 916350036 877913679 1066588520 964359714 885942092 740390110 853921574 883805041 883820567 834376409 2554759599 829741681 1033842698 1083480576 1044483629 1021345772 950641739 927425023 861420680 663383655 553739098 219605392 187632226 histidine-13C6-15N3 N/F N/F N/F 199125124 172450559 208444501 181890622 169533716 157767760 157177818 185066815 138438280 203573539 210278463 175357174 216790348 179328027 168990823 180763392 190515697 191832952 214624589 180814641 240157402 251163253 180934963 177342319 158377783 202953112 202569658 227147386 213795046 210805545 197421810 194251032 181953232 144308008 120374575 49074417 40342053 homocitrulline N/F N/F N/F 1254271 1782782 1423103 2746459 2010023 1365467 1931282 2155884 1682740 1332343 1252736 1083670 1617749 1405125 1975103 2208811 1654274 1771266 1698777 1683291 1594754 1694887 1982299 2110696 1928997 1510720 2209728 2317372 1996508 1412408 1861199 1766828 1889942 779921 475729 N/F N/F 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 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 80037250 81013887 71107537 103793104 90177286 94402252 91673758 94531011 59661614 60680675 75009466 47478974 65607364 70189025 77575488 64418239 69402805 63413347 56296206 66250491 49450731 52673270 70470349 70909790 63817632 50676227 66706637 69338870 66509091 63806276 69056033 67894615 65938924 23985475 22876813 7690657 6446066 hypotaurine N/F N/F N/F 71463427 90392432 62632774 85580734 83964789 95884213 57267190 44909626 32288452 141355534 169444017 112953525 123603215 129527227 143199644 131516528 132961022 124224817 145252050 142391576 127786091 118215298 127453366 126067391 112954785 110997798 106260906 104711581 99863784 92738682 96130609 100992958 94390913 34584611 35782295 8519228 8100565 hypoxanthine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 163437 5350832 4109014 4190004 3876678 2438332 11000115 2690040 283336 544208 3462895 2876397 3960770 1306902 3074632 2006875 126909065 5298546 2318355 8502173 8376524 6691586 7196651 7586241 6852835 2795336 2677353 N/F 607742 IMP N/F N/F N/F 2629942 2625651 1905174 2235478 2025022 1863029 1314404 1332776 624982 3032724 3476126 1800110 2314503 2287387 2442679 1430054 1554889 1246895 3257731 3055733 1998362 1494736 2201229 2405066 1438983 1429690 1325050 2156957 2065692 2276136 1913359 1961852 2204631 559377 641553 120389 N/F 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 N/F N/F N/F N/F N/F inosine N/F N/F N/F 1538156 993367 948944 N/F N/F 227230 N/F N/F N/F 1767999 1827951 383608 N/F 84104 313376 67788 N/F N/F 1414243 855549 738808 112474 272782 86942 964610 N/F N/F 760980 607259 723195 380937 427385 264815 54302 140834 N/F N/F isoleucine N/F N/F N/F 324803443 513971168 310438621 753158171 554777026 580925310 613606916 540874023 326749608 411733081 554603594 392515893 567285539 578893799 564258098 494856054 569903341 522959527 393258546 611869839 551943828 390201305 698893993 536341744 976355316 515598361 643081710 462680575 475940718 518849113 517711134 534428427 508980797 143753937 180333175 36154848 61025481 Isoleucine-13C6-15N N/F N/F N/F 60000664 43787762 52267513 48216410 52204373 38003485 66147372 59472946 26948746 53998698 72830432 58096925 56076389 63290843 63432932 57197003 52425291 53104371 54892601 83484632 84117316 52269663 77694834 59578934 79391833 75162837 65274593 54664200 57491625 62082265 63543466 65018821 61248480 19210144 23771218 5446805 8400878 Itaconic Acid N/F N/F N/F 10701724 7551306 10426284 13552274 11168440 8332922 7136732 17312765 7281222 1907686799 1705257491 1484774152 1759726541 1598290731 1543189812 1912959730 1990622241 1857384309 1895632666 1760236485 1546345569 1029655753 1178005365 1261683750 1779448064 1511217247 1529829404 1361008463 1218982382 1195360973 1186710231 1159155153 1109771541 642288320 563262990 285184075 277154010 Kynurenic Acid N/F N/F N/F 980257 1543120 1385831 1775389 1196597 1230317 1100098 1605759 1965655 1347168 1274552 1329025 2263846 1665993 967093 1170497 2042836 1682399 2045991 2129150 2170121 1676877 2183995 1653078 2341426 1193535 2825730 2239970 2430841 2505255 2189431 2239456 1352085 647861 N/F N/F N/F kynurenine N/F N/F N/F 3292273 4319944 3167957 6439066 4697735 5203985 4638187 4421601 2984831 4916700 5942537 3494158 5944933 5655107 5042789 4894954 5859072 5388953 7766471 8235483 8882606 6628117 7855118 7838098 9394192 7894136 11185416 6390267 6448714 6014891 6172150 6340550 5888187 1631211 1693111 347574 567557 lactatic_acid 1404024 2079550 1887420 806109387 1378169776 970769597 1860779364 1345041226 1320209858 1401209300 1273813270 1013696169 793387215 971876795 865087029 1317277776 982127984 1027280729 726898289 989258018 896940028 903037338 941614939 1050079135 985635867 1270860283 1052821386 3535292522 914458900 1130127173 1214820675 1175477608 1144009647 1206166239 1292397666 1263433297 480803640 509763661 156094194 151246345 leucine N/F N/F N/F 253877106 353914912 247369476 463387191 423883083 484389085 445190740 418335160 269868193 338424518 456474605 322908525 472554022 449442219 490467644 406043734 434201579 406792785 328807487 506148535 467526660 369669223 597251930 538478576 811000391 463892824 613684445 414881958 414698868 415884834 468065469 479404668 427651301 113734428 135735782 32873362 45611183 leucine-13C6-15N N/F N/F N/F 45041171 38770572 45737130 41993465 43961431 37839182 55421434 52104078 26855668 49090340 59342184 46986391 47333549 47328764 48877469 47482102 44400518 43981937 45587437 79438756 68349743 47836838 60772145 58068895 58465396 62058111 62488193 49698842 50162356 51745942 55513489 57116095 52673579 14946209 18496568 4939072 7517789 lysine N/F N/F N/F 46602694 51860886 61923386 98809018 67754033 63870709 87092451 94973237 80640007 95028360 105241081 73588817 135191596 100375375 82286862 97634138 138539651 127359645 83740793 51614476 82126145 80877811 81407244 75872898 259432260 77418547 142865572 127010057 99165446 108053292 90067275 75139279 88284197 44531763 32848386 18182992 13165267 lysine-13C6-15N2 N/F N/F N/F 32090566 21407403 28366306 25420142 24388475 22601631 23627048 26457030 14912894 37150377 38869659 21632470 27566582 28011925 25835372 29954656 29209037 26969751 30075881 22636059 25530998 26852439 23188125 26560436 25265039 24119693 29582960 35383431 27926848 29941039 25213402 20891702 25019789 12014658 8838907 4744954 3456754 malate N/F N/F N/F 474124141 364467494 389481028 327249831 283135433 297038559 234327571 296166856 164235447 340112116 375517557 194999468 172964032 213702889 235763608 195321753 201578334 169872740 334934262 316207095 210407424 179687846 213502778 238456713 193290044 144389349 180592071 264979154 248315155 251105437 235582432 193973696 205109193 133016060 110781795 79493404 65034378 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 N/F N/F N/F N/F N/F methionine N/F N/F N/F 172894092 243645327 158359382 308330230 267708468 301872917 232863358 184495809 153711576 248094552 310141069 258067246 339691789 326900156 321325118 299574615 351187778 322280881 264152099 396340847 368209232 242783692 406742543 343191626 482145016 333084431 422203789 279319318 291879783 308938559 321005458 338559699 294349827 84036168 104911437 23977254 37263903 Methionine sulfoxide N/F N/F N/F 128057504 204220499 159991165 305845539 253132213 121425663 574616642 731535769 248112020 121447768 183556563 119886142 179175226 188491366 163403699 127710987 169028753 134521841 91085785 94641060 104878421 71122202 127330658 125594297 350061686 94397076 130310150 221745787 224880014 233616221 219656371 245874765 197718877 40510981 39343030 6448156 7387088 methionine-13C5-15N N/F N/F N/F 74989890 88497576 66503798 81781278 84560616 88478582 62910721 50506617 36166495 81444846 101330125 88397271 87018486 87086617 90007744 84797823 83190126 79422495 85184730 140602582 131492929 83927549 111623976 95740665 111525462 112766828 105840338 82571987 86682832 91947034 96289796 101851765 87863570 24815798 30306468 6866424 10335295 methylthioadenosine N/F N/F N/F 153663889 207635022 129671738 274878555 260473742 306119133 165406921 142980671 103929225 169853140 217728099 141992418 278903876 243522120 268535148 139195827 169699629 153728598 155048403 252144761 175138070 158723485 261600718 234867599 135328738 124465503 164049968 171640693 169381306 177828619 192841143 201124930 184238797 76867612 76467333 27343257 27664747 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 N/F N/F N/F N/F N/F N2-acetyllysine N/F N/F N/F 3629012 3666793 3699702 5103310 4565747 4421198 4738054 5204978 2452582 6958642 8639707 4894364 8253919 8204669 8707490 8005862 8472815 7065389 5198331 5257923 5556876 7477996 8415859 7538151 23758563 5108630 8577793 8328702 7714806 6990880 7812286 7019433 7140779 3222227 2283051 N/F N/F 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/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 14700 2878877 2557123 2429371 2290569 1833372 2742081 1362418 1780738 841823 2996205 2616678 2188745 2577992 3030548 3392469 1780729 1735835 1666410 2215668 2824189 1873905 3298739 2949847 2332651 13541273 1974526 2430825 3173984 3212719 2667400 2961487 2477549 2384388 1001686 782927 382507 467543 N-acetylglutamine N/F N/F N/F 4812863 3564096 3803692 5744806 3917437 4733979 5839067 7478842 2721294 6024326 8724842 4040120 4437932 6423559 4707849 6816460 5172140 4400315 4489865 4798359 3059882 7928771 7327725 7089048 8924600 5164230 6532076 7631165 7680277 6150130 5070554 6923599 6075271 2820662 2142730 782417 918092 N-acetylmethionine N/F N/F N/F 561253 815274 461413 544498 686417 1051060 268862 265275 305417 366889 388277 171346 255292 409541 766415 403616 267193 314920 514288 870164 446890 N/F 500662 389862 360940 447800 283102 489158 374398 406434 466286 572805 277209 65212 149361 N/F 32689 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/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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F 303102493 295938277 253630486 318931886 292895646 288648548 145048414 137256135 70211783 339445369 395295069 241725256 278722768 326327470 335562540 156629697 156746441 137838363 294739403 313767550 244578248 238853531 319509316 331771454 148522511 118290693 138595770 263730209 245493451 224082701 236813029 250395782 225112982 86314109 82156338 22062570 21636339 NADH N/F N/F N/F 41694 345925 N/F 228953 385446 512279 10481138 14453881 N/F 3904026 1032683 104641 N/F 3646404 N/F N/F 603939 1024767 9447362 9404301 7792736 5474219 6902639 9836803 2358965 2305473 2563802 7412543 7045108 6306239 6257268 5595763 5024127 2579257 1782749 821729 618562 NADP N/F N/F N/F 13714088 13494628 12043408 14408424 10925332 11079883 9938283 11444096 5046404 15602960 19758422 10924909 11061150 11742629 14676569 9531423 9935795 9800117 7413850 6518098 4351110 5243443 5500783 5518384 5275444 4402816 6009511 13021690 12898268 11690995 11422956 11343569 11751250 3692549 3679017 861884 925772 NADPH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 493883 78627 194590 367370 1212765 63574 N/F 241451 231560 6471020 7098267 5929456 4221105 5515883 6678563 3166442 2922500 4170561 165820 119113 N/F 162220 131617 208512 N/F N/F 89709 N/F niacinamide N/F N/F N/F 159421464 262861855 138398401 255787742 192505869 271574800 167567165 136839786 118232527 164985173 253156144 126739371 213281248 193703812 215186691 119078697 143419598 149375147 110648962 167046140 146916653 105534009 151947217 113682640 121810643 97782747 152733395 138992155 150533660 168160911 178736185 187638208 168487345 50667045 64725931 13506831 25957589 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 N/F N/F N/F N/F N/F N/F N/F 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 9850561 10022560 7642121 11883755 11646164 10914460 12032737 10817182 4704504 8135467 10202598 6627637 7815631 9351702 11268732 9144727 8653543 8054885 7533576 8760609 5711528 7492787 10664596 10471143 10325589 8136695 8074429 8901234 8251559 8407732 9642253 9332387 9742733 3250509 3235404 1127793 1157493 ornithine N/F N/F N/F 28904302 28769024 37097380 58655341 40076341 47612969 62933282 61052523 47826813 50687631 52657793 47902758 88535993 62382574 85658388 66080795 78602362 64402779 56249844 31098488 52639461 46883921 53230025 41080074 385811622 63524742 74561399 96394121 84242838 83767646 69267790 64257099 71120882 35385972 26211740 13201160 10589768 orotate N/F N/F N/F 14465499 16421659 12879138 6440875 4367341 5446104 6666682 10857364 9525219 13354251 14816527 8386811 5112652 3878853 3639640 6563777 10657338 11071484 9766287 8126646 7821188 1894850 1627465 1883505 6611860 3361528 6430604 8304117 8678670 8477864 8219800 7070872 6495998 4640905 3639026 1513262 1387262 palmitate N/F N/F N/F 56500461 153154807 128217984 139395643 138838849 86267987 184638290 145008646 71695263 136889835 70087826 111572359 143014228 185735360 102703953 88381736 138300700 95491224 168795516 97487071 269182265 96827785 190191200 155445782 101015550 161215394 132112502 127682398 127056718 126898342 131069365 129188025 112626716 53098148 52622841 16150496 20308731 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 N/F N/F N/F N/F N/F Pantothenate N/F N/F N/F 4400126598 4315812655 3878699962 4501565129 3921878087 4083780298 3243854772 3761559082 2003405989 4980046965 5857803400 3164035084 3987107952 4842247313 4735393602 3759550362 3863263923 3586777931 3887720196 4207031963 3360507667 2893454245 3887620096 3958026991 2863532419 2541852615 3210038611 4812097379 4844439389 4944501476 4897249763 4803256724 4500258012 1964629622 1852921555 596808308 583021210 Phenylacetyl glutamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 119324 97767 N/F N/F N/F 420704 N/F N/F N/F N/F 230733 N/F N/F 28731 2337695 1737467 496606 1095881 N/F N/F 134849 N/F N/F N/F N/F 143939 N/F N/F N/F N/F phenylalanine N/F N/F N/F 107958055 133945661 104776715 185920561 152400772 145036963 172978224 166278037 108918097 124578366 147078012 109747015 143619018 141731834 160029675 138385797 163718277 135944123 102097822 101519482 101640727 101562314 142131908 128689186 295010949 119939170 129720697 144174240 135812457 133665323 148559780 153018820 145094398 51725156 52603854 17343575 17518224 phenylalanine-13C9-15N N/F N/F N/F 142833893 160330277 134601320 148730787 159549975 156542414 147176514 139426641 71897383 124366651 155118877 120482084 116584586 133882456 147270437 121740093 117788020 111415960 214019058 331321957 314369924 212030372 284775688 251086997 252544801 283013643 274596270 162400953 161971856 177315212 198076136 218331396 201523687 45828387 59147584 12589024 20822227 phosphocholine N/F 466921 N/F 28712542723 25454078885 25765714194 31151056053 26850171495 27110076697 23219790471 27764751615 15050834942 40112900639 42911824145 24462749405 34088662785 37515972502 36190604816 33531259801 35229035586 33236928556 36769111808 35037579651 28683745814 28591779139 33680693341 32179479656 30467811114 24845472662 31209489893 35548648277 32061853988 32158931116 29871926779 29554687745 28552077810 13475370274 12500386123 3440464243 3298859439 phosphocreatine N/F N/F N/F 1341090712 1346650567 1126026768 1224872433 1153590493 1030774814 959141424 984344992 381564235 2032640696 2197114860 1524577120 1535813180 1688961738 1709978969 1131009305 1259116033 1214486198 1966458636 2018063870 1649145892 1213778170 1566197908 1601624727 1076969463 939697664 1162912349 1509227272 1427659099 1407399348 1418506472 1407021757 1370685530 507279357 460690456 126325538 121764425 phosphoenolpyruvate N/F N/F N/F 14774258 13773920 14486254 43463472 26251651 24572092 28672483 42754869 18659342 22000857 31752315 12412694 28721262 33222705 28564772 22553299 27764356 23160238 18947917 15267957 14539474 21738480 28827654 31662919 14466395 13934635 22242072 30473012 27969331 26694751 24540406 20257827 20652463 5077650 5320044 526316 542262 phosphoethanolamine N/F N/F N/F 10924618 12865591 10224419 16580498 15030733 13518087 17481400 15521151 7216006 12914281 14635151 10157355 13634595 16274771 16603227 14818590 15827175 13941248 13131442 12773540 9601554 10360376 15137968 15927070 14650407 11652482 14836024 14245481 13148203 13362256 13159506 14383629 14230687 3494973 3892772 917248 900009 phosphoserine N/F N/F N/F 1013703 744214 981169 1155250 1109509 1264983 1679861 1588272 868224 N/F N/F N/F N/F N/F N/F N/F N/F 590132 N/F N/F N/F N/F N/F N/F 828806 794737 766740 N/F 524805 N/F 500486 476489 395194 N/F N/F 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 N/F N/F N/F N/F N/F 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 N/F N/F N/F 7194152 9090888 6019956 10669450 7204898 6218408 7020109 8080855 4511039 14321980 16218447 8941435 10766602 14657461 13634208 12056227 12391240 11292809 11709587 12864691 10717685 9556710 12760526 11731284 14682459 8058519 11580289 11553772 11808746 10373746 10499050 11032546 9395594 3677362 3156197 1198815 1321727 Piridoxine N/F N/F N/F 137663189 167295840 149931334 226116268 172759431 149346971 149401405 194223783 152090585 185721146 232976861 147571187 249678646 206095492 164970463 160284186 215069016 208884920 123981476 124373750 126248804 118393574 137222870 122200000 89364057 82783067 161677962 140826874 144218192 136704279 132876438 129148682 127613000 54676023 48323616 18886515 19591273 proline N/F N/F N/F 2774176519 2879910806 2133435253 3660326928 3277831302 3222920730 3760740715 4329954338 2143524525 3817420481 4625869343 2283154943 3749098072 4286970543 4477099810 4692710317 4628564068 4267932895 3216830620 3467539035 2639900902 3348671245 4099298332 4154633717 5547175344 3273527290 4861965094 4000218265 3916317639 4008308349 3708827541 3738841427 3324435014 1288399699 1139830043 319162646 374721160 proline-13C5-15N N/F N/F N/F 229190981 220290733 214635733 213882852 220524579 183899250 186875646 222660577 120351552 237046355 288520383 182195156 214886925 226974067 214468190 216596090 197680253 201016903 203261097 237192541 232022097 236409937 219943878 210622870 204487793 191651477 234190876 231063208 227662395 227220887 214641960 215026157 192871860 81047355 71770205 20818396 24770441 propionylcarnitine N/F N/F N/F 301363874 285842468 228132795 346212161 300901444 305490300 260857403 298943511 139978522 335386823 411987305 189177108 296554996 336336505 360647139 285997969 289123794 257288626 288850638 264636494 204327794 234731970 296448074 310272633 231623216 174685668 236959021 307929440 304557785 286532318 290836121 290143853 264847511 102476375 88862414 28724882 24872515 PRPP N/F N/F N/F 896830 545359 624662 11935646 10900456 9370907 14539607 13528395 4976070 811919 1131958 757616 11201228 13101859 13175204 14566329 15038975 14271946 1069430 1480136 1209963 10779168 15277464 17271017 14035461 11908773 17882384 7136490 8818540 8672344 7544400 7337414 7824423 1855560 1675600 434193 444472 pseudouridine N/F N/F N/F 871265 1218919 1202489 2038543 1346205 1312753 1213694 1590427 1527181 474113 542388 399635 479249 600389 351117 363839 411860 449544 328245 329657 332722 361332 543187 395373 399217 328132 484996 530410 481945 431876 447749 418807 408852 235691 190640 91689 75941 Pyridoxal N/F N/F N/F 6621778 7594844 5562361 8942689 8062260 7432266 14874227 11674991 4599799 6749272 9768621 5767831 8667671 9009345 9716975 6894559 7559571 6777161 5738611 5393457 3928261 2922382 4374315 4389082 2334808 3015565 4319098 4774716 4417426 4967958 4739421 4879692 5016423 1945034 2331302 1081996 1132453 pyruvate N/F N/F N/F 19206762 22583306 21249566 23160964 23817381 34345026 14207930 18229371 11064116 8798805 10502133 8821686 17770854 9506848 12940728 10799414 18762736 16944206 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F Ribose 1-phosphate N/F N/F N/F 7682763 7786170 7101146 9501202 8806947 8965162 5835522 6168565 3457743 4074638 4406063 2760243 4521939 4599314 4832390 3803764 4451015 3801453 4305375 3848399 3128944 2736480 4283425 4849326 3706141 3331093 4306158 4403464 4212804 4216345 3908590 4029604 3955995 1341029 1257172 332529 283877 Ribose_Ribulose 5-phosphate N/F N/F N/F 7682763 7786170 7101146 9501202 8806947 8965162 5584514 6014568 3457743 4074638 4367725 2760243 4521939 4599314 4832390 3803764 4451015 3846535 4305375 3848399 3128944 2736480 4304996 4849326 3706141 3167370 4048509 4403464 4212804 4062780 3908590 4029604 3955995 1341029 1257172 332529 283877 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 N/F N/F N/F N/F N/F S-Adenosyl-L-Homocysteine N/F N/F N/F 30141163 36360457 26708825 38844994 34144758 35232417 28249512 29083361 15134274 35734912 48447120 21107520 26995941 29097646 27463628 21203904 28476449 22883287 37827890 37347581 30365565 20612858 33862766 37115765 26905183 20843502 27871494 34621622 33382119 34619330 32885938 35940790 28986120 9210613 7880685 1652885 1820200 S-Adenosyl-L-methionine N/F N/F N/F 193197763 176508608 193789603 272785725 251535611 252138296 345891049 417947689 369210122 270177517 281551728 193519412 300403615 323385369 310246908 445956060 472969664 421610631 301494826 262699058 219711017 331205537 331097459 321128555 430355855 383214982 441795324 386900672 339064149 357131533 313568149 293624903 301598498 293925696 240068215 164687220 124618797 sarcosine N/F N/F N/F 556694 876765 1220565 1480504 734285 915440 1417939 1448800 352754 3319320 3988077 2387627 2161840 3167450 4387076 1993937 2431093 1191559 2421918 3522952 2525750 2698365 2957247 2491029 2926640 2005401 2653423 1719788 1877053 1984137 2663155 2049150 2573403 421754 558255 107509 214985 Sedoheptulose-7-phosphate N/F N/F N/F 4556851 4710740 4448917 5061050 4421607 4884746 6764275 7339618 3831884 2923164 3521687 2127486 2267517 2550624 3021898 4174438 4244674 3558077 2611530 3064057 1828068 1925307 2563284 2607179 3872060 3223164 4061140 3220092 2909549 3066147 3158073 3237401 3368174 1244732 1078141 200986 301131 serine N/F N/F N/F 36038620 37938421 32641884 50364896 45374509 46126623 62082376 53466247 30189072 45509810 48508339 39253911 56098423 49617463 65068855 62529352 64049970 59053773 44978770 43492823 41728591 38369035 55167779 47825624 300282322 58998498 60043954 64900495 59340467 56629522 57412963 59319529 54508232 21056214 21060296 6163382 6244084 serine-13C3-15N N/F N/F N/F 1048548 2023199 1489186 1168924 1502559 892413 1863223 1580976 425447 682493 1298991 1432507 590983 601150 1037117 936618 1100864 593713 876819 1509585 1525486 1008107 1613226 1022720 1639120 1592315 1559758 1507673 905053 1547773 1261967 1221840 1286922 270108 650779 146860 40700 S-methylcysteine N/F N/F N/F 43422 176129 50947 211207 119319 161693 164336 74928 42862 324709 667277 330926 534833 484791 487411 451168 362762 353101 326455 541242 538317 256689 635770 466219 308347 432425 511492 346237 314827 364055 421146 535142 328631 N/F N/F N/F N/F succinate N/F 561287 N/F 9268887 11582898 11291854 13912017 11662073 7303429 14450705 14517298 8516987 60893264 54084838 51297094 68508030 62237708 47510214 48181987 74001004 46602244 48674966 40891778 42659460 32758631 35424779 39964307 59034890 37879989 49581333 54536226 31790061 33998877 35530069 44710683 42494392 17034181 23387385 7654460 6846581 taurine N/F 86534 N/F 1570621678 1688831022 1473485706 1778612978 1641766726 1594125424 1667844476 1695862585 1173760526 1156370569 1341267450 948086341 932913249 1094258981 1257027002 1007233299 1047108938 930899698 1010175199 1148876984 837733598 804742041 1059253459 1122558818 984624388 823281960 906513032 1134561957 1047521219 1008750659 1145585374 1143306443 1071898853 431069655 414001977 151958357 146261256 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 N/F N/F N/F N/F N/F threonine N/F N/F N/F 142925414 162225576 126839257 202438381 180596878 177651812 205357442 182817190 103831468 190902875 221753204 173440504 219406599 223756099 231941116 203132069 194912437 215489249 169193409 206681133 166123072 165358318 220958196 218196591 382307336 197171410 213092392 208210624 193735533 215375560 204638779 225336230 199249047 66802200 72717965 17041111 17808031 threonine-13C4-15N N/F N/F N/F 12175642 12751525 12329042 11355977 13001145 10577235 12239705 12277214 6484975 13095862 17382671 13652458 13472419 12420834 13557283 11664770 11804055 12081482 11532515 15868385 16311740 14960337 14085190 13232120 11387447 15679699 14880324 13935566 12982068 13714931 13694965 14704673 12969865 4160124 4679313 1081161 1324408 thymidine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 25973 N/F N/F 11173 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F trans-urocanic acid N/F N/F N/F 168088499 76076692 29082605 30186353 50631673 138544181 185364263 43812826 68578348 63659052 40167244 101396444 200865838 105899057 431737366 114255386 48447518 27666818 74910468 24984264 103366075 38058797 150120093 28321214 5172729803 264331256 74943625 289691809 308226942 308923989 315073881 317557473 272603617 101695248 108280525 31805091 40914401 trimethyllysine N/F N/F N/F 8592776 8719566 7817786 10889848 10186909 10098097 7566337 7991646 4639441 4074638 4755218 2760243 4521939 5110118 5433440 3803764 4451015 4587874 4305375 3848399 3128944 2736480 4703444 4849326 3706141 3861112 4952866 5007840 4803640 4706038 4594747 4548719 4577079 1341029 1257172 332529 283877 tryptophan N/F N/F N/F 77377605 97888362 69913393 134532774 111023549 112014390 115534810 114976924 68701263 112494453 124587980 97629148 136664942 131276139 131039983 130125857 154810747 140116839 131170408 157562902 163428522 110621946 159219166 149067830 355318084 140612563 189282526 154293693 145499401 150447010 146278500 150347091 129405044 41114204 42338716 9422667 11956651 tyrosine N/F N/F N/F 167623196 215970733 163670225 270702565 238645648 223386562 257575570 245940689 155022060 274917947 345143533 257325024 314949434 321407078 353240036 285502819 312262875 285159103 235672355 288870644 273635397 240345666 339479648 319761736 615781242 268370759 353194993 287373341 272167691 295357908 298096130 313574381 292570135 96932188 105778630 26824027 32021655 tyrosine-13C9-15N N/F N/F N/F 57781183 65399840 56577451 58079998 62763305 52034556 56793209 55885199 31489102 70976604 88563144 68191531 61236261 66809011 71790409 62592908 59528017 55443026 58837022 80998046 78739240 65650759 73976064 68456109 62649277 68261034 69783032 65928081 62676124 66220937 67614159 72804175 66133291 21379077 23170463 5347877 6609829 UDP N/F N/F N/F 75989869 81452474 67157249 117630148 115005507 107600981 134033210 132252820 55363729 96449350 108669182 67130026 110077292 122674635 148211772 122295295 122867978 112145000 80655649 95785180 66550771 97104293 128472114 131482374 114676976 96960506 116820581 115345663 115191588 109978788 107177521 104006495 111840506 38882828 38907294 11290787 10779264 UDP-GlcNAc N/F N/F N/F 64417747 62307560 50160544 66306219 64259807 64010654 36020048 34738685 16610246 70659786 75320893 49139916 51627902 61304931 68652136 33513064 34546955 32048980 59858587 67141621 47487720 48836441 63239739 64733478 34914528 27435543 30615296 55060802 53124667 50790040 54274827 51179429 50166685 19844445 17613755 5483286 4746106 UDP-hexose N/F N/F N/F 159396189 143498010 140446279 232983776 183675682 226963094 157552989 186328203 96413413 98143645 112950297 60174434 99449095 116449468 124572747 99729774 104976326 93735678 75821104 84360668 59961307 83661021 113002603 118905756 91646489 70446106 98611863 104547651 97062565 96027653 95124685 95521458 91203980 32427035 27231385 8368331 7422821 UMP N/F N/F N/F 250025 338143 214814 329102 346543 352829 8965882 6333425 181770 1965629 2014659 1389533 3883408 4500429 4527527 7494582 6320207 6375990 1744050 1950107 1436504 3184985 4281425 4573058 5893024 4468602 5114949 3819813 3343921 3342646 3619172 3695786 3416591 1449836 1287339 413167 359914 uracil N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F uric acid N/F N/F N/F 39765661 61834939 48033271 77117891 56714386 55034988 54604580 70566506 65473636 16958418 19688138 13816586 20370354 14421671 13112303 12873051 17646402 16885729 14934546 15302084 16242811 11858884 16894207 16786688 22749395 10858535 17807178 18892309 18709376 16536156 17991367 17767122 15911444 10517473 8294227 4905604 4022326 uridine N/F N/F N/F 154836 187212 153682 210722 157888 81144 214817 236981 126226 755808 1744254 610416 665732 631209 1122843 280294 66712 113646 N/F 157024 N/F 1450015 857135 653501 132283 574648 322031 473341 396042 402363 433676 446982 464418 160298 242324 40554 43490 UTP N/F N/F N/F 135490974 88324734 104921844 229200321 158542330 191686753 129939577 167132986 77297757 106450058 148161823 62805822 159799832 199832773 193725002 146082073 158139582 144393820 104750246 77071571 73991368 129739756 141908655 173671657 102719991 77533198 133319631 151527123 143188900 142528704 128254829 103653913 105842220 35675076 25822988 7962834 5688162 valine N/F N/F N/F 72438982 115250352 75786475 139002562 134380428 119417385 145121318 123495795 85103847 102427094 137335411 108845612 178238885 143462267 147354791 145721579 163361698 154808974 111519635 144061348 153005549 109769889 163280652 141638712 418408777 125017319 185449518 147945263 134405761 156836226 148690122 155545748 129735977 37845894 40220486 10200167 15710823 valine-13C5-15N N/F N/F N/F 27727310 30340928 25853184 28024966 31232083 23904837 28361628 27304172 14242854 25879733 33681025 25786713 29626705 26664198 26886518 27740242 26492791 25346508 26346699 38825199 38557983 24780222 30275062 27485854 32041419 25742779 28643377 28084717 26934255 30138073 29149877 30289757 26633632 7904237 8937745 2272864 3222552 xanthine N/F N/F N/F 18504268 26436626 26813618 39634035 26862085 24447388 23338656 30383695 32704668 3687833 4924463 4338362 6839761 4696518 5013606 3499679 4815381 4683533 3979417 4401833 4578765 3843369 5889717 4120180 20800344 3289120 5217372 6185700 5847624 5364148 5699336 6044339 5584084 3419566 3069669 2023373 1836944 xanthosine N/F N/F N/F 195446 237733 204257 192160 157393 132892 101489 120172 82571 140870 164329 106263 100965 76141 81575 27466 42309 32056 85135 126170 116304 69643 87949 43788 107517 51011 54902 79519 69425 107496 97840 67519 92061 34219 21870 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 lactatic_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