#METABOLOMICS WORKBENCH boryana_ptrva_20210422_090811_mwtab.txt DATATRACK_ID:2593 STUDY_ID:ST001770 ANALYSIS_ID:AN002877 PROJECT_ID:000000 VERSION 1 CREATED_ON May 5, 2021, 12:55 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 XII) PR:LAST_NAME Petrova #STUDY ST:STUDY_TITLE Application of the redox metabolite detection method for profiling redox state ST:STUDY_TITLE following pharmacologic perturbations of redox balance in cells (part II) ST:STUDY_SUMMARY This study aimed to test our optimized method for detection of redox metabolites ST:STUDY_SUMMARY from mammalian cells upon redox stress and metabolism perturbations. Redox ST:STUDY_SUMMARY balance was perturbed using H2O2 and diamide, metabolism was perturbed by ST:STUDY_SUMMARY methotrexate or oligomycin. This experiment is an independent repeat. ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:DEPARTMENT Pathology ST:LABORATORY Naama Kanarek ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA ST:EMAIL boryana.petrova@childrens.harvard.edu ST:PHONE 6173557433 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - blank1 Factor:- RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_blank1; other=- SUBJECT_SAMPLE_FACTORS - blank2 Factor:- RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_blank2; other=- SUBJECT_SAMPLE_FACTORS - blank3 Factor:- RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_blank3; other=- SUBJECT_SAMPLE_FACTORS - blank4 Factor:- RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_blank4; other=- SUBJECT_SAMPLE_FACTORS - 1M K562 cells MTX 5uM a Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP460; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells MTX 5uM b Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP461; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells 1M K562 cells Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP462; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DA 0.2mM a Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP463; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DA 0.2mM b Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP464; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DA 0.2mM c Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP465; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells oligomycin 40ug/ml a Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP466; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells oligomycin 40ug/ml b Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP467; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells oligomycin 40ug/ml c Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP468; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DA 0.5mM a Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP469; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DA 0.5mM b Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP470; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DA 0.5mM c Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP471; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells oligomycin 80ug/ml a Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP472; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells oligomycin 80ug/ml b Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP473; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells oligomycin 80ug/ml c Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP474; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DMSO a Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP475; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DMSO b Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP476; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - 1M K562 cells DMSO c Factor:buffer C_Ell RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP477; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - pooled sample QC a Factor:- RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP478_pool1x; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC b Factor:- RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP478_pool1x_20201105012218; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC c Factor:- RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP478_pool1x_20201105041428; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC d Factor:- RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP478_pool1x_20201105083237; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution Factor:- RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP479_pool03x; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution a Factor:- RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP480_pool01x; other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution b Factor:- RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP480_pool01x_20201105093000; other=- #COLLECTION CO:COLLECTION_SUMMARY All animal care and experimental procedures were approved by the Institutional CO:COLLECTION_SUMMARY Animal Care and Use Committees of Boston Children’s Hospital. Mouse strain CO:COLLECTION_SUMMARY used was C57BL/6. Pure CSF samples were collected from the cisterna magna [39]. CO:COLLECTION_SUMMARY Blood samples were collected from the retromandibular vein. The samples were CO:COLLECTION_SUMMARY coagulated and centrifuged. Liver and kidney were collected and flash frozen. CO:COLLECTION_SUMMARY Tissue chunks were cut on a glass plate while kept chilled on top of dry ice. CO:COLLECTION_SUMMARY K562 cells used in this manuscript were authenticated by short tandem repeat CO:COLLECTION_SUMMARY analysis and tested negative for mycoplasma. Cells were cultured in RPMI CO:COLLECTION_SUMMARY (Genesee Scientific) up to a density of 2 Million cells per ml. For redox CO:COLLECTION_SUMMARY chemical treatment experiments, cells were seeded at 1 Million cells per ml cell CO:COLLECTION_SUMMARY density in 6-well plates and drugs were added for 4h at the following CO:COLLECTION_SUMMARY concentrations: methotrexate: 5 µM; oligomycin: 80 µg/ml; H2O2: 1 mM; diamide: CO:COLLECTION_SUMMARY 0.5 mM; DMSO, which served as control: 0.6 µl per 1 mL of cell culture media CO:COLLECTION_SUMMARY (equivalent to volume used for oligomycin). CO:SAMPLE_TYPE K562 Cells #TREATMENT TR:TREATMENT_SUMMARY (K562 cells in 160 +40 Buffer C_Ell) with treatments: MTX 5uM x 2, 1M K562 TR:TREATMENT_SUMMARY (untreated), DA 0.2mM x3, oligomycin, 40ug/ml x3, DA 0.5mM x3, oligomycin, TR:TREATMENT_SUMMARY 80ug/ml x3, DMSO x 3, #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites were quenched as quickly as possible while working with the samples SP:SAMPLEPREP_SUMMARY at low temperatures. Cells were handled at 4ºC or on dry ice, extraction buffer SP:SAMPLEPREP_SUMMARY was pre-chilled at -20ºC. Samples were analyzed by LC-MS on the same day of SP:SAMPLEPREP_SUMMARY extraction (if impractical, best alternative is to store dried samples at SP:SAMPLEPREP_SUMMARY -80ºC). Unless indicated otherwise, 1 million cells or about 2 mg of tissue was SP:SAMPLEPREP_SUMMARY extracted per condition and a minimum of three replicates per condition was used SP:SAMPLEPREP_SUMMARY in each experiment. K562 cells that are non-adherent, were collected by brief SP:SAMPLEPREP_SUMMARY centrifugation at 4ºC using a table-top centrifuge (4,500 rpm, 1.5 min) and SP:SAMPLEPREP_SUMMARY washed briefly in 0.9% NaCl (high grade salt and LC-MS-grade water Fisher SP:SAMPLEPREP_SUMMARY Scientific W6500 or Sigma Aldrich 1.15333). 300 µl of prechilled extraction SP:SAMPLEPREP_SUMMARY buffer were added per sample. For tissues – chunks were crushed using a SP:SAMPLEPREP_SUMMARY hand-held homogenizer (VWR 47747-370) with several pulses while keeping the SP:SAMPLEPREP_SUMMARY samples on ice. 300 µl of prechilled extraction buffer was used per 2 mg of SP:SAMPLEPREP_SUMMARY tissue. Extraction buffer “A”: 40:40:20 of acetonitrile:methanol:water, SP:SAMPLEPREP_SUMMARY supplemented with 0.1M formic acid and isotopically-labeled internal standards SP:SAMPLEPREP_SUMMARY (17 amino acids and reduced glutathione, Cambridge Isotope Laboratories, SP:SAMPLEPREP_SUMMARY MSK-A2-1.2 and CNLM-6245-10). Extraction buffer “B”: 80% LC-MS-grade SP:SAMPLEPREP_SUMMARY methanol, 20% 25 mM Ammonium Acetate and 2.5 mM Na-Ascorbate prepared in LC-MS SP:SAMPLEPREP_SUMMARY water and supplemented with isotopically labeled internal standards (17 amino SP:SAMPLEPREP_SUMMARY acids and isotopically labelled reduced glutathione, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, MSK-A2-1.2 and CNLM-6245-10). Extraction buffer “C” and “C + SP:SAMPLEPREP_SUMMARY Ellman’s”: Solution 1: 100% LC-MS Methanol Solution 2: 25mM Ammonium Acetate SP:SAMPLEPREP_SUMMARY and 2.5mM Na-Ascorbate in LC-MS water supplemented with isotopically labelled SP:SAMPLEPREP_SUMMARY reduced glutathione and isotopically labeled internal standards (17 amino acids SP:SAMPLEPREP_SUMMARY and reduced glutathione, Cambridge Isotope Laboratories, MSK-A2-1.2 and SP:SAMPLEPREP_SUMMARY CNLM-6245-10). Ellman’s reagent (5,5′-Dithiobis(2-nitrobenzoic acid),D8130, SP:SAMPLEPREP_SUMMARY Sigma Aldrich): 20 mM in “Solution 2”. Final composition is 80% solution 1 SP:SAMPLEPREP_SUMMARY and 20% solution 2. Samples were vortexed briefly (10 sec) and sonicated for 3 SP:SAMPLEPREP_SUMMARY min in a 4ºC water bath. Samples were then centrifuged for 10 min, 4ºC, at SP:SAMPLEPREP_SUMMARY maximum speed on a benchtop centrifuge (Eppendorf) and the cleared supernatant SP:SAMPLEPREP_SUMMARY was transferred to a new tube. Samples were dried using a nitrogen dryer while SP:SAMPLEPREP_SUMMARY on ice, and special attention was given to minimize the time of drying and to SP:SAMPLEPREP_SUMMARY not let samples idle in the dryer (Reacti-Vap™ Evaporator, Thermo Fisher SP:SAMPLEPREP_SUMMARY Scientific, TS-18826) once the drying process was completed. Needles were SP:SAMPLEPREP_SUMMARY continuously adjusted to the surface of the liquid as the samples evaporated to SP:SAMPLEPREP_SUMMARY expedite the drying process. Samples were reconstituted in 30 µl LC-MS-grade SP:SAMPLEPREP_SUMMARY water by brief sonication in a 4ºC water bath. Extracted metabolites were spun SP:SAMPLEPREP_SUMMARY for 2 min at maximum speed on a bench-top centrifuge and cleared supernatant was SP:SAMPLEPREP_SUMMARY transferred to LC-MS micro vials (National Scientific, C5000-45B). A small SP:SAMPLEPREP_SUMMARY amount of each sample was pooled and serially diluted 3- and 10-fold to be used SP:SAMPLEPREP_SUMMARY as quality controls throughout the run of each batch. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC chromatography: One ml of reconstituted sample was injected into a CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC 150 × 2.1 mm (5 µm particle size) column (EMD Millipore) CH:CHROMATOGRAPHY_SUMMARY operated on a Vanquish™ Flex UHPLC Systems (Thermo Fisher Scientific, San CH:CHROMATOGRAPHY_SUMMARY Jose, CA). Chromatographic separation was achieved using the following CH:CHROMATOGRAPHY_SUMMARY conditions: buffer A was acetonitrile; buffer B was 20 mM ammonium carbonate, CH:CHROMATOGRAPHY_SUMMARY 0.1% ammonium hydroxide. Gradient conditions were: linear gradient from 20% to CH:CHROMATOGRAPHY_SUMMARY 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 min: hold at 20% B. The CH:CHROMATOGRAPHY_SUMMARY column oven and autosampler tray were held at 25 °C and 4 °C, CH:CHROMATOGRAPHY_SUMMARY respectively. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME EMD Millipore ZIC HILIC (150 x 2.1mm, 5um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS HESI #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ppm MS_METABOLITE_DATA_START Samples blank1 blank2 blank3 blank4 1M K562 cells MTX 5uM a 1M K562 cells MTX 5uM b 1M K562 cells 1M K562 cells 1M K562 cells DA 0.2mM a 1M K562 cells DA 0.2mM b 1M K562 cells DA 0.2mM c 1M K562 cells oligomycin 40ug/ml a 1M K562 cells oligomycin 40ug/ml b 1M K562 cells oligomycin 40ug/ml c 1M K562 cells DA 0.5mM a 1M K562 cells DA 0.5mM b 1M K562 cells DA 0.5mM c 1M K562 cells oligomycin 80ug/ml a 1M K562 cells oligomycin 80ug/ml b 1M K562 cells oligomycin 80ug/ml c 1M K562 cells DMSO a 1M K562 cells DMSO b 1M K562 cells DMSO c pooled sample QC a pooled sample QC b pooled sample QC c pooled sample QC d pooled sample QC 1/3 dilution pooled sample QC 1/10 dilution a pooled sample QC 1/10 dilution b Factors Factor:- Factor:- Factor:- Factor:- Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell 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 "2,3-BPG" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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-aminobutyric_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 23031183 23850203 22071310 N/F N/F 22892645 N/F N/F 20228693 11103041 N/F 28530802 20121714 10836468 7729884 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 2-hydroxyglutarate N/F N/F N/F N/F 240848525 260041597 243738087 267559783 232238073 233788132 321302989 277978828 281539357 280052797 247929343 267762107 212778455 232820286 240713251 195139351 207624094 328892201 223861525 300465385 261175880 324152759 116547700 24916971 25243749 2-oxoadipate N/F N/F N/F N/F 1921447 1192466 1010304 1083651 1861250 2128697 1626537 1445644 1274687 1329794 1502826 1129509 1487743 1815950 1507076 2048683 1406744 1125904 1878445 995251 1154826 1130930 895561 584675 577842 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 N/F N/F N/F N/F N/F N/F N/F 3-hydroxybutyric_acid N/F N/F N/F N/F 16075568 15134959 12893788 15358052 12965500 15383763 15086720 11469037 13932229 11202049 9579748 10023214 12121291 14643391 17349432 14435011 12250598 14177779 12115089 11747428 12751457 11725077 5118418 1871802 1816337 3-hydroxyisobutyric_acid N/F N/F N/F N/F 9368421 7457819 5702371 9459749 6503709 8095006 7343660 6416646 6249595 5846619 6093080 5107689 7667412 5329217 6740952 7578442 7542133 7794557 6881830 7024899 6740108 5845462 2722700 1543305 1227191 3-methyl-2-oxopentanoic_acid N/F N/F N/F N/F 955396966 847296710 665907895 1113973629 758717571 900040058 544404427 795432061 817443492 880842621 829015550 779855188 808592966 885193524 992088310 861638641 792537919 858010284 822674232 781674406 835938119 813527638 247001957 60233715 60470576 3-phosphoglycerate N/F N/F N/F N/F 190165213 184329300 185146012 166341080 136777698 166858379 151347247 139612723 123322029 72461175 75642867 70758383 118540843 128917381 127759661 126658411 137837047 150343957 122670410 134373558 138979240 120695637 26236164 3035700 2628584 3-ureidopropionate N/F N/F N/F N/F 1092453 602924 682559 970174 722357 672084 983968 844583 785208 772747 658836 656798 712116 845249 1173269 585388 873626 821987 658236 701429 916526 731806 237654 N/F N/F 5-Hydroxyindole-3-Acetate N/F N/F N/F N/F 3114833 3257016 2559515 3730298 2312170 2909625 3122970 2945631 3282965 1881262 1896514 1866843 2536163 3241737 4053209 3085660 2992923 2087075 1650370 2994159 2955690 3018449 767923 N/F N/F 6-phosphogluconate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetoacetate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F 19225921 17544245 18250035 19898487 16694105 20230895 18423328 21279214 19468492 25125262 23743978 23191078 21581481 23454122 22558805 16483408 17820592 19682904 17842871 19999948 21802390 18592348 5065800 1107930 1122800 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 acetylaspartate N/F N/F N/F N/F 46194619 42439854 41645910 42657682 40017957 42212400 44323517 44236161 44716634 33962458 32091409 26510622 45661183 45332050 48102238 41616801 43391918 41617566 39030566 39572353 38950828 41920400 21545371 6474373 8752985 acetylcarnitine N/F N/F N/F N/F 1828845392 1831682738 1945279848 1816055185 1543359965 1856132488 1497477056 1965589079 1891082270 2568589608 2407893056 2358296919 1963675185 1923781994 2094443291 1330593915 1385190380 1517023517 1822463762 1822357226 1856206458 1850624095 583071241 157206792 154266967 acetylglutamate N/F N/F N/F N/F 9455801 8899645 9065258 9261864 8022550 10116100 4700899 8119480 7406246 4422771 6025081 4438278 8593861 8739296 8594866 9416429 11097953 9751335 7412776 7838748 7965190 7634897 3569882 1441038 1538666 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 acetylmethionine N/F N/F N/F N/F 5679839 5339031 4769102 2664698 2447223 3560454 5388767 3893539 3173968 N/F N/F N/F 3155143 2832392 3455425 3774987 4909835 5857778 1655418 2548953 2773962 2324755 870993 N/F N/F acetylserine N/F N/F N/F N/F 116596655 121870041 138333363 111288732 99961937 118483142 113716360 109353263 109297600 34760008 37210283 29572035 114298285 107496886 114116732 120641169 141850543 130639261 101313698 104474147 105169222 101635536 61756786 16571908 19519313 adenine N/F N/F N/F N/F 106309772 122043303 102876535 91668564 88398737 69713234 144134388 78409229 106234742 111647667 90934343 120432548 60125729 123522000 49744460 47987946 39682128 254068085 42722683 86227625 124591492 182896017 41503944 5618360 7949316 adenosine 278510 N/F N/F N/F 1529463 1567424 1592490 1651766 1229551 1325604 2451745 4176889 3294873 2226916 1399682 1834277 4103533 4468346 4629462 1482673 662659 1275619 1533595 2169579 2542243 3252489 853400 519621 N/F ADP N/F N/F 107084 21423 39249725 41518647 41055310 42822063 38679283 45132416 44429888 45583630 44514252 30844980 30074585 29463650 41840577 45603070 42668618 41074784 44632506 47177837 34983048 40718356 41226156 36939130 12340473 3660936 3963730 ADP-ribose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F 99720711 102663545 99683297 5981205 5300980 6090739 2244211 1442005 1297854 202963 318606 219450 1181826 1224723 1117458 5080110 5031642 5022503 19649700 19719895 19605381 19099432 6919172 1616752 1603799 alanine N/F N/F N/F N/F 666655233 665408277 665280289 658477829 572344275 643821472 674667807 696576399 682047016 508783095 516241375 488821399 698041945 694632497 671071166 621728651 616871566 642959109 611662483 630592296 693878921 650031997 290714534 79856752 86620409 alanine-13C3-15N N/F N/F N/F N/F 4036517 2889448 3270209 4281280 3718536 4637419 2411179 3610871 2861194 4220284 3321178 3962022 3179247 3340847 4470507 3561445 4393581 4347259 3520092 3938011 2863189 3937376 888836 383019 321885 allantoin N/F N/F N/F N/F 18325705 17607334 14381759 20388463 15649192 16458297 15640694 16228890 16359571 15775670 13478839 14733796 16293846 16768614 18242557 16017946 15707127 15065674 16255159 15775962 15566937 14544622 10258209 2562406 2871696 Alpha-Ketoglutarate N/F N/F N/F N/F 54591076 58931555 56484436 73395287 57579433 77406393 23517706 34564533 40842085 32225808 40274046 32041627 36060145 36315754 39200730 79206464 87326231 84420579 59413926 50946200 52857810 47273163 20389381 6051268 4992915 alpha-keto-isovalerate N/F N/F N/F N/F 61725895 56188211 43109895 74044960 51429548 62666089 47049780 68999379 67178656 76957815 70202351 68743261 68756453 76115543 87017262 58414766 54957084 57631109 63609221 64625016 62090783 66234210 18652726 4260521 4520199 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 amidoadipate N/F N/F N/F N/F 11683068 10367420 9570104 11550041 11320690 13126872 10387782 8893945 10216748 9743220 9609920 8581751 8652799 9285531 9803438 10756092 9450527 10421433 10400139 10300134 8853163 8487062 4934189 1148731 1362749 AMP N/F N/F N/F N/F 10325217 10495355 10176880 18536510 14432334 19909963 11912501 12132313 11481016 8606337 8991116 8040355 11402411 11423078 12828770 9415032 11038599 11782088 11253746 11508738 12194467 11130481 3538360 871827 1020132 anserine N/F N/F N/F N/F 10929710 10255350 7958186 12969385 8198978 9666914 8275310 8772975 10190126 9096205 8616001 7361519 9318828 9437237 12090080 10434301 9528671 7781830 9836711 9691145 9327235 8542869 2169393 266511 140264 arginine N/F N/F N/F N/F 10207316804 9171011733 7688591064 10309557594 7766483062 8386673085 8307810305 9356265754 9458110938 8856454385 8375447486 8271616561 9228610176 9464447202 10515461560 8580915276 8023189334 7920505100 8675794791 8803022085 8751862928 8722245392 3503038589 1435980180 1194066667 arginine-13C6-15N4 N/F N/F N/F N/F 45241824 50917261 49799052 46049580 50537103 46824831 45268845 46444125 50726376 49325004 49824796 50081204 49843024 46527557 46989674 50964972 54824701 51099124 48631917 46655924 47964892 49506648 18627573 7796217 5961358 argininosuccinate N/F N/F N/F N/F 49956520 47404216 50877611 52456596 44386282 55199910 118081484 77898382 76249338 42841287 44247268 34934739 74305252 65026575 74329496 51662935 55103834 50948048 63185718 62963163 61329591 57622989 27296071 4357215 2809160 ascorbate N/F N/F 4761671 N/F 53846232000 54116132561 52163222218 53724219160 53863580529 54824055531 53095405615 52761493111 54476453774 53865361071 54706602570 53861904055 54746621833 52920673396 54700450164 57532368861 54770995142 52151853578 52638194010 53861470250 53706325888 51721252828 25150181441 10706722431 10499938458 asparagine N/F N/F N/F N/F 1363184993 1303516182 1261668170 1396278703 1319407945 1357690533 1327989418 1277133686 1301812591 1577321264 1508623160 1454953922 1291245483 1283276274 1350411101 1408724115 1263916322 1200609545 1346047599 1338244949 1369562627 1293121597 535969165 131327434 134154677 aspartate N/F N/F N/F N/F 286049363 270712007 250655738 265029681 207070941 253528082 511124635 195991369 188409024 288912398 274725302 260480597 180044551 186027454 205925227 224141106 211186462 218664016 248091967 248145545 244408228 244019624 120004093 55214798 52846972 aspartate-13C6-15N4 N/F N/F N/F N/F 3537960 3810668 3948895 3562932 3509789 4533079 3472454 3771152 3809026 3386190 3824806 4098606 3995644 3739785 3495835 4178051 3637304 3369262 3859396 3347133 3914295 3908654 2035314 822240 792939 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 ATP N/F N/F N/F N/F 382979797 311332447 334318352 551920425 444417050 564011376 391217943 530423007 515187966 503734646 505510427 487608910 546339764 520351095 563373236 484030323 515685357 447206039 455133417 501644611 480730440 327140479 71815871 16938504 11610810 beta-alanine N/F N/F N/F N/F 475755347 491650003 499100175 459448371 441381164 499457884 435194798 442937619 441106450 311618499 320045495 285064584 454758766 428892682 430386898 503825663 516333057 506020960 433398093 431660739 450146196 434901008 158700376 33708617 35438490 betaine N/F N/F N/F N/F 3400813219 3148230341 2762482524 3527886994 2676869509 3157732645 2852470032 3035959678 3007279943 2826150735 2628854300 2527136452 2926060018 2996557653 3400710604 2616301531 2506288699 2712572930 2816839026 2838560044 2902194691 2945571208 911630674 244333503 238505346 biotin N/F N/F N/F N/F 110380023 116995895 117590169 118866831 96411735 115576718 122226030 124861860 116699357 85762981 88061276 83329151 119860414 121049444 131037324 108165189 111460888 111993116 100708002 115999568 109373372 111566671 68948189 24406718 25295247 Butyrylcarnitine N/F N/F N/F N/F 313914156 302039243 287475112 327435780 254658202 308325579 379707831 518246842 506393571 167601052 178249183 159837101 536167905 559626885 546362597 306721228 312686759 334615460 338399006 355392022 341365037 349209050 115408862 30160252 31086539 C5 Carnitines N/F N/F N/F N/F 1366434922 1302121172 1315156517 1189559389 1006129712 1208039693 568782575 575102731 525669060 255821855 303367912 244106998 576522279 618348757 615804806 1156094515 1229666252 1327724456 882678737 899195975 891321774 900257104 312891377 80444844 82440227 cAMP N/F N/F N/F N/F 3378073 3348304 3444752 3741730 2753725 3876017 2943798 2374166 2222021 1872778 2193698 1631482 2156905 2206162 2017535 3025148 3493232 3749358 2515105 2699440 2656011 2868321 795279 40146 61490 carnitine N/F N/F 249161 123056 2008002046 1951758952 1901988229 2248758630 1898115366 2335634192 2081070949 1549625982 1502021148 1968511670 2161340715 1979380814 1467465419 1518187999 1580095950 1724007810 1726460427 1924692502 1817394790 1873515902 1853332999 1818859795 585821180 163576414 163531686 carnosine N/F N/F N/F N/F 119988209 101738864 82965941 126628109 94237341 102142744 83590083 86846259 90588960 79720577 74330217 70359161 81160752 90104928 99419404 102844493 98730209 90534367 92331054 92706316 93968907 91911256 51767831 14812561 11728367 CDP N/F N/F N/F N/F 2996733 3094118 3189621 2170583 2326382 2328446 1905020 2458471 2433590 2930735 2717355 2671806 2528688 3038452 2516515 2140708 2070293 2237848 2332326 2513820 2588035 2376944 867586 187671 245378 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 choline N/F N/F N/F N/F 15382817 13796483 11973468 29688763 24462379 27179440 16969838 28452871 29519958 62543312 55911071 54172451 34989117 36012326 40283523 21920232 21471072 21307113 26521445 28577447 31842979 31028241 10267126 3835969 5429026 cis-aconitate N/F N/F N/F N/F 36601507 34458785 36342918 42179890 33178358 39314097 11400612 28378570 29133908 33250932 37927336 33733539 30244754 30565465 37334750 31560614 36247700 35851547 34765460 36028681 33799329 30362023 11712647 3543477 2811569 citrate N/F N/F N/F N/F 1088424611 1081955468 1149163414 1171737108 1032303807 1171447926 408268237 821934832 843104528 1004666285 1066552274 1015264680 845472445 864197044 983286148 1034195515 1127326937 1051373038 934489371 1009265694 971189623 938601219 215639903 6281428 8031007 citrulline N/F N/F N/F N/F 57190575 51091343 43651557 58725909 43130915 50174299 59823735 62020345 57070448 69844161 56519747 57187375 60141752 60124180 67955733 44258367 40912033 43065384 49369757 55811981 53102501 53500364 25592955 8078380 8273701 CMP N/F N/F N/F N/F 581959 570239 646564 294352 301095 401756 440544 487943 450387 427013 362954 434877 1036870 565738 575801 299149 311495 367431 475312 461497 482099 442336 193753 47744 42743 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 Coenzyme A N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F creatine N/F 333470 669048 315077 26425465651 26484295833 27110664971 24860026860 22523759670 24723569391 26628876158 26642569813 25511240949 17011224333 16790989100 15933111899 25759770751 25815684203 25763664649 23821555292 25012117418 25531094430 23359616203 23671445679 24739829633 24556835868 11687944098 3539214431 3837196583 creatinine N/F N/F N/F N/F 523742755 458431596 403449839 551551215 373551460 464469067 403968129 442656912 426802301 395073686 379903003 372215892 417319667 459048347 525988440 445422838 412796869 415109977 419561853 426573903 436541659 437531334 363333283 115880074 121601519 CTP N/F N/F N/F N/F 44375965 36107913 44397124 38596877 32364325 38933608 27144681 36982292 32336136 51723155 52607319 51711963 33761498 39734880 38188670 33248078 34167895 34299979 32986041 40288660 39830933 26896884 6348249 1843727 1326006 cystathionine N/F N/F N/F N/F 231037427 238148487 252497752 161350841 155544217 167781824 237339013 173560642 142935751 117912235 127986952 128356053 160274922 173767458 150277035 152327516 165470543 200313894 153120618 165325324 176807538 185190052 58210723 6159055 5581978 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 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 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 cysteine-glycine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cystine N/F N/F N/F N/F 18358822 7201962 8533744 33954317 11672769 12387950 16847432 19299060 89266182 28226181 26504288 16797612 52866407 18398337 72868782 64051977 33390807 6872426 92312391 35895014 17577854 8011636 10472626 6281701 4437782 cytidine N/F N/F N/F N/F 5239633 4294143 4256450 1468831 1006249 1077168 1789484 5452913 7334953 1421589 1288319 1300358 8449075 8058903 8854156 1000449 761885 1039393 3845664 3630268 3598929 4068227 611887 89321 N/F cytosine N/F N/F N/F N/F 24280283 25609134 24507904 13591884 13906147 10977234 19773588 11833972 17347501 27514052 20102453 27476765 10705843 16229859 10749295 8762119 7200795 35077741 9580298 16560328 20519301 29564581 3531529 560731 604835 dATP N/F N/F N/F N/F 3250182 2967932 2852276 6285766 5144525 5942858 4897941 6091191 4892351 5752775 5841424 5470759 5304177 5551118 4824658 4813289 5033489 4902042 3756465 4847881 4741682 3629079 741726 159931 N/F dCTP N/F N/F N/F N/F 4133526 3058222 3594377 1639799 1390777 1653611 1319637 1813178 1487003 1888186 1813672 1947969 1617650 1683676 1718527 1460173 1524845 1469597 1730745 2002556 1924531 1276721 290064 61976 N/F dCytidine N/F N/F N/F N/F 21377573 21674661 19247742 16537648 14251368 17813428 34325760 34578938 33160481 17640658 18544492 16910272 37202173 37636352 37618379 15365524 17704747 18516330 21817895 24440040 23837901 22982080 7440902 1630615 1567730 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 dihydroxyacetone_phosphate N/F N/F N/F N/F 24362822 21663881 19141309 33884145 22573194 34772895 41179524 47059799 33938856 14226446 14173966 14805173 21105656 24712735 36277105 15015400 21876755 35158993 24467933 26043784 26926741 24552408 7229229 1390585 1323054 dimethylglicine N/F N/F N/F N/F N/F N/F N/F 22501478 N/F N/F N/F 18585916 18856171 34666995 N/F N/F 18241619 N/F 21029394 18683498 13678417 N/F 17223332 28692988 N/F N/F N/F N/F N/F dTMP N/F N/F N/F N/F 546077 656398 466311 1238174 991877 1014296 1179957 1211821 1177127 1076561 1183762 997855 1015280 1077265 1179208 842595 814510 1133082 792200 1105698 980610 733342 219268 45994 29229 dTTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dUMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F erythrose_4-phosphate N/F N/F N/F N/F 793648 1132471 812453 1393033 1116074 1349508 N/F 1361619 1268700 1099006 1444040 1226148 938400 1240661 1125206 1141983 926577 1360566 1243207 1138406 1274866 962967 N/F 141303 N/F F6P_G1P N/F N/F N/F N/F 24065610 24655052 23794849 30888087 27625084 28695807 24820890 33515518 31335751 38437630 39607157 37116931 31544119 32930629 31637332 27541389 28822676 28941752 29918593 30426758 30615140 30009005 9394843 1377215 1487396 FAD N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 11437044 9451319 7746180 12195414 7870451 9848114 7084950 8881493 8284590 8236406 7857664 7466426 7842769 9239187 9933394 8772248 7642600 7791107 8465143 8816332 9209424 8831236 2685077 660256 453565 formyl_methionine N/F N/F N/F N/F 11916723 12352309 11463445 11144596 10127211 12134019 11952309 14799493 13561179 8313276 8570584 7432908 14258541 14600079 14915788 11541288 10930802 12274588 12123671 12183917 12274291 12555861 3952918 1062902 1229558 fructose N/F N/F N/F N/F 21118851 18898632 13844713 28840574 15892721 19558924 13063593 17619674 21608872 24261112 18107104 20143712 17114176 13732101 24895260 19512534 12330649 12178632 17567123 16007395 18180060 23307495 10462936 2427143 3531795 "Fructose 1,6-bisphosphate" N/F N/F N/F 46587 48483185 46060867 45054998 58051393 49002739 60190684 60981042 71598202 66631304 29649233 29935295 29690901 67107262 73055530 74599531 43767517 52142611 57415637 44505244 52809688 52979740 45393153 10416371 2673898 2714551 fumarate N/F N/F N/F N/F 103668378 100590019 92784461 114085319 100207406 117663683 152616128 72495087 67481585 51909555 50810740 45928295 62399437 65157849 64034060 127736780 135239855 139038143 87189720 94931905 94405506 83932843 41297736 18790670 16269149 gamma-aminobutyric_acid N/F N/F N/F N/F 264613289 251895432 260631221 251638225 216580635 257684954 165155523 270524381 293788461 182045549 200284974 172129930 296629095 270942081 291834073 258505521 275142264 208941870 264682896 245660514 256853135 249733809 60552754 22463127 25468216 gamma-glutamyl-alanine N/F N/F N/F N/F 2533070 2440091 1649484 3028233 3934630 2452823 1336969 1889754 1527348 3145454 3428881 1602702 3803173 1541651 2603929 2321618 1899796 5819202 2338237 3219283 1516151 1276551 481996 172418 332987 GAR N/F N/F N/F N/F 72912474 72090092 86111131 459576 347934 364754 143889 120857 67918 N/F 55664 N/F 91634 155161 83784 259258 305420 285497 13458760 13117997 13449900 12892341 4724743 1079444 1036874 GDP N/F N/F N/F N/F 2360171 2452199 2450740 3796520 3292509 3718245 3372681 3727861 3757618 3243067 3138837 3006859 3466363 3969022 3615674 3416868 3338037 3245118 3021220 3287375 3278524 3050017 1114179 322454 318254 glucose N/F N/F N/F N/F 111092549 108568028 87301802 118503603 90134234 102818054 77382765 85483868 81007751 108686378 106537169 100734333 74797110 88245034 94723538 84503194 84903743 89232568 88240810 90024101 92006477 94588884 37487247 20522513 21987985 Glucose 6-phosphate N/F N/F N/F N/F 23883774 23982552 20295876 33551263 29158813 32714392 23634736 33704718 30750085 30549261 32855558 28795599 32454596 31602507 31047750 28302642 29042513 29337431 28140774 29141148 28863418 28128498 9902830 2831456 2604025 glutamate N/F N/F N/F N/F 1551768069 1558904960 1557690654 1482362118 1236518093 1578527854 1273911799 1151012271 1154936613 1471033650 1518848624 1395792735 1205430150 1197415742 1238151373 1367591413 1383649039 1455381564 1358065563 1380356679 1358654981 1364928896 550329692 230003256 230953009 "glutamate-13C5,15N" N/F N/F N/F N/F 3743714 4302242 4111992 3460394 3603823 4259184 3947723 4384760 4446987 3893921 4178794 3775266 4532539 3937647 4262182 3995163 3933839 3948158 3797354 3805189 4250793 4178947 1523858 516551 708741 glutamine N/F N/F N/F N/F 8292558052 8139224725 7671165900 8701759747 7630375974 8159211328 8630797442 8698129205 8715611640 10727146158 10152225639 9864737900 8750548393 8724253034 9225457716 7797552181 7418789610 7311264298 8304572189 8682032582 8525729285 8455900365 4262799918 1528989346 1469299399 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 glycerate N/F N/F N/F N/F 81735074 84548671 77507832 78918548 80002632 82335862 82756593 85454222 85187773 75129381 88670536 84185251 87524890 87563196 93919922 90367859 90846527 86667923 83380995 83484089 84533268 86294948 26082185 6205565 6148133 Glycerol 3-Phosphate N/F N/F N/F N/F 13671355 17021535 15321869 19483160 18685846 22721271 24530904 23277336 24397897 25725917 26908690 24808589 22652243 24484081 23655102 12877041 15173404 14238749 20425381 19099663 20179222 20016161 7336330 2485223 2375114 Glycerophosphocholine 648333 371882 513213 311345 3475281082 3184925006 2725504686 6417197399 5174208290 5850871873 3690610438 6080862090 6534081507 12708111889 11392511612 11102867504 7317914362 7255959668 8039647212 4685966406 4569434022 4550380799 6000069342 6125413054 6300838756 6183646211 2265864048 550045637 566457463 glycine N/F N/F N/F N/F 38294806 38060412 41024621 40562625 32323063 37589141 44820788 44044906 45522717 49629577 48558298 43843874 47878553 47296877 49814423 33443251 32165197 33286914 37777702 41856393 36707624 40791778 12969103 4059901 3748977 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 GMP N/F N/F N/F N/F 401338 326533 303745 844650 641448 857542 653688 847369 868402 704375 656981 633404 819438 848700 940124 686752 627882 625817 710771 649764 741184 634493 239590 70470 58573 GSH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 GSH_Ellmans N/F N/F N/F N/F 668257133 692364359 690829016 755682110 645389879 805708465 463925734 496263324 457682576 594590390 605756670 559548840 449152387 460827672 460597037 646800757 681967483 739197025 563524352 588663448 591771541 605831615 125831872 20642384 19592718 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 GSSG N/F N/F N/F N/F 98209195 100171622 85927577 109538109 99868500 142704766 13267791 17324859 42907419 63985051 65869812 58846576 41173760 34828721 52359650 68912488 94241058 84645275 80777792 71226844 69103709 55574959 19478626 5770949 5213280 GTP N/F N/F N/F N/F 12965432 9738178 9749045 32542224 26112373 32954563 19860551 29404445 25502226 30793710 29797606 31857988 29271092 30852424 30864675 28464098 28767447 24976555 21477484 26424119 26310954 15672530 3653630 1284876 781657 guanidinoacetate 14973 N/F N/F N/F 1922515 3367130 1711363 1268642 1734156 1808008 2104260 303803 1444864 1385203 1137776 980151 1167170 1372272 2044994 923211 1391032 1727476 953248 1384901 1804561 2033596 228336 63247 227226 guanine N/F N/F N/F N/F 9890011 11855309 8376532 13321498 15683927 10884349 19804414 11943487 18349108 20644844 16242194 23345659 10244161 19126453 9381330 8108665 6510150 39852162 8241050 14373255 18659928 26607891 5938950 905196 1283601 guanosine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2223337 N/F N/F N/F N/F 1553828 1884877 3279826 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 N/F 2517089043 2344460663 1986708183 2620048404 2083369147 2209220366 2404842445 2587235240 2417844647 2926232567 2648405679 2658641184 2464164903 2586586175 2891877686 2002378344 1782759978 1862806244 2277287877 2397547924 2411800072 2439415569 1137263256 326783207 268592077 histidine-13C6-15N3 N/F N/F N/F N/F 93136904 99102253 92551267 93414721 103445515 91064490 80120875 84981056 85694378 103211760 99978117 103107631 80937663 83890944 86327951 93006540 96528165 91527764 88136308 90915660 92837641 86220596 44986857 13366585 10779391 homocitrulline N/F N/F N/F N/F 7197953 6672028 5949669 9249221 4937016 7265392 4364177 8948381 9385311 7936083 7921678 7362702 7283630 9923007 9726109 6615864 6006662 5336236 6199048 6703188 6680437 7051472 4290924 1351396 1080509 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 hydroxyproline_gammaALA N/F N/F N/F N/F 217517889 220219546 211759739 220018284 200481702 216954304 252190633 215259905 212706442 264477034 263239179 255652836 212772325 221974048 220827983 192885803 194635552 202284046 204298112 215540372 216731917 223149133 91959521 27237356 28118054 hypotaurine N/F N/F N/F N/F 75675175 89430562 89107341 77012550 79097593 90682244 113557070 114908837 79785094 59026195 56412164 58866901 81961114 76181081 72831821 67074907 88366325 94329254 74978384 83237369 78584042 82594954 28085898 7820461 8245868 hypoxanthine N/F N/F N/F N/F 979885 1116742 843051 1181253 1146235 1438392 798895 1038979 1894020 3015300 1392600 2595378 1517516 1736638 2360594 1540866 927494 1052051 1495660 1523314 1705557 1380013 669533 206860 245936 IMP N/F N/F N/F N/F 2920403 3184690 2588406 7410780 5469997 6847187 1748087 2804253 2749055 789053 1004128 841026 2872137 3188279 2619111 6169422 7028572 7139059 3220817 3810648 3857016 3416066 927527 308533 165899 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 inosine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1000385 1880118 479623 N/F N/F 1714828 1580349 1753910 N/F N/F N/F 682326 N/F N/F N/F N/F N/F N/F isocitrate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F isoleucine N/F N/F N/F N/F 2408601175 2211617093 1903522667 2504002010 1681485652 2097375040 2313371851 2732010946 2537773877 2477880626 2284266397 2251778448 2287434026 2737859768 3055355722 1781729349 1723952443 1884708063 1994526378 2188093052 2248082639 2342698259 596866734 121310520 136192753 Isoleucine-13C6-15N N/F N/F N/F N/F 47186330 50372006 44341356 48624596 49395623 50265661 45639733 50838948 48620219 42564598 46006865 49775745 43912969 46572230 50274096 47926742 51594991 50074047 42935725 46296138 48260975 47995933 14063518 3228653 3869211 Itaconic Acid N/F N/F N/F N/F 136900983 150431791 145323452 125100809 142003742 119438269 195941747 168245924 158831631 107496146 120084933 111080733 122246550 138271389 117486183 111080376 122967359 191016208 114367371 118194598 142594057 149444715 69904321 16028496 16954176 Kynurenic Acid N/F N/F N/F N/F 9465362 7395539 6614726 8209780 4937575 6756358 6830764 8682267 9037116 4333226 4317559 4192014 6857821 8429969 9085155 5568932 4946257 4647226 6023199 5632510 6450860 6714957 2544822 1085040 858986 kynurenine N/F N/F N/F N/F 75016079 66467481 56101614 76859003 51647657 66048881 82173457 85445615 81859727 77051459 70349687 69877086 81508994 82427439 98389382 53436231 52119177 57062530 67786408 71610551 68668333 68601083 10835291 1834821 1924038 lactic_acid N/F N/F N/F N/F 15405486488 14213866378 11508193639 15383890788 10914663779 13000598422 15590509681 14557376754 14131311603 9035354771 8290002095 7964944936 13482551940 13891459667 16359904505 13749188084 12828206033 13970471277 12902553226 12964378817 12672644575 13074689811 4840853997 1330987893 1357060359 leucine N/F N/F N/F N/F 2443529260 2176560232 1888163025 2416895327 1653209554 2083016591 5537092061 2793132657 2546020229 2534901818 2461219328 2336185025 5232827289 2789693328 3173176750 1683235880 1678278417 1861928929 2070373495 2273971198 2410945161 2273375392 604335194 125951581 133835332 leucine-13C6-15N N/F N/F N/F N/F 50038619 53970099 52811365 51238662 50764436 52835288 51211871 51781862 53175040 52191582 52458059 53963869 53216957 52299169 54080588 48540483 52726229 56866360 47089748 50576082 51552765 50080660 15240794 3348160 3916100 lysine N/F N/F N/F N/F 563695062 492712405 395376304 600669490 403970635 449568739 496063962 584766348 608562702 605025662 555010753 527554794 607215736 603354356 741851692 462402433 420589653 394769599 511286511 542023333 516124531 492339519 118899788 31193961 21687421 lysine-13C6-15N2 N/F N/F N/F N/F 15798736 17708291 16529882 16392581 16284781 16023526 16239587 17119622 18331638 17412068 17181926 17521371 18173835 16804008 18502897 18244051 18826395 17823526 17083163 17686341 16505738 16587034 3742729 891144 686753 malate N/F N/F N/F N/F 1032761024 1024625757 998725064 1223792901 1095414248 1275395778 1582133004 760745920 725570332 542279554 588637919 520331288 698419726 678223609 672459100 1347973322 1433662473 1451541867 1017835990 1001231674 1002091784 960845063 481491349 222479332 196178881 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 methionine N/F N/F N/F N/F 1021209398 922245412 819888654 1071498992 776073175 929195870 1086007252 1189139391 1160901803 1200278168 1108121494 1076446903 1169877615 1276680412 1376825815 773536547 735793152 871498036 900068892 1008069250 1033263966 1047379360 385515643 89861261 96368185 Methionine sulfoxide N/F N/F N/F N/F 96825430 89758056 72554196 92407910 64831320 77780778 81385849 81952902 93955641 96245692 91241888 90337872 91122811 100153461 104672055 78514402 73585396 79852128 85902231 86374106 88238194 81307588 15218065 3377535 3369243 methionine-13C5-15N N/F N/F N/F N/F 54729172 59328213 56959087 56230486 56169570 57138112 50127914 55346540 56252413 57117207 54587937 55440139 52772747 56067631 55566062 54215826 56257782 63957056 48281989 53796036 57082945 58027509 20433926 4702682 5133777 methylthioadenosine N/F N/F N/F N/F 745488397 619084954 546431243 683628041 468054185 609622203 573896031 600522341 564756767 341415207 336215071 313050980 546845251 631915599 695334237 550211077 549774444 582104456 524366387 570834478 591385730 576977769 231210451 60404524 64329925 myo-inositol N/F N/F N/F N/F 881427641 889254556 913908127 900212124 748522063 905318277 814555450 767959718 777769566 794204315 797111729 770339464 751841919 759843241 794395641 852833676 869523820 911223782 875521650 832725665 832974004 786940168 260103651 132611586 152414774 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-acetylglutamate N/F N/F N/F N/F 9455801 8899645 9065258 9261864 8022550 10116100 4700899 8119480 7406246 4422771 6025081 4438278 8593861 8739296 8594866 9416429 11097953 9751335 7412776 7838748 7965190 7634897 3569882 1441038 1538666 N-acetylglutamine N/F N/F N/F N/F 11098240 10608411 9945203 9936109 10814590 11522724 11966663 11154091 12778859 9554416 9817936 9520999 12519173 12693193 12552998 10110995 8829250 12188978 11765558 11295423 11119450 9987700 5468283 1612564 1639573 N-acetyllysine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylmethionine N/F N/F N/F N/F 5679839 5339031 4769102 2664698 2447223 3560454 5388767 3893539 3173968 N/F N/F N/F 3155143 2832392 3455425 3774987 4909835 5857778 1752811 2548953 2773962 2324755 870993 N/F N/F N-acetylornithine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylphenylalanine N/F N/F N/F N/F 2144514 1462281 1713744 2057991 1046279 1743719 1295888 1898486 2153117 1157420 786550 850209 2062899 2158617 2334993 2091386 1096728 1682631 1501209 1453456 1777799 1555961 646005 98357 249975 NAD+ N/F N/F N/F N/F 475226146 483253251 499713456 497179793 462563019 526957496 459076420 487094743 483757639 405485773 398632216 367960995 493695011 470670772 511309199 466286642 486714757 508677543 431802721 479026101 481853134 449020027 157815928 47022040 44421542 NADH N/F N/F N/F N/F 5419885 7433797 9519933 14660178 9959979 14926619 10191679 17052439 17922081 11040512 10583363 8328629 22570614 17546537 21931233 18795574 24739014 16459606 14851836 15384600 12026104 11698140 3169867 1579416 1286013 NADP N/F N/F N/F N/F 12699526 10805490 10650440 11188227 10189935 12396119 6123167 6997406 6430494 8192144 6906267 6626873 5130930 5401066 5631350 5944357 5808725 6710315 7602037 8172825 8228240 7682431 1886598 473993 362586 NADPH N/F N/F N/F N/F 6634927 7970935 9370259 9515255 8238826 10908927 7968776 10296049 10332048 14912783 15003640 14952217 12181282 11997375 11847896 14809100 15782497 13618813 11403708 12050383 11614822 9607989 2951328 844606 609766 niacinamide N/F N/F N/F N/F 565242458 487843656 438186162 625925437 430810597 528958265 453521211 404272763 363020541 444485026 400631389 393089697 323310797 386875805 422793262 268932743 255396969 266867157 303333630 361830811 374890686 354628773 155855366 41614800 44997676 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 O-phosphoethanolamine N/F N/F N/F N/F 3153785 3474710 3407766 2870857 3237851 3574694 2612508 5737709 5111836 2853996 2734661 2826914 4350723 4632010 4384421 2732354 3182599 3109547 3354631 3562165 3326651 3216644 1152883 212712 306109 ornithine N/F N/F N/F N/F 106727435 92826466 78511173 113553098 78667607 97736975 97444567 104813625 97846917 98054041 94339237 81649233 91443101 101718807 113549783 94760131 90946756 87748516 96521271 99339747 96219644 96594251 34688972 7956289 4919227 orotate N/F N/F N/F N/F 7948415 6861503 6310786 11647850 9415048 11164394 4028730 3680389 3348964 4311666 3798583 2867290 3642588 4885947 4753637 14961985 14569474 13240814 7039685 7111007 7735080 7653880 3013558 834753 676452 palmitate N/F N/F N/F N/F 64312335 63943215 65724595 63993499 67056050 64393891 64913930 36007978 38831696 53284929 57772070 92440284 33304284 30793413 36218825 112721683 84092804 76193901 55692200 59783632 57973269 60270034 30959289 11952417 19024883 p-aminobenzoate N/F N/F N/F N/F 3041251 3392171 2070015 3156520 3514208 3027331 2234115 2568606 2422879 8010003 6417954 7001451 3273112 2733729 3056129 2505513 1648285 2401180 2738867 3157837 3294290 3289338 937250 N/F 200042 Pantothenate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Phenylacetyl glutamine N/F N/F N/F N/F 2108158 1560590 1460037 902599 379000 609299 1254262 1715101 1269341 408431 428354 N/F 1109556 1289085 1232158 549410 486874 794855 N/F N/F N/F N/F N/F N/F N/F phenylalanine N/F N/F N/F N/F 348704935 331190100 296492287 398349726 279110643 311909166 459298188 477299221 442772652 457677228 413137676 427831241 468901668 541016946 530335444 274124688 261219916 276870172 374857438 395356863 356760535 386109829 192337693 51356585 51577240 phenylalanine-13C9-15N N/F N/F N/F N/F 148603028 168532417 162962710 159483963 166574734 159991253 150913052 158547416 161927040 158671242 158180919 159993002 157434313 159433765 163830136 159731820 176348488 169089808 141187943 159973581 165374880 157144003 53296730 10944695 11181686 phosphocholine 107343 N/F N/F N/F 36985306901 36334656698 36170903994 36326216649 33508130718 39080977158 33165051552 34282515536 32863405546 33433985008 33785414314 31685249439 35891498098 34181074752 35362669570 33927500713 37378833239 40199829509 33009698829 35407343652 35016316605 34597876638 14072698235 3714117467 3842886180 phosphocreatine N/F N/F N/F N/F 1176857331 1228908612 1220666007 1311046750 1211937575 1435955419 947178277 958939785 982141734 1154128770 1214318864 1191676274 1001181755 1020118474 1053136381 1213261659 1367176310 1369123836 1169920871 1128188262 1172427526 1120395614 442315472 129898627 123679882 phosphoenolpyruvate N/F N/F N/F N/F 63932614 59070135 65579759 63817023 45246508 59881402 60315237 50990068 49396304 26385098 27157573 24007621 44572775 47341337 51220247 54103477 55056636 53273136 52315752 51326361 50370065 43840205 5584813 589521 486803 phosphoethanolamine N/F N/F N/F N/F 3460052 3388020 3411914 3479203 2969103 3579186 2551607 5780654 4883515 2848395 N/F 2889552 4088910 4381672 3907434 2777610 2886701 3290527 3026046 3514190 3033149 3562482 895257 234275 216163 phosphoserine N/F N/F N/F N/F 537486 605998 544543 515609 309404 486165 1318329 348027 543318 472015 895938 683125 623851 803640 754212 460311 345985 508130 551097 784964 598476 381323 169532 32682 27177 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 Pipecolate N/F N/F N/F N/F 14006888 14688458 12283267 13654658 9289248 12739514 12691813 14944590 13431528 12604751 11282958 8160327 13852254 16086983 17482082 11782052 10672357 14096459 12985661 13044937 14031187 13909744 2916914 548347 645780 proline N/F N/F N/F N/F 7904167959 7636825122 6854867868 8232922352 6626677037 7976989626 8216139981 10050088190 9822402422 9270459770 9581766100 9403689401 10479460181 10487527258 10864642998 6766003910 6726154916 7255610425 8300349594 8698775695 8602889564 8416506291 3076435567 724731267 763950823 proline-13C5-15N N/F N/F N/F N/F 128938631 139075093 125391544 126973340 135885004 135215648 124950759 117699435 121461621 115845915 116735691 123755124 117179568 116093238 117976400 133035998 142386276 141951554 118549945 126471712 124969826 121519605 48920818 12280884 12881899 propionylcarnitine N/F N/F N/F N/F 331560646 305807634 314059103 309011016 248550878 300153605 217209985 133844729 131238155 78116418 83080521 70120884 140292890 142205394 157899227 267543147 293925240 298404368 212135974 205107937 207909286 215185336 107160463 35081335 36596386 PRPP N/F N/F N/F N/F 777135 950335 677494 375775 425020 296705 552379 419952 228660 498314 336342 567289 168765 612094 144631 108016 96469 1119494 150937 370261 627139 495897 N/F N/F N/F pseudouridine N/F N/F N/F N/F 6672575 5832326 5185046 7528707 5070032 6106582 5234482 7894553 7404849 5024653 5018843 4510529 8090570 8250245 9100535 5452873 5471872 4832380 5886367 6321758 6080238 5871371 3289001 994145 1208712 Pyridoxal N/F N/F N/F N/F 54557491 51739043 52200278 57557628 41146676 53281316 51296622 51825753 49226745 40338337 42275712 37619977 48309881 52395126 55400066 45553071 48824839 56879390 43973821 51114030 50278901 49858161 18287633 5234948 5597915 Pyridoxine N/F N/F N/F N/F 1281810253 1128445586 941122827 1320230106 886214956 1085750999 954592605 997516472 961751767 948827281 888752601 835411368 962552680 1064738505 1192740034 1026805474 982354383 1067533885 984238161 1025987726 1031880582 1034305198 351190037 99378197 98520455 pyruvate N/F 277910 N/F N/F 62610947 55023213 51343929 60000350 49546749 49654037 88171456 50378017 43503016 39554889 48883866 36219104 25588837 40954209 50829352 46488205 50795289 62412233 43131552 51431657 42105478 66969480 32175254 16431807 16215611 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 Ribose 1-phosphate N/F N/F N/F N/F 3257940 2851786 2685261 4385907 3151431 4571996 5620387 4267174 3550374 2038259 1948315 1957142 2999647 2979209 3370457 4016335 3963526 4760193 3712176 3509104 3388433 3560778 902989 218410 223432 Ribose_Ribulose 5-phosphate_3Me-Lys N/F N/F N/F N/F 5968196 5699206 6016002 5277607 4344241 5376015 4730051 4422655 3896514 2710709 2278730 2247830 3427757 3674565 3977917 4415224 5252675 5998648 3987850 4863559 4585304 4331931 1338326 279063 222671 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 S-Adenosyl-L-Homocysteine N/F N/F N/F N/F 18360281 19065657 18188915 15814369 16563891 18975853 7835915 7760935 10284200 25546107 24833464 19094334 19279312 19151585 13434294 15919567 16716191 16403520 15690015 16948183 17188707 16774470 3075801 564109 628388 S-Adenosyl-L-methionine N/F N/F N/F N/F 539352822 547802197 540700331 530461098 496316622 548886377 813499661 1005209056 1021134351 1467990851 1389678575 1376119035 1058369539 1016892795 1047191368 455015833 486097482 459552298 797717445 803812708 824368415 822520478 515857874 206475759 169973552 sarcosine N/F N/F N/F N/F 5300989 4287906 4030059 5341669 3084662 4988355 4249574 4161908 2786957 1810106 2245408 1894485 3392619 4237950 5052257 4175843 4304253 4862017 3051197 4136354 3858661 4608761 1341476 223775 195719 Sedoheptulose-7-phosphate N/F N/F N/F N/F 11013119 10843679 11071632 12530857 10894976 12616714 12008607 15159571 14982269 12999190 13725132 12282475 15887277 15877810 15451466 11546716 12837382 12625888 13442893 12893905 12905799 12797492 4478806 694211 510075 serine N/F N/F N/F N/F 94619200 92124024 82872707 102763334 91696321 98415662 129885424 113169419 122610758 152544559 142561090 144502949 121556984 122811536 136017322 86543088 75665704 74870438 106365502 109938314 108790423 106797105 31935199 7025577 7295652 serine-13C3-15N N/F N/F N/F N/F 441031 227625 991629 902096 943757 1267511 1175889 540478 1795485 1012646 300025 621700 641563 814204 698201 1091173 242989 1060421 1169026 965568 597894 1253121 268656 78853 22270 S-methylcysteine N/F N/F N/F N/F 1360056 1191220 701234 1413545 706504 1130586 1529763 1527532 1053116 1117547 1110997 1141499 959469 1126613 1470815 995089 909506 1331061 1136346 1159198 1049698 1055389 192103 N/F N/F sorbitol N/F N/F N/F N/F 198873361 173133645 135595620 203453163 147188447 166265322 141029186 153815206 154165769 159007268 139827359 139404862 147906976 159630331 172854612 156347326 143398825 146273753 151565392 156642914 154949920 156106275 55609726 18190144 18039608 succinate N/F N/F N/F N/F 76909036 85127302 68782096 100504044 54589457 67081185 58929063 61118864 64305486 61720774 67643202 54954191 57495567 68126128 78267601 85760793 67230344 72967746 75949477 75800698 67647157 59807111 18767351 5977721 5474846 taurine N/F N/F 203999 69195 1401515517 1477151870 1433771565 1460657106 1282390586 1498820404 1337131727 1348592904 1325793261 1063579648 1127306700 1040016653 1378599592 1327915871 1353404540 1383469903 1432635250 1461102014 1311820469 1321477578 1364476162 1293493908 529342047 186808081 175287444 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 threonine N/F N/F N/F N/F 748578125 636945574 523339508 769188874 508169060 629464410 658438360 644376028 598868428 899275699 755088116 705655031 574115905 650955701 804147958 554450624 514547853 523028356 553075972 623806035 685151273 653171712 149369796 33198400 37932746 threonine-13C4-15N N/F N/F N/F N/F 11837628 11196326 9810208 10143751 10139126 11717164 9648241 8475132 10339312 11046760 9241604 8325293 9930870 9824530 10884586 11322714 11494226 11344749 8847371 10662631 9854536 11172450 2515219 467412 661458 thymidine N/F N/F N/F N/F 64168 80433 34744 66067 39521 32932 92123 99272 83481 169529 124769 112322 104176 108949 102423 55338 54429 40232 81890 49109 81869 92380 N/F N/F N/F trans-urocanate N/F N/F N/F N/F 44256110 46648321 34464098 61008235 45162684 70637128 53090425 35884638 30599132 41755619 29969247 36025789 52344474 48587267 40282116 91840945 42058415 59305512 38992923 46584166 47899087 46854302 14892266 3944086 4191597 tryptophan N/F N/F N/F N/F 550000381 484278965 417767122 552505114 400856322 476987425 608786502 677310801 698646237 708978340 628589128 619818789 676997183 712417640 780565903 409468092 374820236 451424229 546482081 551907700 568325388 571745841 167266087 36996194 36624118 tyrosine N/F N/F N/F N/F 1003787669 935751329 802578581 1029875303 767283377 907788823 1172363019 1156699711 1125289108 1026965051 1079330087 1053203312 1134905779 1201433628 1294739460 811867312 751814219 821774180 952627318 1008122973 1014437531 972169799 319691663 86700839 89327888 tyrosine-13C9-15N N/F N/F N/F N/F 42197687 45778403 43020521 43010485 42473059 44769411 42275909 40579845 42623315 37863328 42978962 43454758 41431981 40501455 42879394 44576997 45146131 47686811 40070861 42338928 44010906 41279030 12916565 3450776 3362529 UDP N/F N/F N/F N/F 29709046 25944443 28564471 20688590 17099345 19644487 11823930 15845089 16805656 17496076 17579281 15642118 16627758 18093267 18340589 17192686 16223267 15267074 18108691 18589413 18997112 15371165 4014292 902794 885157 UDP-GlcNAc N/F N/F N/F N/F 139166523 144233578 138080449 161286056 160918261 176403508 147380436 168632077 170687506 205203762 216679011 207765738 196133780 187625902 194417138 131825151 147461975 149083201 161471034 166726066 165738871 161313313 61554429 16054005 15679399 UDP-hexose N/F N/F N/F N/F 239934497 226174541 241873687 218946645 188718449 224022189 175056632 207863738 201591213 307313046 315130393 291320068 215224007 215679104 221455757 213579170 231266707 225960716 226751080 226240806 233024932 206604815 62622314 11071429 9784115 UMP N/F N/F N/F N/F 7578051 7766525 8777112 2932030 2438027 3172192 3324618 2751893 2829696 2446693 2475583 2368050 2605369 2595228 2866397 2248419 2301249 2381460 3564153 3606914 3555317 3597944 1358448 322773 302361 uracil N/F N/F N/F N/F 9990289 8824312 6628185 7156534 5257712 4463121 4318874 3929027 4031885 3076032 4481438 5726222 5077817 7455504 3545698 6083892 N/F 8544471 3579577 5603688 6645011 5420269 N/F N/F N/F Ureidosuccinic_acid N/F N/F N/F N/F 4277950 4538031 4177413 5836516 4650101 6411146 1223566 626869 486853 N/F 455546 N/F N/F 577413 434263 8008555 8535539 9144459 2843824 3154319 3455372 2910302 1809097 705352 692137 uric acid N/F N/F N/F N/F 116436261 101993692 89066068 118571689 93028088 103891930 92579515 95983821 97315358 90614031 88840915 83527865 93176157 95255800 106176908 100879922 98042487 91387312 96662700 96587318 97736438 93801131 43114102 13539297 14464209 uridine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F UTP N/F N/F N/F N/F 260791536 206007070 261447827 180099899 144581672 188012349 106456568 131929287 120748931 180315211 197777958 172597866 127875801 134808766 138809938 157357815 168423678 148442101 153741355 180741861 170802234 111753069 24529785 7045775 4722943 valine N/F N/F N/F N/F 580651681 548975879 457049727 620979599 408604722 517576932 700352000 750756644 694610071 708124794 700089390 703671501 750809117 801344491 812469713 449234437 402904078 438054938 562273907 630219504 611541614 636776512 172790134 39454360 37844389 valine-13C5-15N N/F N/F N/F N/F 20110713 22040616 21231335 20930961 19586872 21061678 20450045 21230151 20044245 19697519 21216644 21109147 20785131 20879602 20570780 20831537 21039486 21556452 18837208 20761132 21425063 21104355 5747595 1279689 1456623 xanthine N/F N/F N/F N/F 73999654 66853992 56186774 81332594 56851994 67744797 61174358 65563831 56491701 55790805 53741313 49934160 59608284 61790497 71197964 58466910 59537744 49680909 54852993 62327959 59189297 55856669 32806443 10400249 13598319 xanthosine N/F N/F N/F N/F 713177 576987 480510 875987 546436 708457 510077 558620 566489 577519 601294 533234 562671 546600 667944 576195 583228 561885 582508 630406 624764 539909 182217 34902 33720 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1-methylnicotinamide "2,3-BPG" 2-aminobutyric_acid 2-hydroxybutyric_acid 2-hydroxyglutarate 2-oxoadipate 2-oxobutyric_acid 3-hydroxybutyric_acid 3-hydroxyisobutyric_acid 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-keto-isovalerate Alpha-Lipoic Acid amidoadipate 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 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 dCTP dCytidine dihydroorotate dihydroxyacetone_phosphate dimethylglicine dTMP dTTP dUMP erythrose_4-phosphate F6P_G1P FAD folic_acid formyl_methionine fructose "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 isocitrate 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 N-acetylcysteine N-acetylglutamate N-acetylglutamine N-acetyllysine 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 proline proline-13C5-15N propionylcarnitine PRPP pseudouridine Pyridoxal Pyridoxine pyruvate Riboflavin Ribose 1-phosphate Ribose_Ribulose 5-phosphate_3Me-Lys saccharopine S-Adenosyl-L-Homocysteine S-Adenosyl-L-methionine sarcosine Sedoheptulose-7-phosphate serine serine-13C3-15N S-methylcysteine sorbitol succinate taurine thiamine threonine threonine-13C4-15N thymidine trans-urocanate tryptophan tyrosine tyrosine-13C9-15N UDP UDP-GlcNAc UDP-hexose UMP uracil Ureidosuccinic_acid uric acid uridine UTP valine valine-13C5-15N xanthine xanthosine METABOLITES_END #END