#METABOLOMICS WORKBENCH amaynard_20231002_175032 DATATRACK_ID:4367 STUDY_ID:ST002906 ANALYSIS_ID:AN004769 PROJECT_ID:PR001773 VERSION 1 CREATED_ON October 2, 2023, 5:58 pm #PROJECT PR:PROJECT_TITLE Folate depletion induces erythroid differentiation through perturbation of de PR:PROJECT_TITLE novo purine synthesis PR:PROJECT_SUMMARY Folate, an essential vitamin, is a one-carbon acceptor and donor in key PR:PROJECT_SUMMARY metabolic reactions. Erythroid cells harbor a unique sensitivity to folate PR:PROJECT_SUMMARY deprivation, as revealed by the primary pathological manifestation of PR:PROJECT_SUMMARY nutritional folate deprivation: megaloblastic anemia. To study this metabolic PR:PROJECT_SUMMARY sensitivity, we applied mild folate depletion to human and mouse erythroid cell PR:PROJECT_SUMMARY lines, and primary murine erythroid progenitors. We show that folate depletion PR:PROJECT_SUMMARY induces early blockade of purine synthesis and accumulation of the purine PR:PROJECT_SUMMARY synthesis intermediate and signaling molecule, AICAR, followed by enhanced heme PR:PROJECT_SUMMARY metabolism, hemoglobin synthesis, and erythroid differentiation. This is PR:PROJECT_SUMMARY phenocopied by inhibition of folate metabolism using the SHMT1/2 inhibitor - PR:PROJECT_SUMMARY SHIN1, and by AICAR supplementation. Mechanistically, the metabolically-driven PR:PROJECT_SUMMARY differentiation is independent of nucleotide sensing through mTORC1 and AMPK, PR:PROJECT_SUMMARY and is instead mediated by protein kinase C (PKC). Our findings suggest that PR:PROJECT_SUMMARY folate deprivation-induced premature differentiation of erythroid progenitor PR:PROJECT_SUMMARY cells is a molecular etiology to folate-deficiency induced anemia. PR:INSTITUTE Boston Children's Hospital, Harvard Medical School PR:DEPARTMENT pathology PR:LABORATORY Kanarek Lab PR:LAST_NAME Kanarek PR:FIRST_NAME Naama PR:ADDRESS Enders 1116.2, 300 Longwood Ave, Boston, MA 02115 PR:EMAIL naama.kanarek@childrens.harvard.edu PR:PHONE (617) 355-7433 #STUDY ST:STUDY_TITLE Polar metabolite levels in K562 cells following short-term folate depletion ST:STUDY_SUMMARY Culture of K562 cells for 48hr in RPMI media containing 2000 nM, 100 nM, 50 nM, ST:STUDY_SUMMARY 20 nM, or 0 nM folic acid followed by polar metabolomics. ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:DEPARTMENT pathology ST:LABORATORY Kanarek Lab ST:LAST_NAME Kanarek ST:FIRST_NAME Naama ST:ADDRESS Enders 1116.2, 300 Longwood Ave, Boston, MA 02115 ST:EMAIL naama.kanarek@childrens.harvard.edu ST:PHONE 6173557433 ST:NUM_GROUPS 4 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:CELL_STRAIN_DETAILS K-562 #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 K562 K562_Titration_2000nM_HILIC_1 Treatment:2000_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1009.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_2000nM_HILIC_2 Treatment:2000_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1010.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_2000nM_HILIC_3 Treatment:2000_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1011.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_100nM_HILIC_1 Treatment:100_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1012.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_100nM_HILIC_2 Treatment:100_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1013.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_100nM_HILIC_3 Treatment:100_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1014.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_50nM_HILIC_1 Treatment:50_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1015.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_50nM_HILIC_2 Treatment:50_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1016.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_50nM_HILIC_3 Treatment:50_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1017.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_20nM_HILIC_1 Treatment:20_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1018.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_20nM_HILIC_2 Treatment:20_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1019.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_20nM_HILIC_3 Treatment:20_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1020.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_0nM_HILIC_1 Treatment:0_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1021.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_0nM_HILIC_2 Treatment:0_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1022.raw SUBJECT_SAMPLE_FACTORS K562 K562_Titration_0nM_HILIC_3 Treatment:0_nM_FA RAW_FILE_NAME=Copy of 20230222_QEF1_AM__PolarFolateTitration_AM1023.raw #COLLECTION CO:COLLECTION_SUMMARY One million cells from culture were collected via centrifugation for 20 seconds CO:COLLECTION_SUMMARY at 18,000xG, washed with 0.9% NaCl, and collected via centrifugation for 20 CO:COLLECTION_SUMMARY seconds at 18,000xG CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Culture of K562 cells for 48hr in RPMI media containing 2000 nM, 100 nM, 50 nM, TR:TREATMENT_SUMMARY 20 nM, or 0 nM folic acid followed by polar metabolomics. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Pellet was resuspended in extraction buffer (80% Methanol, 25 mM Ammonium SP:SAMPLEPREP_SUMMARY Acetate and 2.5 mM Na-Ascorbate prepared in LC-MS water, supplemented with SP:SAMPLEPREP_SUMMARY isotopically-labelled amino acid standards [Cambridge Isotope Laboratories, SP:SAMPLEPREP_SUMMARY MSK-A2-1.2], aminopterin, and reduced glutathione standard [Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, CNLM-6245-10]). Samples were vortexed for 10 sec, then centrifuged SP:SAMPLEPREP_SUMMARY for 10 minutes at 18,000 g to pellet cell debris. The supernatant was divided SP:SAMPLEPREP_SUMMARY into two tubes and dried on ice using a liquid nitrogen dryer. One tube of dried SP:SAMPLEPREP_SUMMARY sample was used for polar metabolite detection. Dried samples were resuspended SP:SAMPLEPREP_SUMMARY in 25 μL water #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Sample was injected into a ZIC-pHILIC 150 x 2.1 mm (5 μm particle size) column CH:CHROMATOGRAPHY_SUMMARY (EMD Millipore). operated on a Vanquish™ Flex UHPLC Systems (Thermo Fisher CH:CHROMATOGRAPHY_SUMMARY Scientific, San Jose, CA, USA). Chromatographic separation was achieved using CH:CHROMATOGRAPHY_SUMMARY the following conditions: buffer A was acetonitrile; buffer B was 20 mM ammonium CH:CHROMATOGRAPHY_SUMMARY carbonate, 0.1% ammonium hydroxide in water; resulting pH is around 9 without pH CH:CHROMATOGRAPHY_SUMMARY adjustment. Gradient conditions we used were: linear gradient from 20% to 80% B; CH:CHROMATOGRAPHY_SUMMARY 20–20.5 min: from 80% to 20% B; 20.5–28 min: hold at 20% B at 150 mL/min CH:CHROMATOGRAPHY_SUMMARY flow rate. The 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 (100 x 2.1 mm,3.5 um) CH:SOLVENT_A 100% acetonitrile CH:SOLVENT_B 100% water; 20 mM ammonium carbonate; 0.1% ammonium hydroxide CH:FLOW_GRADIENT linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 CH:FLOW_GRADIENT min: hold at 20% B at 150 mL/min flow rate CH:FLOW_RATE 150 mL/min CH:COLUMN_TEMPERATURE 25 #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 Polar metabolites were relatively quantified while referencing an in-house MS:MS_COMMENTS library of chemical standards and using TraceFinder 4.1 (Thermo Fisher MS:MS_COMMENTS Scientific, Waltham, MA, USA), with a 5 ppm mass tolerance. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples K562_Titration_2000nM_HILIC_1 K562_Titration_2000nM_HILIC_2 K562_Titration_2000nM_HILIC_3 K562_Titration_100nM_HILIC_1 K562_Titration_100nM_HILIC_2 K562_Titration_100nM_HILIC_3 K562_Titration_50nM_HILIC_1 K562_Titration_50nM_HILIC_2 K562_Titration_50nM_HILIC_3 K562_Titration_20nM_HILIC_1 K562_Titration_20nM_HILIC_2 K562_Titration_20nM_HILIC_3 K562_Titration_0nM_HILIC_1 K562_Titration_0nM_HILIC_2 K562_Titration_0nM_HILIC_3 Factors Treatment:2000_nM_FA Treatment:2000_nM_FA Treatment:2000_nM_FA Treatment:100_nM_FA Treatment:100_nM_FA Treatment:100_nM_FA Treatment:50_nM_FA Treatment:50_nM_FA Treatment:50_nM_FA Treatment:20_nM_FA Treatment:20_nM_FA Treatment:20_nM_FA Treatment:0_nM_FA Treatment:0_nM_FA Treatment:0_nM_FA methylnicotinamide 6458557243 6121445861 6159201134 5529711373 6058229688 5439396391 5450938990 5316219030 5351809976 5726404971 5309933038 5304335749 5409015905 5505223140 5426036100 hydroxyglutarate 142585070.2 100649580.8 115925403.1 93897589.3 89292781.01 99212537.92 123645516.1 113297802.3 114763955.5 106731537.9 96702986.09 96199113.98 111866131.6 111488093.6 101928957.5 3-methyl-2-oxopentanoic acid 118814135.9 88574370.88 84910575.67 88882022.62 110190248.2 81522268.55 82897810.19 82231008.86 66031364.32 76914503.23 62595438.03 55129961.99 56607348.98 83372901.51 60864669.95 3-phosphoglycerate 172411485.8 184663102.6 159375982.2 183864455.7 180375162.9 214389305.2 176454657.9 191748776.5 164676594.4 106171470 165169145.9 177957355.1 98268970.84 162392662.3 163797807 4-Hydroxyphenylpyruvic acid 335614.9015 334067.677 312150.724 278760.4383 388033.5328 283069.7619 226705.5959 276919.9582 247403.9311 312396.4726 216050.1977 284688.5416 236267.6232 311343.9684 255533.3805 6-phosphogluconate 61151707.43 55088513.56 57836876.54 54598002.3 64317639.92 45340959.86 49505419.16 48801108.91 43905282.74 56211638.35 41598353.45 39041588.88 47837624.28 49032873.07 39449719.12 Acetyl-CoA 46886188.94 49055025.09 44892110.57 48719556.37 50777695.75 49047852.94 43753989.03 44737906.45 43745953.53 41799092.28 42378938.93 41805801.56 38193845.74 41483799.8 42818391.69 acetylcarnitine 279493446 278833390.1 271500611.1 284098891.2 337569990.3 323517443.3 314801526.1 311519440.2 291809136.6 337050831 305740475 308572480.9 292270821 341856853 293080437 ADP-ribose 347909.8501 595542.2016 470053.2357 749103.6909 606605.5243 827459.2357 950523.2056 527439.7672 860211.9766 712172.8711 936581.5087 819209.4131 640468.5234 522417.0913 469780.0507 ADP 164859317.5 167314600.6 156712071.6 134466543 126502138.4 104613973.6 98242002.71 118663868.4 129211185.3 96385810.46 104536366 93509050.85 119628222.7 129617603.1 116478880.2 AICAR 57462740.13 58183499.42 62888028.02 576878844.5 594189393.1 565148094.4 861851782.1 876283069.5 896500863.7 1056212451 946947068.8 944261036.9 1140350157 1230279984 1153345976 alanine-13C3-15N 4741199.297 5763522.78 7928406.325 6543891.29 4460052.368 5872063.307 5907656.72 6136025.58 6508531.077 6686004.796 8012410.321 6120139.229 8932317.016 4595671.145 7145975.294 alanine 170889687.6 144739730.9 148700459.6 159815552.3 183621970.8 161259815.8 158315163.6 172569500.4 161523966.9 191870580.6 172650966.3 165177192.4 146475195 173974088.6 161342016.5 alpha-keto-isovalerate 6856945.732 4614742.479 4159488.913 4279022.105 5943087.79 4068442.492 4177259.576 3946400.092 3110225.61 3742322.592 2967481.37 2594750.967 2960488.025 4783097.127 3036098.741 Alpha-Ketoglutarate 160639979.3 124554328 112059914.4 114278688.4 148100374.5 110813367.9 100895540 101876358 86028959.18 91049876.01 82328005.96 77115783.89 68682941.97 95635776.65 78958718.55 Alpha-Lipoic Acid 103380954.5 94614157.23 113000263.9 98845419.36 93922480.8 87697738.98 96837779.79 92350593.76 104647710 114813557.5 99726922.18 109369116 118958181.8 91298180.3 106677117.7 AMP 50177240.54 53798514.11 60953046.08 56675186.66 71507974.79 64947455.56 48937115.86 57176637.57 57705092.09 45735076.81 54472168.13 52325355.56 43125751.35 56815188.7 61251073.07 arginine-13C6-15N4 261960613.9 270708122.9 310292767.9 278146380.1 207880733.5 255275114.3 293056967.2 265415110.7 293900731.8 287190902.3 306896186.2 328579469.9 369260122.4 237399238 301655845.6 arginine 4042587139 4104969288 4069237117 4474659578 4237564243 4870820581 4770493311 4863692321 4690646815 4691565423 5148462849 5248454571 4912480135 5108919542 5205195079 argininosuccinate 141154791.4 129102896.8 148100366.5 120113609.2 136330817.5 117834592.9 118002647.1 116565099.4 130444868.3 132030650.4 122864507.8 121389016.8 123024666.2 118518669 119023097 ascorbate 417620146.8 340126883.6 411168191.9 462486134.8 452374384.8 361240691.7 413971412.3 382685789.6 433633047.1 628535211.9 416016377.7 504190994.4 539947118.1 436251790.9 457850643.3 asparagine 453752161.8 432610462.8 459377683 476848076.6 524377656.1 499481378.2 512587882.6 504550204.3 530150604.8 563176225.3 522409422.4 532234833.8 523164225.3 547561239.6 524080667.6 aspartate-13C6-15N4 21569741.55 18351569.26 26787555.4 19913831.99 17233361.29 16146450.44 18981970.38 18142798.93 21368162.07 21766641.71 19852224.62 20249499.03 26726002.31 15673710.7 19770208.33 aspartate 465671212.3 420818031.2 492717291.4 487551187.1 512647868.1 439526318 476064768.9 474762363 514358203.9 550196465.2 484564790.2 505339737.4 572689331.2 534420114.5 537505029.9 asymmetric dimethylarginine 37926658.39 36386733.17 40384920.17 41882393.26 44930902.36 41272606.96 42305591.53 43074490.77 43529946.11 48467517.31 42594188.3 40699253.95 44432302.2 45496677.36 42761834.68 ATP 1891589599 1873381419 1720006662 1534975078 1474889109 1344622390 1235072346 1296783827 1553732461 1149988850 1220127635 1200248817 1407507604 1542984939 1303148548 beta-alanine 78042351.12 78824304.14 80852330.69 74462447.46 74975041.61 84976095.18 76364043.05 79476343.23 76164793 80535192.02 78538167.31 74206831.04 69730489.28 70898159.57 77891844.62 betaine 1293887550 1248648320 1235012137 1409794879 1485728879 1411197089 1536488576 1435801281 1387962616 1711885913 1533633153 1563064997 1528542637 1648030331 1571048804 Butyrylcarnitine 38180771.84 37907492.3 37707214.26 39872410.94 43360123.15 39530287.73 35525633.09 36942055.41 34954977.26 40060461.6 36144612.05 34876436.47 31331597.27 37336138.52 32878719.92 C5-Carnitines 268275918.3 263953421.5 248308120.5 266648286.2 310868278.2 269185706.8 272679745.1 266309535 256754243.3 299357183.3 275538372 267906978.3 241907167.6 296701654.6 261416712.5 cAMP 8354608.182 9065460.642 8139774.865 8949072.752 8105136.786 9397135.118 9418310.731 8898221.64 8692912.282 6896225.097 9066409.97 8843434.643 7515452.364 9667743.465 8395183.52 carnitine 557222841.5 558422041.1 526142665 566393799.6 652475299.3 549127990.6 542484675 537343032.5 482126303 580821307.8 530940055.9 526968453.6 496569488.9 564918624.3 510050773.7 CDP-choline 6418182.848 5574815.378 4292522.83 4861133.154 5510286.004 5030523.105 5268984.239 5332997.026 5225512.51 6121318.885 5844078.533 5245640.745 5892750.95 6341218.927 6901485.829 CDP 7921168.094 8176322.222 6634766.974 8001071.795 8963878.243 8274261.398 8572431.47 8599823.699 7744148.145 7843922.637 8559951.554 8255405.065 7271925.181 8735665.961 7980945.509 cis-aconitate 109566892.9 97641726.92 106307607 99006921.68 116276552.3 105677119 104277282.5 100614793.8 98086431.07 108808214.8 109887864.8 99923751.96 95031767.31 103522860.1 114420332.3 citrate 2761921067 2584438651 2791037726 2822482272 2849282046 2819801804 2868056436 2831021452 3011971225 2813621441 2967336875 3007656820 2766039170 2883453775 3002129723 citrulline 11390527.36 11041113.2 10967497.74 9367036.302 9968004.334 9633845.348 9596763.131 8996811.762 9832321.065 11334367.63 10193373.45 9824107.023 10390191.54 9810695.46 9795967.832 CMP 911671.2248 1760310.266 1743123.964 1509294.139 1837250.689 1945143.479 1422214.383 1939394.628 1791205.506 1417695.582 1733434.483 1636298.033 1215578.368 1542018.276 1842547.971 Coenzyme-A 22674861.85 21259866.24 17765399.41 20814398.38 22851231.56 24651015.37 21106566.71 21288293.54 18157517.71 19332473.68 20617890.69 19586688.81 16510195.62 21006943.91 18849367.82 creatine 7242643462 6069138970 6051893057 6697311279 7864755414 7112359283 7078702142 7134217195 7244629374 8324012448 7843246897 7482856596 6726561806 7743765933 7194372886 creatinine 5988460.503 13502980.92 10279232.99 24642851.23 14786519.28 14225874.24 10480407.26 12986313.07 9870796.272 10572927.63 12869444.29 11733504.79 9569469.178 8147895.174 13365597.37 CREATININE N-METHYL-D3 411017945.9 418113843.1 484230269.1 419276359.5 338567518.7 407202847.4 444106636.3 412631542.8 463951700.2 436364892.8 442594084.9 449789829.8 510437346 379059051.3 450703753.5 CTP 172518792.7 181459364.8 160661605.3 182678713 170328082 164819236.3 167476019.3 169782665.7 204603780.7 147696698.2 171704725.4 173944348.7 186450544.7 208637955.8 191323868.5 cystathionine 398113270.8 336844676.7 392952523.7 506448960.8 548310989.8 442858045.7 503136011.8 505330617.6 537804379.3 558208036.5 472337440.8 473087063.9 479034638.4 478616761.5 451703964 cystine-13C6-15N2 2828025.547 2910317.89 5285335.428 2390432.582 1785537.877 2669248.515 2115941.572 2851304.966 4383806.216 2895303.371 4449426.176 3474120.344 6687661.889 1348883.953 4849345.755 cystine 2284408.099 2628293.457 4751471.836 2206480.891 2121323.503 2866082.912 2242178.556 4046343.017 3872067.317 2871001.109 4089960.918 2691537.729 5531596.879 1854192.4 5752975.908 cytidine 6996931.489 7492114.9 6878722.182 3978524.8 3794599.7 4178063.455 2910469.335 3078475.581 2724814.136 2816280.753 3095280.349 3007160.881 2526680.722 2376046.624 2317812.535 dATP 18323314.87 17963439.02 16440630.27 15387173.01 14238551.68 13440661.6 11873254.98 11092759.25 13476622.47 10403248.71 10202024.58 10938796.49 10697031.18 12736223.73 10217749.36 dCTP 8739808.987 7996999.667 7080403.683 6577717.978 6394492.657 5670596.954 5129822.908 5330964.344 6292834.442 4411011.419 4940676.607 4802510.434 5394773.794 6424594.065 5221722.614 dCytidine 16577837.35 19464329.83 13972484.63 11462577.8 13164316.58 18252582.49 14429570.28 14438557.69 9425552.792 10378711.11 13893724.64 15678019.99 10237430.98 14139030.55 10011034.76 dihydroxyacetone phosphate 87396598.35 44922755.44 39833307.81 36074314.45 38893677.65 57960708.86 65705998.13 49868039.29 35422366.66 26163901.43 32477828.06 30835198.5 12652030.61 52475879.93 23038749.99 dTMP 2160436.88 1896420.739 1367123.194 1888680.933 2023948.02 1764278.812 1606488.806 1646013.109 1460657.978 1163283.3 1584688.56 1223338.81 539860.8916 1458585.064 1185134.135 dTTP 32461118.55 39406254.17 27310314.77 35157153.84 33493145.85 40458218.78 31488343.03 37854640.99 30444894.07 22838545.34 35672408.1 30270974.96 28058143.29 45058662.12 34769944.82 dUMP 0 375689.4033 0 1765346.476 1462934.39 1552942.16 2737357.819 2789750.458 2274844.019 2564951.947 2392723.198 2489443.699 2865652.634 3495845.69 3209442.837 erythrose-4-phosphate 3332179.357 2758748.714 2715686.421 3158210.08 3164247.036 2604138.301 3532301.147 2968100.382 2745995.272 3553105.031 2878460.916 2788293.382 3945983.755 3469417.715 2715500.092 F6P G1P 282721018.2 285742930.3 195629766 303776537.1 316476929.8 284717517 325530153.3 307436580 231800031.7 278112052 315472085.9 268416217.6 287466439.9 378106200.6 286714323.3 FAD 10083532.15 10097666.75 10035401.69 8811012.269 10762361.04 10522691.32 9181943.021 9551649.091 9090494.825 9040168.357 9222552.849 9781265.393 8139609.78 10770637.14 10165998.46 formyl-methionine 72389446.45 63691472.19 60499269.24 66650731.17 86305570.83 64453199.45 63792692.11 65466027.93 58239756.12 68662024.44 58762522.19 60778333.08 53147162.84 68726898.48 59648448.98 Fructose-1,6-bisphosphate 29960985.37 32846506.45 33088382.35 28546277.62 33072416.35 30714320.07 23822998.69 27045749.59 25159819.8 22855185.69 26703937.79 28409351.94 18502553.01 23573259.89 23338225.56 fumarate 399091450.7 343558239.3 396758493.3 325356638.3 370716735.7 286611047.8 320186611.4 299973595.2 313451689.6 354372125.5 286953496.5 296506106.6 291496452.6 282309146 275372137.8 GAR 11321169.49 10723883.27 12761082.01 36694761.49 36354395.78 35513817.02 69684636.83 70079013.44 77465748.82 100721605.1 95447024.1 95487902.38 145883540.4 151380115.7 141093574.4 GDP 11775387.59 13770171.03 14870680.4 12713921.21 12150186.25 12646035.49 10619494.82 11207115.6 12293196.6 10593138.52 11151245.12 11999224.4 11099991.79 10526542.45 12634663.75 Glucose-6-phosphate 167092326.1 153570344 143827763.7 159593962.4 162688812.4 138205812.1 168347170.2 150484526.7 136667350.9 174655543.1 152087407.1 145404751.1 189871578.8 173979671.2 148116353.9 glutamate-13C5-15N 10422165.18 9446864.84 12488940.78 10084808.32 9298954.558 8847396.98 10189271.72 9903612.194 10546536.07 11877801.96 10028045 11381715.26 14287202.86 8588773.148 11328485.3 glutamate 2084374672 2012042413 2230025241 2163148601 2441869715 2091042327 2227033915 2254676679 2319892530 2502303011 2238209785 2330678963 2185692105 2313967610 2365895679 glutamine 9040249742 8494708421 9600973584 9257333297 9459764020 9347724836 9850206643 9893461845 10600844253 10655878350 10380846031 10481300097 11297168070 10607204171 10738621917 glyceraldehyde-3-phosphate 80788554.02 82269558.33 61108929.29 59639744.96 74470480.42 70511718.2 58266943 60260861.99 45214032.52 43983608.76 51485253.53 49283924.22 27798358.52 50433645.82 38973337.39 glycerate 977958707.9 945817458.2 1146327353 1016261135 943381056.8 871296365.1 1016133750 978093921.2 1079845082 1121167915 1001601386 1037766982 1248432587 913766753.9 1059363297 Glycerol-3-Phosphate 12058280.32 12212732.02 13377256.88 7127252.7 11575817.82 8532790.535 7207502.081 8465824.265 8228037.989 7940561.669 8378371.821 7846998.526 5080323.609 7116661.392 7840810.691 Glycerophosphocholine 24844952300 23536401098 26525468429 15693851753 15313693129 15336640773 13042063343 12924422492 12251247094 14153667763 12919444658 13434026139 11566913969 10976308730 11169276120 glycine 24815320.02 27079366.05 24179769.06 17262913.68 18652895.49 17331595.67 15768464.09 15861092.39 14974278.3 16040067.48 15231385.26 15769186.56 14688345.75 14422479.06 12423617.92 GMP 6307292.029 6072415.648 6197588.879 5298123.909 5920308.176 5350104.312 4641516.467 4933971.646 5081545.098 4229608.159 3848572.902 3703824.689 4732953.747 6067854.376 5823918.636 GSH 10290926575 8683987476 8418186324 7980676222 9377924033 8085852325 8782967677 8309102571 7794026936 7921479509 7621020191 7140350431 7590653383 9048424766 7720746036 GSSG-13C4-15N2 12614807.42 13763436.25 20585167.05 16021626.22 11949144.82 14938386.06 15714926.57 15587893.99 22299280.82 17627686.96 19105419.78 18758454.03 26973578.71 12176235.97 18506516.59 GSSG 529403065.6 1082625060 1103252025 1310572743 1192672423 1281291506 1140149418 1157715923 1423646842 1439010910 1492959236 1558606527 1373597758 1093669372 1280559311 GTP 140166244.6 148386337.5 135163035 133689915.1 117318838.1 115379769.2 109802192.2 106729140.6 131721673 95175718.52 110776749.4 110722910.3 121543920.9 128666438.8 118578020.6 guanine 4268462.63 4527569.211 3473192.158 2749208.815 2438701.265 3006395.019 3099406.785 2929917.473 1276850.607 3142840.766 2236986.708 2386156.784 1792272.286 2214975.652 2624824.569 guanosine 1088971.934 1571759.358 838755.0873 582129.8203 552794.3335 741309.7581 659055.7062 513530.8419 212690.5763 931891.4728 328533.6189 684604.7946 511128.3525 670988.8282 431510.9239 histidine-13C6-15N3 91623462.5 96456996.8 118249181.2 128356627.6 97165450.47 113277573.1 129931504.3 129929187.8 159036665.6 151762748.1 157073159.5 160400228.4 216846816.7 119000551.4 170666942.6 histidine 1656610167 1394521384 1571524337 2149483697 2039158609 2187020393 2371259221 2506444265 2527646709 2424132898 2540474051 2501043262 2773601840 2800909534 2814125611 hydroxyproline gammaALA 247499649 209474941.3 240056320.7 268024532.7 310583489.9 254859253.4 274061295.4 285183901.1 290178695.3 309521412 260241948.4 263022572 280354272.4 331098091.9 274908134.7 hypotaurine 11803748.76 10101641.84 8476536.689 9199836.355 10843646.37 10181080.19 11381366.64 9468996.715 8041963.237 10209547.24 8325319.322 9239733.281 8960792.234 10515273.93 8078102.008 hypoxanthine 1960392.223 2487713.783 2151447.132 6123979.559 2258374.511 2761507.05 2844643.517 1916855.88 3462685.746 1716810.059 1757682.907 1856684.575 3163149.437 2907320.69 3297549.228 HYPOXANTHINE-13C5 14837847.84 15095258.41 16646240.02 14117193.34 11360930.82 14236710.76 16750928.5 15357232.04 16999967.18 14335086.89 15886755.23 16645422.75 18160558.09 14056580.86 15847710.06 IMP 3909622.911 4177569.377 4416606.375 9280759.722 9310158.093 10136660.51 9982697.716 10780872.67 9516551.598 9042099.266 9466529.459 9407723.066 8016144.778 10315837.13 9600447.801 indolelactate 6169476.186 9523292.482 10006535.15 9251704.323 4905680.083 10925610.69 10044881.8 10508509.45 11237344.89 8315188.984 11168789.84 11728697 10753823.1 9858833.298 11701641.89 inosine 461037.0374 528509.7341 437593.3783 387458.6455 410026.061 425620.1042 364543.1818 269600.4471 0 160053.304 70376.94875 60292.40203 142711.6349 141978.8893 126742.0334 isocitrate 2765538430 2585610960 2792581209 2822482272 2849282046 2816806211 2868056436 2831021452 3013253029 2813621441 2967336875 3007656820 2766039170 2884794597 3002129723 Isoleucine-13C6-15N 159553943.4 158547025.9 166211754 166792556.7 130154298.8 144787411.5 186389620.4 163193882.7 180228366.5 156687558.9 185278436.9 192270207.9 219716460.9 146222688.5 177953589.3 isoleucine 2447694284 2447775850 2146022901 2730459562 2509219700 2912602054 2810049912 2776313964 2633700805 2382616840 2739300130 2847933764 2645220030 3044378415 2780747549 Itaconic acid 95396127.01 90585191.59 111440299.2 95567376.98 99003104.81 82757296.89 93521333.62 90566111.79 106708687.9 109632353.4 93044823.34 100500131.4 127018907 87977241.26 106181880.7 kynurenine 9939586.827 10099133.18 8264615.406 10395209.76 10391516.64 12463895.11 11123798.51 12740178.47 10836066.26 9293894.886 10873522.03 11592241.8 9408695.619 13167925.32 11187109.09 L-ALANINE-13C3 4741170.685 5482564.41 7522475.151 6398608.581 4460055.479 5872050.72 5907649.343 5855975.863 5982943.77 6685997.08 7846543.143 6120134.785 8932350.983 4485029.687 7145959.435 L-PHENYLALANINE RING-13C6 1371661.609 5007318.888 6776471.502 7194173.977 5657037.15 1547858.56 2359943.566 1994735.973 2554695.726 6147541.446 7748542.867 8128193.892 8355548.99 1577255.576 3922151.139 L-TRYPTOPHAN-13C11 10991150.59 11040785.12 11241175.23 11632200.94 8786358.4 11546634.74 12749327.12 12208025.14 12182190.43 11350727.31 12308627.13 12730936.41 14044112.1 10878706.98 12078468.03 L-TYROSINE RING-13C6 740110.4966 714050.7234 1273568.294 446282.7703 592451.971 672514.5635 978941.5266 1009798.176 948647.0294 772373.4609 966905.2721 1074791.707 1168497.764 398811.0648 1019391.706 lactic acid 2583641742 2346842402 2411813637 1861203629 2579223339 1922930412 1629400850 1677482933 1543044783 1859565043 1507982951 1499620921 1130140864 1558767131 1391918820 leucine-13C6-15N 147682731.6 151980291.6 157484054.2 155823971.3 114950346.9 150766046.8 186389620.4 158868351.4 180228366.5 144272114.4 167658300.1 181253128.7 200812322.4 139292313.9 177953589.3 leucine 2020981333 2248656836 1905802821 2351659798 2165232351 2436675162 2422624962 2588445505 2416104512 2121108711 2453760524 2584464449 2362545256 2751017794 2499569451 lysine-13C6-15N2 31170534.75 34059887.61 35438594.32 43571964.73 33331180.3 43257641.82 45885199.99 46607897.06 48255147.61 47061021.39 49543514.99 52667646.85 57394264.42 44207881.76 49215228.3 lysine 44268106.96 47113183.09 39425852.96 61785637.18 57477426.21 69946546.38 68203762.89 76704849.06 67708495.44 70813157.97 76823845.05 73775869.07 73434604.03 91010332.33 85491907.65 malate 3247201381 2854744998 3183526337 2623071043 2975393614 2444560462 2574253825 2491392509 2549070408 2952001261 2387685840 2451350738 2400837724 2211951037 2243817984 malonyl-CoA 4286048.994 4168513.405 4306013.244 4075557.591 4482523.214 4295393.483 3153213.155 3503224.322 3341682.207 3448176.205 4199433.99 3170253.108 2616619.796 3102750.411 3343272.007 Methioninesulfoxide 139844696.8 273702944.9 264259606.1 281979512.9 148446166.7 350535316.6 354015883.6 361378594.7 388580080.6 203959052.3 398920592.4 401722635 364229758.3 264963345.5 429998296.9 methylthioadenosine 663791807.6 697025371.1 547284728.9 702836659.9 546299725.4 782876259.5 789440068.4 744433069.4 643401009.4 500712774.4 672113481.4 691507592.9 546432910.1 750906298.8 621384918.8 myo-inositol 1553070067 1359975507 1519353979 1478943682 1812574801 1471353656 1446220806 1529627640 1418804620 1768260074 1454927980 1437932258 1396554613 1672084087 1471327255 N-acetylcysteine 1175985.392 1014875.037 1073201.373 1154751.343 1451192.65 1214043.124 1058693.314 1244832.205 1038931.479 963873.006 1001734.314 932759.8666 803570.3284 1179081.088 913659.9835 N-acetylglutamate 15086637.57 14213911.3 15227753.35 13328745.7 12466162.5 14499174.4 14185435.5 13652900.8 13757449.77 12268431.13 14720461.69 13065098.29 12310255.95 12988937.88 13252091.3 N-acetylglutamine 41196358.81 35727726.87 42687243.87 44297007.94 47320877.39 42427857.72 43129363.83 43333114.26 36964589.09 50200105.47 37169317.57 44505377.15 29617478.72 42937756.09 42597064.05 N-acetylglycine 17308571.34 15429229.17 16727483.56 16802397.03 17996122.55 15759307.55 16425813.27 15065609.71 16531448.14 17124678.27 15547226.06 15150088.16 12863230.98 15254177.76 14181003.95 N-acetylmethionine 5449578.84 5492723.782 3864793.639 4563401.825 3563732.208 5979839.187 4946505.025 5191500.385 4513064.029 2559888.373 3864251.307 3597628.572 2256064.771 4426484.009 3319313.715 N-acetylphenylalanine 4990605.574 4850782.431 4926632.32 4766714.533 5437823.512 4137426.489 4847780.642 4718501.896 4318904.358 4923441.247 4198793.672 4014287.184 3915388.206 4872733.795 4282632.991 N-acetylserine 4991906.969 5701143.812 5158472.679 3947093.551 4384053.432 5393782.849 5114392.049 5117231.375 4978386.034 3707565.256 5791375.221 5951520.139 5266254.994 4915426.113 5129912.304 NAD. 1143099944 1082818981 1171287139 1043077024 1128026030 1092081158 1082182267 1060655244 1091286326 1140095054 1056633688 1084397916 1079412972 1111388410 1099653031 NADH 75748062.58 51874936.58 53172780.69 68917031.91 86881532.1 69051061.97 74283085.25 72973572.6 67990723.53 82511358.34 75211269.35 71139975.06 48992586.92 76556607.42 69102496.85 NADP 33673384.24 36703864.59 37424357.94 35411906.85 35568100.48 38082409.36 35013324.64 36358543.43 34539767.34 34696299.41 36949181.29 37503243.78 34248669.98 38522720.78 33326830.64 niacinamide 425808573.4 424583339.4 369989001.3 442875706.5 352139626 510284462.7 474100736.8 501652173.9 446860251.4 333061665.5 463565082.1 472684791.3 410855979 535276700.7 457861246.7 O-phosphoethanolamine 15731444.45 14227009.89 14564730.85 17707208.28 20542299.98 17047995.04 17900262.75 19081628.6 18295491.02 20281060.48 18709346.25 18727570.97 18920521.65 21515761.35 19941388.58 ornithine 12584296.64 11754866.82 12076119.2 10268483.33 11677198.73 10758803.3 11077605.11 10775326.26 12933599.66 14410967.2 12449778.88 12237592.36 13275580.75 11996170.45 11978437.56 orotate 3957241.955 4637130.591 5364775.537 2793141.232 2937979.177 4555578.899 2701069.973 2595799.638 2512676.667 2526001.972 2632134.765 3330914.334 1987111.118 1856220.51 2201181.389 palmitate 154457419 114797517 133572306.4 158184308.7 160003122.4 147938889 130705035.7 147120752.4 162199980.5 164304635.3 113954376.4 168983992 210856521.3 118874761.7 161976094 Pantothenate 3505954458 3621945305 3359793304 3484120163 2986827903 3542323397 3485379489 3441514134 3337475420 3054186178 3246393934 3297138475 3065534047 3644080707 3375746473 phenylalanine-13C9-15N 333517162.3 390194567.4 381622437.2 401336083.7 263042551.1 375949876.7 418577213.8 401500621.5 413960705.6 328749674.4 406762677.3 453793000.2 481734280.4 351576812.1 420136259.4 phenylalanine 264455596.9 248774371.5 262142582.9 286019948.5 320196715.8 271480084.6 286719721.8 292801604.6 289810396 305130440.7 282381768.7 280722105.6 287274348.3 349719575.3 309907646.7 phosphocholine 64319710120 58409165307 67013885708 57252326052 59285761127 55252450851 57192445307 57161907630 60819331889 61986684448 57551577420 59326376238 62831499809 54923770782 59921495447 phosphocreatine 199363169.7 226602032.6 233369792.4 209091239.6 195111724.7 193005872 196022960.8 194823596.2 190144070.8 224996668.6 201545744.4 222138570.8 209660079.4 194599862.5 212085173.7 phosphoenolpyruvate 38748724.45 44405819.87 41996728.46 45337844.16 49728237.53 61181816.03 45109425.97 52624582.32 36437370.38 30613971.81 47879175.97 46495145.53 26491699.6 40788339.63 39771693.96 proline-13C5-15N 404427204.6 373975300 480062287.7 402872510.3 304823564.5 340829011.1 382637944.2 361657090.7 429299026 423840783 413624185.6 437699729.5 563712602.5 320298957.7 439142796.2 proline 17433623295 16545647075 17434131587 17001889568 16818877909 16432349954 17198788704 17196190402 17019202326 18551090465 17942127521 18425883835 18476473336 16907258513 17524916907 propionylcarnitine 115289606.8 112668666 109398067.7 131257599.5 143888266.7 125658538 126660727.7 133802548.9 125339421.6 149409668.6 127522949.2 128884984.9 123916843.7 146247856.7 129749636.5 pseudouridine 2357294.504 2090296.401 2121345.386 1912159.491 2679717.66 1981122.575 1829819.055 1954763.747 1893040.355 2250898.48 1912458.066 2016176.075 1820065.086 1903901.205 1992976.934 Pyridoxal 52217873.43 62222402.79 50933370.95 62721721.34 49576149.44 69670083.22 76109544.53 64284623.77 62044670.42 52703370.55 66969450.94 65974579.6 59321303.28 67442709.31 63502655.59 Pyridoxine 572884897.6 582333931.4 542074942.1 567791210.9 543214301.3 579430085.9 566686380.6 589826995.1 552210235.1 563659225.6 557293067.7 547549286.2 526236625.6 627338801.1 575977272.2 Ribose-1-phosphate 4366921.9 4680599.259 4514334.437 10696906.01 12141353.31 11590052.65 14185646.98 14304371.29 14355096.91 16374931.75 16189603.55 14684168.65 16751399.7 17069596.33 17228721.93 Ribose_Ribulose-5-phosphate-3MeLys 73717479.96 54865721.55 43723027.16 43114920.85 47651140.19 62583568.09 69744662.75 58447592.57 44764468.68 34272219.78 44711271.58 41767861.93 27952237.92 58760992.27 42086239.58 S-Adenosyl-L-Homocysteine 41531287.02 48370847.16 34920723.49 44267217.18 34176657.95 46934841.07 42088402.15 43800220.99 39572752.48 27949711.12 41027677.1 40413319.24 36035793.77 45572285.52 44257609 S-Adenosyl-L-methionine 980174964.5 1002646130 1120967891 922587586.1 972180081.5 882768039.3 932220406.2 888913360.3 1047302228 1137384871 976064626.4 1017620759 1016226066 877054896.7 973626303.4 Sedoheptulose-7-phosphate 57948967.92 54051993.96 40895735.05 49664908.06 51617750.12 43203553.23 52037452.95 48707699.77 41530465.88 48552259.36 49452843.37 42941629.64 56027307.83 64571904.28 46583390.6 serine-13C3-15N 2569221.539 3149096.082 3353338.887 2723319.312 2101589.57 2812447.449 2765676.141 3026498.09 3360706.765 3029120.61 3675006.537 3591635.064 4533620.019 1861776.967 2861536.158 serine 27323248.64 29880385.5 29933856.7 58699966.84 59786383.46 59715897.76 66106565.23 65534547.33 67826490.22 68691316.01 72242995.69 71175568.13 79791035.27 83321676.08 78453562.73 sorbitol 2424872.88 3008935.842 2675762.113 2766325.384 2913230.291 2841771.071 1830584.614 2484484.198 2384276.44 2705102.03 2023210.067 1648941.02 951217.3932 2142742.463 958262.071 succinate 78299812.2 79007820.24 83244440.77 72772858.04 75405859.34 67819763.77 65726158.41 63002350.34 67212773.24 74477216.04 58002840.11 56475720.19 51917560.44 58920702.98 58271348.96 succinyl-CoA 11370232.99 10443600.13 10765171.54 10012142.88 11811453.72 9748248.567 9575381.564 9965400.024 10097819 11047685.43 9541186.295 9628099.83 10216640.42 10043787.43 9332625.586 taurine 550953788.3 454820928.2 563036554.2 508051312.2 556701672.4 444187523.4 516607843.4 523988321.1 542981135.5 611936319.7 501619164.9 513194445.8 550828547 548370474.2 566035819.8 threonine-13C4-15N 23928017.18 22860079.62 25751888.28 27075603.49 20192494.57 25081936.01 30733020.27 27145058.99 32516317.92 26478830.65 29271839.25 32038254.67 38884412.74 23032653.84 31538138.38 threonine 318847171.3 332643017.6 304377942.5 372281645.9 359578712.1 413430199.3 419336226.7 432317466.1 413254922.4 404507076.7 409384866.6 480828180.1 435235405.2 465370019.8 466639109.2 THYMINE-1,3-15N2 1166955.006 1022147.619 1299964.435 1152989.247 1162273.656 815496.5602 1116587.313 1032790.434 1146820.784 1196522.529 1070705.978 1127483.562 1333068.361 964891.3458 1053999.204 trans-urocanate 9317509.129 8213687.641 5340695.883 5280245.861 12189183.57 6884216.568 10780692.63 9574632.078 40420600.61 32110445.03 14417677.4 12726387.28 4320375.482 6224685.228 5151778.992 tryptophan 249034024.6 265150922.1 221862057.6 289924783.6 273275319.7 311914883 315050310 321001830.5 270147493.3 261371908.3 297239902.3 301536858.3 275564735.7 374516216 310183000.1 tyrosine-13C9-15N 84219394.78 84758688.5 99248561.86 92715291.65 71015773.66 83553958.36 93298785.33 87933140.56 95951405.25 89850365.49 96085938.74 103551598.7 117116492.4 76396735.15 99125583.62 tyrosine 607828125.4 605068929 590182536.9 695301953.4 678801213.4 710852222.8 698094955.6 720074835.8 683463744.9 661984518 701018735 729199851.3 696149055.2 745726504.3 730666766.2 UDP-GlcNAc 198324442.6 197389788.9 196955490.5 177465608.8 192024517.3 174149499.1 160266283.6 159937542.4 150022989.6 167745383 156222445.5 157572807.9 134032661.3 152573553.6 146310015.2 UDP 35670163.83 39369569.54 26253012.26 39431747.45 38766513.44 40861192.21 45497543.31 46061103.16 33776783.39 39368279.71 46225489.28 43096645.78 36761436.8 48256866.25 34175827.99 UMP 8248932.171 8872126.75 9313461.238 9538131.796 12308318.26 11332375.72 9404915.9 10882075.69 11425003.3 10277740.56 10536323.62 10412478.81 9572936.845 11906008.14 12975591.66 Ureidosuccinic acid 6820203.025 6699860.293 8052810.287 4792959.883 6658216.335 6279578.36 4858108.317 5224965.091 5453507.231 5601556.037 4799948.323 5072860.064 3203170.163 3774384.006 3915212.018 UTP 692443745 670646400.4 621631437 764500103.6 720179128.2 690069229 676285577.4 713993715.8 834743530 650080585.1 693004558.3 713411899.3 879332210.5 953491500.1 834558327.5 valine-13C5-15N 83169231.17 94680564.51 92505792.19 98174263.31 68240284.24 91167279.9 101955211.1 97022049.6 104666089.6 81584693.44 97804341.11 105662269.2 118755575.9 88628088.96 103791090.3 valine 429390991.6 485090599.7 367361238.8 523027531.6 412044937.3 538226924.2 503740063.6 536982893.9 502013082.7 410999010.7 511514684.5 510507547.9 493802025.1 604802911.4 565281704.1 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Standardized name Formula Exact mass Sub class methylnicotinamide Methyl nicotinamide C7H9N2O 137.0715 Pyridine alkaloids hydroxyglutarate 2-Hydroxyglutaric acid C5H8O5 148.0372 Dicarboxylic acids 3-methyl-2-oxopentanoic acid 3-Methyl-2-oxovaleric acid C6H10O3 130.0630 Short-chain keto acids 3-phosphoglycerate 3-Phosphoglyceric acid C3H7O7P 185.9929 Short-chain acids 4-Hydroxyphenylpyruvic acid 4-Hydroxyphenylpyruvic acid C9H8O4 180.0423 Phenolic acids 6-phosphogluconate 6-Phosphogluconic acid C6H13O10P 276.0246 Monosaccharide phosphates Acetyl-CoA Acetyl-CoA C23H38N7O17P3S 809.1258 Acyl CoAs acetylcarnitine CAR 2:0 C9H17NO4 203.1158 Acyl carnitines ADP-ribose ADP-ribose C15H23N5O14P2 559.0717 Purine rNDP ADP ADP C10H15N5O10P2 427.0294 Purine rNDP AICAR AICAR C9H14N4O5 258.0964 Imidazole ribonucleosides and ribonucleotides alanine-13C3-15N Alanine C3H7NO2 89.0477 Amino acids alanine Alanine C3H7NO2 89.0477 Amino acids alpha-keto-isovalerate Ketoisovaleric acid C5H8O3 116.0473 Branched FA Alpha-Ketoglutarate Oxoglutaric acid C5H6O5 146.0215 TCA acids Alpha-Lipoic Acid Lipoic acid C8H14O2S2 206.0435 Thia FA AMP AMP C10H14N5O7P 347.0631 Purine rNMP arginine-13C6-15N4 Arginine C6H14N4O2 174.1117 Amino acids arginine Arginine C6H14N4O2 174.1117 Amino acids argininosuccinate Argininosuccinic acid C10H18N4O6 290.1226 Amino acids ascorbate Vitamin C C6H8O6 176.0321 Gamma butyrolactones asparagine Asparagine C4H8N2O3 132.0535 Amino acids aspartate-13C6-15N4 Aspartic acid C4H7NO4 133.0375 Amino acids aspartate Aspartic acid C4H7NO4 133.0375 Amino acids asymmetric dimethylarginine Dimethylarginine C8H18N4O2 202.1430 Amino acids ATP ATP C10H16N5O13P3 506.9958 Purine rNTP beta-alanine beta-Alanine C3H7NO2 89.0477 Amino acids betaine Betaine C5H11NO2 117.0790 Amino acids Butyrylcarnitine CAR 4:0 C11H21NO4 231.1471 Acyl carnitines C5-Carnitines - - - - cAMP 3',5' cyclic AMP C10H12N5O6P 329.0525 Purine rNMP carnitine Carnitine C7H15NO3 161.1052 Carnitines CDP-choline CDP-choline C14H26N4O11P2 488.1073 Pyrimidine rNDP CDP CDP C9H15N3O11P2 403.0182 Pyrimidine rNDP cis-aconitate cis-Aconitic acid C6H6O6 174.0164 TCA acids citrate Citric acid C6H8O7 192.0270 TCA acids citrulline Citrulline C6H13N3O3 175.0957 Amino acids CMP CMP C9H14N3O8P 323.0519 Pyrimidine rNMP Coenzyme-A Coenzyme A C21H36N7O16P3S 767.1152 Other purines creatine Creatine C4H9N3O2 131.0695 Amino acids creatinine Creatinine C4H7N3O 113.0589 Imidazolines CREATININE N-METHYL-D3 - - - - CTP CTP C9H16N3O14P3 482.9845 Pyrimidine rNTP cystathionine Cystathionine C7H14N2O4S 222.0674 Amino acids cystine-13C6-15N2 Cystine C6H12N2O4S2 240.0239 Amino acids cystine Cystine C6H12N2O4S2 240.0239 Amino acids cytidine Cytidine C9H13N3O5 243.0855 Pyrimidine ribonucleosides dATP dATP C10H16N5O12P3 491.0008 Purine dNTP dCTP dCTP C9H16N3O13P3 466.9896 Pyrimidine dNTP dCytidine Deoxycytidine C9H13N3O4 227.0906 Pyrimidine deoxyribonucleosides dihydroxyacetone phosphate Dihydroxyacetone phosphate C3H7O6P 169.9980 Short-chain acids dTMP dTMP C10H15N2O8P 322.0566 Pyrimidine dNMP dTTP dTTP C10H17N2O14P3 481.9893 Pyrimidine dNTP dUMP dUMP C9H13N2O8P 308.0410 Pyrimidine dNMP erythrose-4-phosphate Erythrose 4-phosphate C4H9O7P 200.0086 Monosaccharide phosphates F6P G1P - - - - FAD FAD C27H33N9O15P2 785.1571 Flavin nucleotides formyl-methionine N-Formylmethionine C6H11NO3S 177.0460 Amino acids Fructose-1,6-bisphosphate Fructose 1,6-bisphosphate C6H14O12P2 339.9961 Monosaccharide phosphates fumarate Fumaric acid C4H4O4 116.0110 TCA acids GAR GAR C7H15N2O8P 286.0566 Glycinamide ribonucleotides GDP GDP C10H15N5O11P2 443.0243 Purine rNDP Glucose-6-phosphate Glucose 6-phosphate C6H13O9P 260.0297 Monosaccharide phosphates glutamate-13C5-15N Glutamic acid C5H9NO4 147.0532 Amino acids glutamate Glutamic acid C5H9NO4 147.0532 Amino acids glutamine Glutamine C5H10N2O3 146.0691 Amino acids glyceraldehyde-3-phosphate Glyceraldehyde 3-phosphate C3H7O6P 169.9980 Short-chain acids glycerate Glyceric acid C3H6O4 106.0266 Sugar acids Glycerol-3-Phosphate sn-Glycero-3-phosphate C3H9O6P 172.0137 Organic phosphoric acids Glycerophosphocholine sn-Glycero-3-phosphocholine C8H20NO6P 257.1028 Organic phosphoric acids glycine Glycine C2H5NO2 75.0320 Amino acids GMP GMP C10H14N5O8P 363.0580 Purine rNMP GSH Glutathione C10H17N3O6S 307.0838 Tripeptides GSSG-13C4-15N2 Oxidized glutathione C20H32N6O12S2 612.1520 Tripeptides GSSG Oxidized glutathione C20H32N6O12S2 612.1520 Tripeptides GTP GTP C10H16N5O14P3 522.9907 Purine rNTP guanine Guanine C5H5N5O 151.0494 Hypoxanthines guanosine Guanosine C10H13N5O5 283.0917 Purine ribonucleosides histidine-13C6-15N3 Histidine C6H9N3O2 155.0695 Amino acids histidine Histidine C6H9N3O2 155.0695 Amino acids hydroxyproline gammaALA - - - - hypotaurine Hypotaurine C2H7NO2S 109.0198 Sulfinic acids hypoxanthine Hypoxanthine C5H4N4O 136.0385 Hypoxanthines HYPOXANTHINE-13C5 Hypoxanthine C5H4N4O 136.0385 Hypoxanthines IMP IMP C10H13N4O8P 348.0471 Purine rNMP indolelactate Indolelactic acid C11H11NO3 205.0739 Indolecarboxylic acids inosine Inosine C10H12N4O5 268.0808 Purine ribonucleosides isocitrate Isocitric acid C6H8O7 192.0270 TCA acids Isoleucine-13C6-15N Isoleucine C6H13NO2 131.0946 Amino acids isoleucine Isoleucine C6H13NO2 131.0946 Amino acids Itaconic acid Itaconic acid C5H6O4 130.0266 Dicarboxylic acids kynurenine Kynurenine C10H12N2O3 208.0848 Amino acids L-ALANINE-13C3 Alanine C3H7NO2 89.0477 Amino acids L-PHENYLALANINE RING-13C6 - - - - L-TRYPTOPHAN-13C11 Tryptophan C11H12N2O2 204.0899 Amino acids L-TYROSINE RING-13C6 - - - - lactic acid Lactic acid C3H6O3 90.0317 Short-chain acids leucine-13C6-15N Leucine C6H13NO2 131.0946 Amino acids leucine Leucine C6H13NO2 131.0946 Amino acids lysine-13C6-15N2 Lysine C6H14N2O2 146.1055 Amino acids lysine Lysine C6H14N2O2 146.1055 Amino acids malate D-Malic acid C4H6O5 134.0215 Beta hydroxy acids malonyl-CoA Malonyl-CoA C24H38N7O19P3S 853.1156 Acyl CoAs Methioninesulfoxide Methionine sulfoxide C5H11NO3S 165.0460 Amino acids methylthioadenosine Methylthioadenosine C11H15N5O3S 297.0896 Purine ribonucleosides myo-inositol Myo-inositol C6H12O6 180.0634 Inositols N-acetylcysteine N-Acetylcysteine C5H9NO3S 163.0303 Amino acids N-acetylglutamate N-Acetylglutamic acid C7H11NO5 189.0637 Amino acids N-acetylglutamine N-Acetylglutamine C7H12N2O4 188.0797 Amino acids N-acetylglycine N-Acetylglycine C4H7NO3 117.0426 Amino acids N-acetylmethionine N-Acetylmethionine C7H13NO3S 191.0616 Amino acids N-acetylphenylalanine N-Acetylphenylalanine C11H13NO3 207.0895 Amino acids N-acetylserine N-Acetylserine C5H9NO4 147.0532 Amino acids NAD. NAD+ C21H27N7O14P2 663.1091 Nicotinamide dinucleotides NADH NADH C21H29N7O14P2 665.1248 Nicotinamide dinucleotides NADP NADP+ C21H28N7O17P3 743.0755 Nicotinamide dinucleotides niacinamide Niacinamide C6H6N2O 122.0480 Pyridine alkaloids O-phosphoethanolamine Phosphoethanolamine C2H8NO4P 141.0191 Phosphoethanolamines ornithine Ornithine C5H12N2O2 132.0899 Amino acids orotate Orotic acid C5H4N2O4 156.0171 Pyrimidine carboxylic acids palmitate Palmitic acid C16H32O2 256.2402 Saturated FA Pantothenate Pantothenic acid C9H17NO5 219.1107 Amino acids phenylalanine-13C9-15N Phenylalanine C9H11NO2 165.0790 Amino acids phenylalanine Phenylalanine C9H11NO2 165.0790 Amino acids phosphocholine Choline phosphate C5H14NO4P 183.0660 Cholines phosphocreatine Phosphocreatine C4H10N3O5P 211.0358 Amino acids phosphoenolpyruvate Phosphoenolpyruvic acid C3H5O6P 167.9824 Short-chain acids proline-13C5-15N Proline C5H9NO2 115.0633 Amino acids proline Proline C5H9NO2 115.0633 Amino acids propionylcarnitine CAR 3:0 C10H19NO4 217.1314 Acyl carnitines pseudouridine Pseudouridine C9H12N2O6 244.0695 Pyrimidine ribonucleosides Pyridoxal Pyridoxal C8H9NO3 167.0582 Pyridine alkaloids Pyridoxine Pyridoxine C8H11NO3 169.0739 Pyridine alkaloids Ribose-1-phosphate Ribose 1-phosphate C5H11O8P 230.0192 Monosaccharide phosphates Ribose_Ribulose-5-phosphate-3MeLys - - - - S-Adenosyl-L-Homocysteine S-Adenosylhomocysteine C14H20N6O5S 384.1216 Other purines S-Adenosyl-L-methionine S-Adenosylmethionine C15H23N6O5S 399.1451 Other purines Sedoheptulose-7-phosphate Sedoheptulose 7-phosphate C7H15O10P 290.0403 Monosaccharide phosphates serine-13C3-15N Serine C3H7NO3 105.0426 Amino acids serine Serine C3H7NO3 105.0426 Amino acids sorbitol Sorbitol C6H14O6 182.0790 Sugar alcohols succinate Succinic acid C4H6O4 118.0266 TCA acids succinyl-CoA Succinyl-CoA C25H40N7O19P3S 867.1313 Acyl CoAs taurine Taurine C2H7NO3S 125.0147 Sulfonic acids threonine-13C4-15N Threonine C4H9NO3 119.0582 Amino acids threonine Threonine C4H9NO3 119.0582 Amino acids THYMINE-1,3-15N2 - - - - trans-urocanate Urocanic acid C6H6N2O2 138.0429 Imidazole alkaloids tryptophan Tryptophan C11H12N2O2 204.0899 Amino acids tyrosine-13C9-15N Tyrosine C9H11NO3 181.0739 Amino acids tyrosine Tyrosine C9H11NO3 181.0739 Amino acids UDP-GlcNAc UDP-N-acetylglucosamine C17H27N3O17P2 607.0816 Pyrimidine ribonucleosides UDP UDP C9H14N2O12P2 404.0022 Pyrimidine rNDP UMP UMP C9H13N2O9P 324.0359 Pyrimidine rNMP Ureidosuccinic acid N-Carbamoylaspartic acid C5H8N2O5 176.0433 Amino acids UTP UTP C9H15N2O15P3 483.9685 Pyrimidine rNTP valine-13C5-15N Valine C5H11NO2 117.0790 Amino acids valine Valine C5H11NO2 117.0790 Amino acids METABOLITES_END #END