#METABOLOMICS WORKBENCH amaynard_20231219_181721 DATATRACK_ID:4539 STUDY_ID:ST003018 ANALYSIS_ID:AN004952 PROJECT_ID:PR001773 VERSION 1 CREATED_ON December 20, 2023, 2:53 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 PKC inhibition in 2,000 nM or ST:STUDY_TITLE 100 nM FA conditions ST:STUDY_SUMMARY Culture of K562 cells in RPMI media containing 2000 nM or 100 nM folic acid for ST:STUDY_SUMMARY 6 days in the presence or absence of the PKC inhibitor, GF109203X. These samples ST:STUDY_SUMMARY were followed up by metabolomics targeting polar metabolites. 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_longterm_PKCi_HILIC_2000nM_FA_1 Treatment:2000nM_FA_Veh RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1081.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_2000nM_FA_2 Treatment:2000nM_FA_Veh RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1082.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_2000nM_FA_3 Treatment:2000nM_FA_Veh RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1083.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_2000nM_FA_4 Treatment:2000nM_FA_Veh RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1084.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_2000nM_FA_GFX_1 Treatment:2000nM_FA_GFX RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1089.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_2000nM_FA_GFX_2 Treatment:2000nM_FA_GFX RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1090.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_2000nM_FA_GFX_3 Treatment:2000nM_FA_GFX RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1091.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_2000nM_FA_GFX_4 Treatment:2000nM_FA_GFX RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1092.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_100nM_FA_1 Treatment:100nM_FA_Veh RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1093.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_100nM_FA_2 Treatment:100nM_FA_Veh RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1094.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_100nM_FA_3 Treatment:100nM_FA_Veh RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1095.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_100nM_FA_4 Treatment:100nM_FA_Veh RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1096.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_100nM_FA_GFX_1 Treatment:100nM_FA_GFX RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1101.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_100nM_FA_GFX_2 Treatment:100nM_FA_GFX RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1102.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_100nM_FA_GFX_3 Treatment:100nM_FA_GFX RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1103.raw SUBJECT_SAMPLE_FACTORS K562 K562_longterm_PKCi_HILIC_100nM_FA_GFX_4 Treatment:100nM_FA_GFX RAW_FILE_NAME=Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1104.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 K562 cells were cultured for 6 days in 2000 nM folic acid + vehicle, 2000 nM TR:TREATMENT_SUMMARY folic acid + GF109203X (5uM), 100 nM folic acid + vehicle, and 100 nM folic acid TR:TREATMENT_SUMMARY + GF109203X (5uM). #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 Arbitrary Units MS_METABOLITE_DATA_START Samples K562_longterm_PKCi_HILIC_2000nM_FA_1 K562_longterm_PKCi_HILIC_2000nM_FA_2 K562_longterm_PKCi_HILIC_2000nM_FA_3 K562_longterm_PKCi_HILIC_2000nM_FA_4 K562_longterm_PKCi_HILIC_2000nM_FA_GFX_1 K562_longterm_PKCi_HILIC_2000nM_FA_GFX_2 K562_longterm_PKCi_HILIC_2000nM_FA_GFX_3 K562_longterm_PKCi_HILIC_2000nM_FA_GFX_4 K562_longterm_PKCi_HILIC_100nM_FA_1 K562_longterm_PKCi_HILIC_100nM_FA_2 K562_longterm_PKCi_HILIC_100nM_FA_3 K562_longterm_PKCi_HILIC_100nM_FA_4 K562_longterm_PKCi_HILIC_100nM_FA_GFX_1 K562_longterm_PKCi_HILIC_100nM_FA_GFX_2 K562_longterm_PKCi_HILIC_100nM_FA_GFX_3 K562_longterm_PKCi_HILIC_100nM_FA_GFX_4 Factors Treatment:2000nM_FA_Veh Treatment:2000nM_FA_Veh Treatment:2000nM_FA_Veh Treatment:2000nM_FA_Veh Treatment:2000nM_FA_GFX Treatment:2000nM_FA_GFX Treatment:2000nM_FA_GFX Treatment:2000nM_FA_GFX Treatment:100nM_FA_Veh Treatment:100nM_FA_Veh Treatment:100nM_FA_Veh Treatment:100nM_FA_Veh Treatment:100nM_FA_GFX Treatment:100nM_FA_GFX Treatment:100nM_FA_GFX Treatment:100nM_FA_GFX 1-methylnicotinamide 1508765220 1355796042 1456725405 1365370024 817689160.7 769015411.2 779167936.5 743866018.8 2023964147 1994699510 2026425142 1859793927 702240527.2 727221136.7 767745819.9 779448445.2 2-hydroxyglutarate 765747683.3 800907004 721792099.6 749829828.2 874619772 577524923.3 624665014 811488598.9 488048499.5 672532862.4 811827067.5 589018801.5 1018405729 976246052 731429564.7 804179933.2 2-oxobutyric_acid 4115641.828 4484002.406 4942898.617 4584942.928 4492591.252 5045230.904 5992454.25 7751512.409 2848371.785 3708339.886 4039151.473 3717447.527 6221106.479 6256300.203 6901845.314 6768001.524 2,3-Bisphosphoglycerate 3728575.464 4465268.508 4158831.405 3959412.663 3928322.573 4733071.016 4086910.154 3838970.605 6756078.554 4781408.995 5687638.58 6688004.179 4027154.837 3682719.547 3345652.444 3305036.626 3-methyl-2-oxopentanoic acid 16015390.59 16778231.1 15280423 17100302.71 11417679.07 11535092.62 11650720.31 9969396.269 10767261.29 10775770.12 9056409.701 10971516.59 9134982.035 9756462.215 10478179.31 7812649.758 3-phosphoglycerate 36846105.64 33979846.67 33797800.04 36031365.08 37567321.41 42754688.72 35173569.85 34790605.65 43520935.97 35748084.61 35168695.65 53039049.79 33065617.81 31528034.77 32328768.54 35760044.28 6-phosphogluconate 6386247.013 6730091.941 5930647.646 7390680.193 5996383.957 7319334.573 7316294.245 6500923.647 4427972.315 3769887.83 2934607.87 3872696.673 4859197.414 4352366.459 4873074.897 4319942.206 Acetyl CoA 6618236.039 6967927.183 6919993.659 6685388.905 8416927.736 8659765.433 8170351.716 7998897.829 5322726.42 5382189.068 5481455.641 5665370.559 6829487.241 6460241.718 6670946.804 6625772.307 acetylcarnitine 65975400.34 68683993.65 66948519.66 62524615.41 50573227.28 54920585.96 51886169.17 47513376.04 48373002.71 53252797.93 38065098.38 49186489.04 39632756.62 34365103.51 36371423.93 37537556.18 ADP 54515003.86 51007185.34 53143760.84 55372812.02 53204764.29 71561071.77 59648173.62 52253415.75 38657306.88 33666887.45 34742927.86 37169464.52 28812708.84 29118754.12 33659511.55 32018797.24 AICAR 79091828.16 65576934.26 65908639.06 51066348.36 37193679.56 36743256.59 36279199.37 32879109.61 507589529.1 502277517.5 509806648.4 523983456.5 172714233.4 170278626.2 181357582.5 172616378 alanine 19300429.96 20261401.68 17433664.31 21915688.49 15019743.75 13477971.53 17485368.77 10818105.8 29400557.54 43129106.2 34417561.24 25349397.13 32065683.12 32909956.21 25420485.39 24251781.4 Alpha Ketoglutarate 58003217.73 55304617.85 52918474.19 60252210.15 63923749.63 54090448.72 58180475.88 66844207.84 41902520.84 55250360.64 56460672.37 45474461.96 57756859.06 70696383.35 59301918.67 66433465.83 AMP-dGMP 19051679.04 19645515.75 19877082.81 19320908.61 19407177.4 19348779.97 17250693.83 18585034.58 13644476 13462255.8 7766991.88 13910475.29 14009158.98 14396992.31 15310589.9 15265127.86 arginine 4080241426 3943586375 4372765013 4141338876 4276146260 3359775161 2935251294 4090627503 3966286685 4341564973 4744473857 4489582683 3936956121 4180427199 3614113747 4519849089 ascorbate 38032199.64 19471011.7 19271918.33 18214105.14 16703863.42 16391713.84 53659270.14 18178615.94 17020822.91 11009884.03 9438901.899 11156915.83 12447392.56 11861376.12 9560923.622 9039725.901 asparagine 337625953.3 313430839.1 332841286.3 327573424.2 309627503.8 279151514.4 274516654.2 317196545.2 291545002.1 302711457.7 296864853 290482483.2 229883754.7 219821278.6 217300064.3 250931272.1 aspartate 805865026.8 715814315.1 733523022.3 794180162.2 980755746.9 916691637.3 876989821.6 1035628380 966834207.5 1032085387 1069611861 962974005.1 1175246687 1186668019 1233208484 1192928683 ATP 589062897.7 610323002.8 611046121.6 609486374 621592694.7 722271217.1 620958414.3 594986262.5 418566789.9 327976546.1 362652265.9 395683682.4 340800667.6 326278414.6 382040149.6 374836772 beta-alanine 146950556.4 162633535.9 163904423.4 159446182.3 165387242.3 153820881.8 153594273.5 173370843.4 158690764.3 174234592.2 177227077.3 157335399.8 160641526.4 169609926.4 148837145.7 181202267.9 betaine 757107543.7 757600716.8 699467933.9 638335001.4 1364301712 1371983924 1463155956 1467035362 891749179.2 915259511.8 937958604.1 1039600420 2300247033 2440677858 2514257611 2544596867 C5-Carnitines 86345601.51 84722366.68 86158679.44 81532369.72 94812647.5 95287306.53 82645276.53 93524121.84 179195929.6 187145034.4 185003746.6 189986898.7 83391657.33 86971883.79 96797355.17 96113741.6 cAMP 2638730.994 2402734.706 2319555.914 2067110.401 1759482.924 1667544.737 1862314.227 961437.7945 3480957.633 2961506.161 3356741.409 3421585.692 1298867.441 1481390.209 1157529.966 1327266.779 carnitine 142502940.7 147468062.1 144923458.7 132449046.9 108714975.3 108157143.9 105467778.6 110134381.7 141447287.5 155636862.8 134353191.8 145668116 102022967.8 92564834.81 104198085.7 96932933.41 CDP-choline 123807.1347 NA NA NA 552421.0464 797651.2308 1758678.728 686361.7271 697064.0403 525205.5157 606225.1916 670435.405 9476030.755 9613716.009 9311145.519 10127637.09 CDP 5970412.456 5901835.869 5774414.413 6023876.33 6062237.12 5725443.049 5556713.418 6280521.531 3833177.431 3723946.81 5340639.578 3828621.232 6524821.844 6305164.225 5613615.523 6096827.478 choline 78647907.6 90823908.9 82143045.32 83860003.43 159132183.2 163695896.1 151383814.5 143136071.5 11106793.41 9113114.427 9050815.43 NA 59160241.17 55543502.95 61383119.93 58568202.57 cis-aconitate 41519258.13 43228187.65 42796897.7 40763812.15 44670651.69 46397609.86 42475397.46 47531939.47 47258893.86 50581013.93 47443220.62 50322709.19 47829261.37 53667019.76 55601557.63 59583822.55 citrate 2253420280 2377895813 2334759359 2272300701 2357259452 2393105000 2129393149 2279093023 2221557928 2153827509 2284881266 2320425094 2548468410 2532988590 2494717576 2551030563 CMP 520077.1123 533871.7778 555271.1355 554684.8764 606432.0533 601819.8797 603912.7206 516647.6178 394862.2514 349617.964 193427.4591 273675.9651 1014735.701 973795.467 1052432.261 1253022.359 creatine 668382302.4 675458730.4 630881300.7 726358799.3 676143992.3 620557154.1 731805178.8 643945898.5 1134327735 1209132104 1137781361 943140535.4 1494177531 1512333892 1332426888 1221430413 CTP 47992811.31 47276581.85 49017792.97 51090623.5 46236764.95 55407561.57 49818996.47 47355933.73 42123546.41 36277115.78 39845374.99 44465117.18 51136751.96 49307644.42 54405179.46 54682590.89 cystathionine 144026077.6 145490243.9 151718255.6 150258059.9 170681847.9 153302376.1 143035799.5 161872944.2 189412623.1 186375775.1 181500099 210158472.2 72765829.14 69645056.21 76053563.68 97742268.02 cysteic acid 908493.0637 848822.5115 860756.3057 869676.4034 1131463.118 1248507.028 1096205.192 1199851.117 1535442.155 1347304.069 1249112.02 1346684.13 1299435.462 1285149.852 1378718.276 1358962.649 cystine 1635148.711 2686568.894 2869016.502 2198894.028 4679185.982 2487174.604 3893781.789 9124238.345 36829.2878 1864493.716 3916346.169 2708561.465 7258393.25 7284685.438 8364098.83 6396711.65 cytidine 1254793.808 1269925.209 1328719.006 1351278.435 3097936.752 3698190.639 4369846.883 3382235.005 1031750.732 2442265.045 1158654.318 1121865.364 6038922.701 7777322.48 7972835.435 6361008.243 dATP 1364447.528 1514364.326 1803993.476 1727397.251 1660987.432 1670071.525 1757859.756 2044082.048 1020149.991 873657.17 844700.736 1012110.97 542588.9158 928337.4084 875302.3311 884010.125 dCTP 1663794.662 1364619.455 1448258.191 1754428.733 1804417.611 2093346.462 2218290.685 2137059.285 1037672.996 1061579.027 1062937.73 1135300.527 1023483.229 1003371.215 1361321.407 977308.9538 dihydroxyacetone phosphate 31601227.95 33511735.55 28819253.25 29851440.04 30447275.63 19742007.33 11868258.23 11358460.61 11788206.62 16672348.92 19215480.52 14060655.89 16919526.54 16282008.1 11835734.11 11609550.11 dUMP NA NA NA NA NA NA NA NA 19504993.66 16604573.97 15945130.71 18757911.91 1477358.455 1516565.512 1791956.886 1884631.009 erythrose-4-phosphate 883375.3615 749781.7078 939048.0176 850411.1556 782223.0491 720471.1176 742336.1496 630278.0523 720061.4684 657828.8412 652663.5052 597927.6658 680310.983 671112.8452 592836.5714 415517.2123 F6P-G1P 50083077.53 49013858.27 54491179.88 51563475.82 54715592.62 68182144.3 67691579.8 50691985.39 163369755.4 130568303 108090503.3 136465044.1 72296643.56 72759826.58 90069294.4 83763556.07 formyl-methionine 11425759.71 10893858.88 11084384.94 12065121.35 9014385.339 9820684.809 8710630.146 8242708.061 8581829.483 7138839.293 8957630.464 8782543.438 7540879.599 7508342.153 8123692.261 7630141.854 Fructose-1,6-bisphosphate 10381537.01 10814077.6 12409277.19 11076583.25 10237318.18 9114255.033 7423496.574 8112091.448 9328918.266 8731653.889 8893647.505 10164720.57 10222072.41 10218802.93 10939272.54 11537272.24 gamma.aminobutyric acid 426677588.7 455611703.4 430993086.1 429274317.1 178345377.5 166808810.2 171312144.6 144298270.8 337223661 360252477 372473448.2 359503889.1 49882292.55 48546883.26 43406846.67 49926549.38 GAR 36289195.34 39978307.12 38514946.33 35970083.94 72573557.38 71124369.52 64629401.27 74287691.89 137520690.6 131045186.2 134157506.8 129240331.4 93470167.67 87171901.61 96769481.87 96338403.63 GDP 8029560.284 8723355.855 8811482.402 8080668.289 7665777.337 7864006.642 6767568.209 7728610.603 3971026.638 3578280.125 4430330.344 4487728.492 6912544.437 6431587.043 6298717.518 6205110.96 Glucose-6-phosphate 56619212.52 53714421.52 55534060.1 56168415.07 48565071.15 48660639.83 51785162.51 47606592.78 54037177.2 50144437.92 47681368.89 48115421.08 44696796.24 43661571.93 44229176.29 42520748.46 glutamate 1660369884 1545320184 1578452127 1588556040 1787486494 1682683019 1697529382 1810845404 1723202079 1816929197 1875022102 1764728200 1867922016 1796149369 1871136992 1937970848 glutamine 10335553663 10020526793 10015851326 10470898919 10021855024 9106093482 9240381968 10694619407 8491667279 9098735538 9723234193 8962755837 8707996944 8538895523 8101225823 8995481288 glycerate 112252304.6 121604141.1 108553929.2 110932758.8 125320451.7 100507498.1 121139108.1 164263767.4 76418760.6 84370181.63 104163154.3 93659899.67 165338312.2 157563280.2 134357156.3 141649923 Glycerophosphocholine 8679474873 9170988956 9599252704 8780213656 16709219899 16282418547 15251493908 15152505410 1372636643 1351000491 1354414367 1474350899 6939573269 6599126848 6607306550 7220205083 glycine 33337436.99 31573201.39 37865559.16 35718225.87 40278154.09 37388162.62 38348882.83 39325011.84 39132996.52 35911598.15 40990881.64 36358540.8 14019405.84 14938038.15 15731113.01 20205727.15 GMP 1410765.285 1486337.331 1668410.268 1508530.843 1491092.868 1507469.199 1274987.834 1446644.602 834765.7627 802269.7425 317608.5659 690424.2701 1992833.406 1949426.003 1927003.284 2300404.872 GSH 5046348631 5031654116 5222135132 5495411488 6110802980 6355439531 6444886652 6192773747 4823383611 5183199115 5776374111 5381934780 6524769099 6666487468 6256661213 6218562828 GSSG 102932749.8 100836353.7 83813271.32 87776849.12 104519022.9 83403501.3 112844122.3 117074444.2 102160367.3 64097282.24 53771721.99 86579832.21 136557963.1 121547241.9 99999038.42 102871643.7 GTP 34358879.37 37078961.65 36771982.86 37104521.24 32122666.22 37026912.37 32354438.3 32686786.56 20491775.86 17529133.22 20583429.11 22088321.54 24767619.52 23614678.94 25113071.56 26316748.22 histidine 1683212604 1650130550 1588948011 1747357166 1140187859 1029813479 1075494683 1238090931 2184901958 2215598425 2408371634 2291781588 1516917103 1464665186 1501613497 1185469748 hydroxyproline-gammaALA 133684332.2 117957904.8 124103018.5 134428082 113448420.9 114930508.5 108087482.2 109039598.4 128406096.5 128256392 128999734.5 117404675 78578725.56 77066418.92 83433350.88 93644401.34 hypoxanthine 2240862.016 2090218.533 1579133.062 2073895.171 1412569.443 1501766.257 2663113.898 1085633.711 932378.0564 3303563.966 1846659.554 366106.7251 1138216.039 1922407.087 759285.8097 1079647.238 IMP 3062402.818 3218391.159 3057582.819 2567127.95 2200736.025 1934249.834 1656143.695 1705595.713 3650359.697 3728964.26 3875841.119 4288578.759 1976307.107 1773622.608 1908947.074 2124037.71 isoleucine 1619007152 1515188260 1628233348 1522130920 1386171803 1335669895 1313959754 1333430367 1531504648 1465212155 1496942098 1517048335 1066019937 1033257731 1051657014 1102962403 Itaconic Acid 8062558.629 8495791.609 7612931.313 7348351.554 14074473.36 8673727.26 10776769.45 10856255.21 5551027.194 5956398.904 7461694.317 7343804.592 16303041.17 12469872.54 11766197.44 9815953.624 kynurenine 3202497.667 2988783.511 3088498.239 3188037.493 2308038.374 2733597.37 2800265.888 2847851.673 2926305.381 2686905.86 3266016.841 3298024.481 1752964.882 1952094.873 2328095.413 2112583.955 lactic acid 364905735.8 392339564.2 419104955.6 406118880 374974588.3 365354929.7 265204812.9 275840562 131543298.1 129120056 113844838.6 111983972.3 104592332.9 108216567.4 118254376 137993020.9 leucine 1653504613 1560530261 1683906128 1641323874 1374480240 1364513133 1318613029 1308117677 1517948053 1513331691 1547856000 1519816226 1043114194 1010426842 1076795983 1145850934 lysine 96213907.92 88179739.06 101469274.3 93786385.63 91879170.04 74969037.87 52729659.34 81396939.87 119875556.5 120779662 129556392 138558880.3 82377694.39 94763205.16 78763395.38 104409850 mannose 8560487.329 9819784.45 12912273.11 10329659.2 12857721.74 20514767.05 15293070.8 15454362.05 20526524.21 22068217.8 19454112.03 22092359.26 15654715.41 16837315.82 15486601.17 18517107.68 Methionine sulfoxide 132032327 140435080.2 122798822.3 130996113.5 121073277.1 114980172.3 118028980.5 136181139.8 148513439 112523568.2 134946182.8 167717215.6 136603769.3 127706182 105855308.4 101099734.8 methionine 806474510.9 762006742 809893497.1 832039128.4 687660602.8 625595046.7 613484937.7 614911392.2 760258673 809259861.1 787910885.2 769475703.3 481754340.2 473802657.9 483441834.1 518260632.7 methylthioadenosine 116844923.5 115251157.6 128663174.9 115573202.7 108754399.1 130093127.4 114161107.3 104283482.1 98798768.15 98812057.32 93269880.7 105208552.5 73518267.59 77065541.48 84431909.78 77012057.99 Mevalonate 60799911.56 56031451.52 58323034.88 60658784.51 60131931.14 56117588.92 53639763.09 62169113.46 48797905.94 53531749.11 56520931.83 53017902.07 50420053.91 46900385.19 48741612.76 51567342.84 myo.inositol 1211169429 1068945854 1159609742 1137346588 1555637905 1476341422 1580920955 1558998580 2477315783 2468343953 2588755921 2409054010 1674310919 1640897692 1732114438 2238414799 N-acetylglutamate 5024662.306 4498377.523 4359899.461 4983924.017 4849241.567 4886097.169 4297093.371 4606056.39 1186146.45 1145745.657 1218973.277 1298591.456 1838736.096 1811973.901 1698017.18 1669535.067 N-acetylphenylalanine 1826805.878 1979028.352 1869811.615 1845964.303 1792392.527 2224826.89 1967994.797 1732473.536 1273469.871 1002576.883 1087731.938 1215921.747 1171571.997 1116725.651 1187680.799 945383.0976 NAD+ 350898290.5 347869212.5 354037846.1 346548682.6 340285600.7 352038972.1 340399723.5 356354702.1 267238764.5 260540825.7 287915284.4 284796564.1 305350221.7 276798309 289549829.7 296703000.4 NADP+ 5825532.438 11033849.21 12456530.49 6935094.995 6613842.108 12580000.64 5166107.725 5229576.207 9526265.548 6223905.57 12763547.25 11567057.03 6818953.255 6856712.175 6513194.942 7142123.45 niacinamide 170918778.9 167178605.1 149005759.6 163559205.1 165387600.5 174116341.3 169410901.3 161117481.2 155668549.1 122157969 126511738.8 133026312.6 151093843.8 134663095.3 143329860.8 112738153.2 O-phosphoethanolamine 1532396.715 1577913.505 1627445.388 1540866.855 12932115.59 16624355.9 21076721.9 16613847.41 20269478.17 18621296.6 19888302.33 25360387.27 98118473.13 98331272.98 97261514.39 92803524.18 ornithine 27917000.58 28173525.06 29897398.6 27605410.62 28230031.13 19618474.8 19532014.26 27663515.23 20808764.45 21880909.22 22055343.7 19515531.74 21615575.75 24172457.4 17794586.15 25823063.49 orotate 5136530.177 6186342.363 5100106.377 4359708.068 2897430.693 3828879.459 2588968.037 3635663.871 1077890.379 959404.1108 857825.8616 787781.6468 588698.5121 784638.2877 714879.2378 1328775.577 palmitate 1023609076 1349515806 652493170.5 1147895323 1074358839 910445065.5 818683355.2 1386802834 376297360.8 503173501.4 606456954 254311515.3 663629330 426834792.6 417140251.6 298248276.3 Pantothenate 1254523500 1270825243 1200286414 1240431326 1439678128 1459594024 1449243652 1411317105 986637338 945243155.1 985580124.7 988357778.8 1132885402 1167330145 1196601733 1066153591 phenylalanine 198460376.4 185386091.7 199975266.8 209182756.9 154676921.4 167023372.5 152556711.3 161142067 194057341.9 185195315.1 188355282.4 191284313 124135281.3 119214781.8 129609838.8 134934531.7 phosphocholine 31584155517 31437069797 30721815561 31654153221 23122216108 23329889573 21047277383 22825875603 11281820546 12128688707 12110363605 12611707854 9645521635 9652952564 9400094422 9924321396 phosphocreatine 7803553.212 6631135.684 8580458.432 7924532.094 16068876.99 16147946.85 18079236.56 18355383.64 19121197.43 15186635.55 20360110.84 21353400.42 38574021.11 37976919.34 39388048.21 39671102.2 phosphoenolpyruvate 21563250.13 22418566.57 22783173.6 22565097.69 30776622.5 31597319.06 24629963.97 27129563.75 26785626.92 24147832.34 22635588.21 23545415.58 24495418.72 24785751.42 27102656.16 34865168.14 phosphoserine 1665950.65 1487751.21 1676664.645 1754169.289 2879057.881 2797419.08 2019471.072 2979165.702 4776847.791 5665176.758 5829414.82 5607987.987 2511325.735 2369536.538 2549558.889 3360663.278 proline 13872633480 13436002245 13436437299 13256150685 12450757291 10886899685 10834024317 12654503689 11353261651 12194721233 12534782990 12108781992 9167585475 9214115893 9222326654 10131007796 propionylcarnitine 26543782.21 23505626.69 19786252.75 23749352.32 18844366.68 19914902.34 17465385.65 18847832.65 23041181.75 23200104.45 23254017.12 22046514.8 14453496.44 14446417.71 14679768.72 13374936.08 Pyridoxine 211417134.9 212985679.6 225801497.3 202522459.7 223078967.6 228103433 212232614.7 243886883.9 232613327.2 227842669.7 233047584.7 248896548.4 221257463.8 230532361.3 228544938.8 222264863 pyruvate 5474778.745 6266918.191 7169543.034 6734198.624 8269213.525 5843599.531 5465798.921 9223617.664 3118712.28 4537000.67 4471274.461 3180796.759 3608746.61 3905465.803 5137035.714 3739874.898 Ribose-1-phosphate 1585230.741 1814503.963 1766297.675 1626739.902 2225214.486 2534567.777 2276476.492 1974722.647 16625820.58 14870442.79 15314360.14 15856179.37 9443501.237 9331495.115 10625254.71 9440407.339 Ribose-Ribulose-5-phosphate-3Me-Lys 10259032.14 11767269.44 11001125.77 13120646.35 7995479.109 5621652.15 4570789.969 5423613.014 10339674.39 11902094.02 10931497.71 12394476.21 9799364.702 10959339.41 9286827.156 8639581.097 S-Adenosyl-L-Homocysteine 13250110.89 15844144.96 14774664.99 14147436.39 16428816.74 16154706.45 14439744.45 14454060.06 12864882.11 10621923.82 12970334.24 13404402.61 13676058.81 13235977.34 12331846.5 11473246.09 S-Adenosyl-L-methionine 434195505.6 448544271.9 434949098.5 456466958.9 515029902.7 495993960.8 527851069.3 572143127.6 377536623.1 400249211.9 455641430.5 407946472.2 561868662 532108225.2 493355900 534683238.6 sarcosine 22656046.14 22204446.4 20890757.27 24860754.39 17172984.09 15489277.78 20498152.94 18873244.91 32608511.88 44290417.84 36267947.91 28850175.22 32065683.12 33887443.04 31832734.46 24249304.88 Sedoheptulose-7-phosphate 10155167.15 9795762.767 10053900.36 10484169.34 9725038.437 11031180.47 11743785.68 8439029.465 35163286.46 27540790.47 20071083.1 27537434.55 15748261.65 16299778.55 22297047.84 19369395.27 serine 92379305.57 85213934.14 93684400.89 92372244.24 90430100.34 84379174.44 81373912.2 88214988.07 102068348.7 103207264.1 103018208.5 99069965.56 74353318.81 72986967.1 74721181.32 83886745.32 sorbitol 1113727.927 1309438.443 1347727.919 1135749.607 524875.5206 1070240.386 596848.961 272240.4875 2685807.195 2449965.779 1684152.504 2082794.099 1276498.637 1063794.05 1513047.124 1127945.443 succinate 25107308.72 23441147.49 22205242.36 23018463.53 15836562.19 22213255.22 20996769.55 20460026.72 15402603.75 10631391.79 13146166.57 12595032.82 23875833.58 22939040.93 15743627.79 14865243.04 succinyl-CoA 2178850.009 1688272.471 2373148.338 2000814.338 2355321.555 2298677.121 2589265.588 2343766.233 2672136.962 2889737.172 2524108.252 2649038.221 1722196.854 2088783.935 2208600.153 2250764.527 taurine 32217514.17 30316346.41 30302070.55 36060476.14 37805741.87 43861432.36 47114168.79 42819295.06 75717228.94 105097931.8 80482202.8 69526162.38 72680610.97 71146855.08 78984697.99 73374271.4 threonine 374497524.7 378443728.3 422630498.3 376759294.1 347845728.6 347325064.9 332536525.4 367278969.1 426118097.7 439903176.1 441739078.9 446066743 332301994.2 296662675.1 306296684.7 348987922.3 trans-urocanate 39636399.52 35409888.59 32463995.28 30621819.67 27569698.71 25663750.87 120906807.9 35475454.65 37341562.93 41083272.94 34371706.25 18736838.8 41314731.32 43092055.39 47065044.8 18426264.26 tryptophan 200573870.5 184462562.8 200086280.2 205143799.4 172541765.1 156721529 153744192.8 156649049.1 187625039.6 188722464.5 183055940.3 188238436.3 122335005.9 117986232.5 122992047.8 125251990 tyrosine 523508577.5 502264775.8 545124790.2 533566332.5 455942869 457129576.3 450411670.2 472968748.6 443351472.3 458485254.5 492290026.9 490248535.1 416644751.4 402460101.4 406029611.8 385949844.2 UDP-GlcNAc 78746618.72 68273208.81 78560458.04 76741093.15 97657137.38 97107214.8 93855753.08 102021782.7 59567668.4 62173649.67 64387722.63 63519131.62 94912086.59 95492290.15 102436471.2 99205753.27 UDP 24909063.31 25820610.24 25519276.04 27169353.13 24677755.87 27174381.2 22600835.26 22978587.53 29889687.09 23664962.32 41264105.68 28988440.92 24623182.31 25555509.84 23622369.01 25911623.72 UMP 3210004.685 2938316.788 3123804.664 3553786.582 3458851.383 3688421.866 3333124.441 3461519.556 2885853.639 2928569.881 2402040.436 3046006.168 4553113.837 4448554.273 4820909.69 5552148.04 UTP 233297471 218758075.3 225533077 235824818.7 208464452.1 243809179.6 214690422.4 197919405.2 327711881.9 270390830.1 296528723.4 325887873.7 270979913.9 268545957.2 296653954.1 298341198.5 valine 446678393.4 436783102.1 445453052.9 442426989.7 389409950 361117514.6 353287373.5 355952378.6 436398371 460134690 436081954.1 436995204.5 313021043.4 304339553.5 301095291.8 314042800.1 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Standardized name Formula Exact mass Sub class 1-methylnicotinamide 1-Methyl nicotinamide C7H9N2O 137.0715 Pyridine alkaloids 2-hydroxyglutarate 2-Hydroxyglutaric acid C5H8O5 148.0372 Dicarboxylic acids 2-oxobutyric_acid 3-Methyl pyruvic acid C4H6O3 102.0317 Oxo FA 2,3-Bisphosphoglycerate - 3-methyl-2-oxopentanoic acid 3-Methyl-2-oxovaleric acid C6H10O3 130.063 Short-chain keto acids 3-phosphoglycerate 3-Phosphoglyceric acid C3H7O7P 185.9929 Short-chain 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 ADP C10H15N5O10P2 427.0294 Purine rNDP AICAR AICAR C9H14N4O5 258.0964 Imidazole ribonucleosides and ribonucleotides alanine Alanine C3H7NO2 89.0477 Amino acids Alpha Ketoglutarate 2-Oxoglutaric acid C5H6O5 146.0215 TCA acids AMP-dGMP - arginine Arginine C6H14N4O2 174.1117 Amino acids ascorbate Vitamin C C6H8O6 176.0321 Gamma butyrolactones asparagine Asparagine C4H8N2O3 132.0535 Amino acids aspartate Aspartic acid C4H7NO4 133.0375 Amino acids ATP ATP C10H16N5O13P3 506.9958 Purine rNTP beta-alanine beta-Alanine C3H7NO2 89.0477 Amino acids betaine Betaine C5H11NO2 117.079 Amino acids 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 choline Choline C5H14NO 104.1075 Cholines cis-aconitate cis-Aconitic acid C6H6O6 174.0164 TCA acids citrate Citric acid C6H8O7 192.027 TCA acids CMP CMP C9H14N3O8P 323.0519 Pyrimidine rNMP creatine Creatine C4H9N3O2 131.0695 Amino acids CTP CTP C9H16N3O14P3 482.9845 Pyrimidine rNTP cystathionine Cystathionine C7H14N2O4S 222.0674 Amino acids cysteic acid Cysteic acid C3H7NO5S 169.0045 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 dihydroxyacetone phosphate Dihydroxyacetone phosphate C3H7O6P 169.998 Short-chain acids dUMP dUMP C9H13N2O8P 308.041 Pyrimidine dNMP erythrose-4-phosphate Erythrose 4-phosphate C4H9O7P 200.0086 Monosaccharide phosphates F6P-G1P - formyl-methionine N-Formylmethionine C6H11NO3S 177.046 Amino acids Fructose-1,6-bisphosphate Fructose 1,6-bisphosphate C6H14O12P2 339.9961 Monosaccharide phosphates gamma.aminobutyric acid gamma-Aminobutyric acid C4H9NO2 103.0633 Amino FA 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 Glutamic acid C5H9NO4 147.0532 Amino acids glutamine Glutamine C5H10N2O3 146.0691 Amino acids glycerate Glyceric acid C3H6O4 106.0266 Sugar acids Glycerophosphocholine sn-Glycero-3-phosphocholine C8H20NO6P 257.1028 Organic phosphoric acids glycine Glycine C2H5NO2 75.032 Amino acids GMP GMP C10H14N5O8P 363.058 Purine rNMP GSH Glutathione C10H17N3O6S 307.0838 Tripeptides GSSG Oxidized glutathione C20H32N6O12S2 612.152 Tripeptides GTP GTP C10H16N5O14P3 522.9907 Purine rNTP histidine Histidine C6H9N3O2 155.0695 Amino acids hydroxyproline-gammaALA - hypoxanthine Hypoxanthine C5H4N4O 136.0385 Hypoxanthines IMP IMP C10H13N4O8P 348.0471 Purine rNMP isoleucine Isoleucine C6H13NO2 131.0946 Amino acids Itaconic Acid Itaconic acid C5H6O4 130.0266 Dicarboxylic acids kynurenine Kynurenine C10H12N2O3 208.0848 Amino acids lactic acid Lactic acid C3H6O3 90.0317 Short-chain acids leucine Leucine C6H13NO2 131.0946 Amino acids lysine Lysine C6H14N2O2 146.1055 Amino acids mannose Mannose C6H12O6 180.0634 Hexoses Methionine sulfoxide Methionine sulfoxide C5H11NO3S 165.046 Amino acids methionine Methionine C5H11NO2S 149.0511 Amino acids methylthioadenosine Methylthioadenosine C11H15N5O3S 297.0896 Purine ribonucleosides Mevalonate Mevalonic acid C6H12O4 148.0736 Hydroxy FA myo.inositol Myo-inositol C6H12O6 180.0634 Inositols N-acetylglutamate N-Acetylglutamic acid C7H11NO5 189.0637 Amino acids N-acetylphenylalanine N-Acetylphenylalanine C11H13NO3 207.0895 Amino acids NAD+ NAD+ C21H27N7O14P2 663.1091 Nicotinamide dinucleotides NADP+ NADP+ C21H28N7O17P3 743.0755 Nicotinamide dinucleotides niacinamide Niacinamide C6H6N2O 122.048 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 Phenylalanine C9H11NO2 165.079 Amino acids phosphocholine Choline phosphate C5H14NO4P 183.066 Cholines phosphocreatine Phosphocreatine C4H10N3O5P 211.0358 Amino acids phosphoenolpyruvate Phosphoenolpyruvic acid C3H5O6P 167.9824 Short-chain acids phosphoserine Phosphoserine C3H8NO6P 185.0089 Amino acids proline Proline C5H9NO2 115.0633 Amino acids propionylcarnitine CAR 3:0 C10H19NO4 217.1314 Acyl carnitines Pyridoxine Pyridoxine C8H11NO3 169.0739 Pyridine alkaloids pyruvate Pyruvic acid C3H4O3 88.016 Short-chain acids Ribose-1-phosphate Ribose 1-phosphate C5H11O8P 230.0192 Monosaccharide phosphates Ribose-Ribulose-5-phosphate-3Me-Lys - S-Adenosyl-L-Homocysteine S-Adenosylhomocysteine C14H20N6O5S 384.1216 Other purines S-Adenosyl-L-methionine S-Adenosylmethionine C15H23N6O5S 399.1451 Other purines sarcosine Sarcosine C3H7NO2 89.0477 Amino acids Sedoheptulose-7-phosphate Sedoheptulose 7-phosphate C7H15O10P 290.0403 Monosaccharide phosphates serine Serine C3H7NO3 105.0426 Amino acids sorbitol Sorbitol C6H14O6 182.079 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 Threonine C4H9NO3 119.0582 Amino acids trans-urocanate Urocanic acid C6H6N2O2 138.0429 Imidazole alkaloids tryptophan Tryptophan C11H12N2O2 204.0899 Amino acids tyrosine Tyrosine C9H11NO3 181.0739 Amino acids UDP-GlcNAc UDP-N-acetylglucosamine C17H27N3O17P2 607.0816 Pyrimidine rNDP UDP UDP C9H14N2O12P2 404.0022 Pyrimidine rNDP UMP UMP C9H13N2O9P 324.0359 Pyrimidine rNMP UTP UTP C9H15N2O15P3 483.9685 Pyrimidine rNTP valine Valine C5H11NO2 117.079 Amino acids METABOLITES_END #END