{ "METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002899","ANALYSIS_ID":"AN004758","VERSION":"1","CREATED_ON":"October 1, 2023, 8:29 pm"}, "PROJECT":{"PROJECT_TITLE":"Folate depletion induces erythroid differentiation through perturbation of de novo purine synthesis","PROJECT_SUMMARY":"Folate, an essential vitamin, is a one-carbon acceptor and donor in key metabolic reactions. Erythroid cells harbor a unique sensitivity to folate deprivation, as revealed by the primary pathological manifestation of nutritional folate deprivation: megaloblastic anemia. To study this metabolic sensitivity, we applied mild folate depletion to human and mouse erythroid cell lines, and primary murine erythroid progenitors. We show that folate depletion induces early blockade of purine synthesis and accumulation of the purine synthesis intermediate and signaling molecule, AICAR, followed by enhanced heme metabolism, hemoglobin synthesis, and erythroid differentiation. This is phenocopied by inhibition of folate metabolism using the SHMT1/2 inhibitor - SHIN1, and by AICAR supplementation. Mechanistically, the metabolically-driven differentiation is independent of nucleotide sensing through mTORC1 and AMPK, and is instead mediated by protein kinase C (PKC). Our findings suggest that folate deprivation-induced premature differentiation of erythroid progenitor cells is a molecular etiology to folate-deficiency induced anemia.","INSTITUTE":"Boston Children''s Hospital, Harvard Medical School","DEPARTMENT":"pathology","LABORATORY":"Kanarek Lab","LAST_NAME":"Kanarek","FIRST_NAME":"Naama","ADDRESS":"Enders 1116.2, 300 Longwood Ave, Boston, MA 02115","EMAIL":"naama.kanarek@childrens.harvard.edu","PHONE":"(617) 355-7433"}, "STUDY":{"STUDY_TITLE":"Polar metabolite levels in erythroid progenitor cells following SHIN1 and inosine treatment","STUDY_SUMMARY":"Culture of erythroid progenitor cells cultured in SFEM II media supplemented with SHIN1 and/or inosine for 48 hours followed up by metabolomics targeting polar metabolites.","INSTITUTE":"Boston Children''s Hospital, Harvard Medical School","DEPARTMENT":"pathology","LABORATORY":"Kanarek Lab","LAST_NAME":"Kanarek","FIRST_NAME":"Naama","ADDRESS":"Enders 1116.2, 300 Longwood Ave, Boston, MA 02115","EMAIL":"naama.kanarek@childrens.harvard.edu","PHONE":"6173557433","NUM_GROUPS":"4"}, "SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090","CELL_BIOSOURCE_OR_SUPPLIER":"Lineage depleted erythroid progenitor cells isolated from E14.5 mice."}, "SUBJECT_SAMPLE_FACTORS":[ { "Subject ID":"Erythroid_Progenitor", "Sample ID":"EP_Vehicle_HILIC_1", "Factors":{"Treatment":"Vehicle"}, "Additional sample data":{"RAW_FILE_NAME":"Copy of 20220715_AM_ErythProg3_SHIN_ino_AM883.raw"} }, { "Subject ID":"Erythroid_Progenitor", "Sample ID":"EP_Vehicle_HILIC_2", "Factors":{"Treatment":"Vehicle"}, "Additional sample data":{"RAW_FILE_NAME":"Copy of 20220715_AM_ErythProg3_SHIN_ino_AM884.raw"} }, { "Subject ID":"Erythroid_Progenitor", "Sample ID":"EP_Vehicle_HILIC_3", "Factors":{"Treatment":"Vehicle"}, "Additional sample data":{"RAW_FILE_NAME":"Copy of 20220715_AM_ErythProg3_SHIN_ino_AM885.raw"} }, { "Subject ID":"Erythroid_Progenitor", "Sample ID":"EP_SHIN1_HILIC_1", "Factors":{"Treatment":"SHIN1"}, "Additional sample data":{"RAW_FILE_NAME":"Copy of 20220715_AM_ErythProg3_SHIN_ino_AM886.raw"} }, { "Subject ID":"Erythroid_Progenitor", "Sample ID":"EP_SHIN1_HILIC_2", "Factors":{"Treatment":"SHIN1"}, "Additional sample data":{"RAW_FILE_NAME":"Copy of 20220715_AM_ErythProg3_SHIN_ino_AM887.raw"} }, { "Subject ID":"Erythroid_Progenitor", "Sample ID":"EP_SHIN1_HILIC_3", "Factors":{"Treatment":"SHIN1"}, "Additional sample data":{"RAW_FILE_NAME":"Copy of 20220715_AM_ErythProg3_SHIN_ino_AM888.raw"} }, { "Subject ID":"Erythroid_Progenitor", "Sample ID":"EP_Inosine_HILIC_1", "Factors":{"Treatment":"Inosine"}, "Additional sample data":{"RAW_FILE_NAME":"Copy of 20220715_AM_ErythProg3_SHIN_ino_AM889.raw"} }, { "Subject ID":"Erythroid_Progenitor", "Sample ID":"EP_Inosine_HILIC_2", "Factors":{"Treatment":"Inosine"}, "Additional sample data":{"RAW_FILE_NAME":"Copy of 20220715_AM_ErythProg3_SHIN_ino_AM890.raw"} }, { "Subject ID":"Erythroid_Progenitor", "Sample ID":"EP_Inosine_HILIC_3", "Factors":{"Treatment":"Inosine"}, "Additional sample data":{"RAW_FILE_NAME":"Copy of 20220715_AM_ErythProg3_SHIN_ino_AM891.raw"} }, { "Subject ID":"Erythroid_Progenitor", "Sample ID":"EP_SHIN1_Inosine_HILIC_1", "Factors":{"Treatment":"SHIN1_Inosine"}, "Additional sample data":{"RAW_FILE_NAME":"Copy of 20220715_AM_ErythProg3_SHIN_ino_AM892.raw"} }, { "Subject ID":"Erythroid_Progenitor", "Sample ID":"EP_SHIN1_Inosine_HILIC_2", "Factors":{"Treatment":"SHIN1_Inosine"}, "Additional sample data":{"RAW_FILE_NAME":"Copy of 20220715_AM_ErythProg3_SHIN_ino_AM893.raw"} }, { "Subject ID":"Erythroid_Progenitor", "Sample ID":"EP_SHIN1_Inosine_HILIC_3", "Factors":{"Treatment":"SHIN1_Inosine"}, "Additional sample data":{"RAW_FILE_NAME":"Copy of 20220715_AM_ErythProg3_SHIN_ino_AM894.raw"} } ], "COLLECTION":{"COLLECTION_SUMMARY":"One million cells from culture were collected via centrifugation for 20 seconds at 18,000xG, washed with 0.9% NaCl, and collected via centrifugation for 20 seconds at 18,000xG","SAMPLE_TYPE":"Cultured cells"}, "TREATMENT":{"TREATMENT_SUMMARY":"Erythroid progenitor cells were cultured for 48hr in SFEM II media containing vehicle, SHIN1 (1.25 uM), inosine (100 uM), or SHIN1+inosine."}, "SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Pellet was resuspended in extraction buffer (80% Methanol, 25 mM Ammonium Acetate and 2.5 mM Na-Ascorbate prepared in LC-MS water, supplemented with isotopically-labelled amino acid standards [Cambridge Isotope Laboratories, MSK-A2-1.2], aminopterin, and reduced glutathione standard [Cambridge Isotope Laboratories, CNLM-6245-10]). Samples were vortexed for 10 sec, then centrifuged for 10 minutes at 18,000 g to pellet cell debris. The supernatant was divided into two tubes and dried on ice using a liquid nitrogen dryer. One tube of dried sample was used for polar metabolite detection. Dried samples were resuspended in 25 μL water"}, "CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Sample was injected into a ZIC-pHILIC 150 x 2.1 mm (5 μm particle size) column (EMD Millipore). operated on a Vanquish™ Flex UHPLC Systems (Thermo Fisher Scientific, San Jose, CA, USA). Chromatographic separation was achieved using the following conditions: buffer A was acetonitrile; buffer B was 20 mM ammonium carbonate, 0.1% ammonium hydroxide in water; resulting pH is around 9 without pH adjustment. Gradient conditions we used were: linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 min: hold at 20% B at 150 mL/min flow rate. The column oven and autosampler tray were held at 25 °C and 4 °C, respectively.","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"EMD Millipore ZIC-HILIC (100 x 2.1 mm,3.5 um)","SOLVENT_A":"100% acetonitrile","SOLVENT_B":"100% water; 20 mM ammonium carbonate; 0.1% ammonium hydroxide","FLOW_GRADIENT":"linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 min: hold at 20% B at 150 mL/min flow rate","FLOW_RATE":"150 mL/min","COLUMN_TEMPERATURE":"25"}, "ANALYSIS":{"ANALYSIS_TYPE":"MS"}, "MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"Polar metabolites were relatively quantified while referencing an in-house library of chemical standards and using TraceFinder 4.1 (Thermo Fisher Scientific, Waltham, MA, USA), with a 5 ppm mass tolerance."}, "MS_METABOLITE_DATA":{ "Units":"peak area", "Data":[{"Metabolite":"hydroxyglutarate","EP_Vehicle_HILIC_1":"786541911.2","EP_Vehicle_HILIC_2":"465532202","EP_Vehicle_HILIC_3":"848470436.9","EP_SHIN1_HILIC_1":"1147902041","EP_SHIN1_HILIC_2":"799786186.7","EP_SHIN1_HILIC_3":"829919564.4","EP_Inosine_HILIC_1":"680603250.6","EP_Inosine_HILIC_2":"883204989.7","EP_Inosine_HILIC_3":"515762343.1","EP_SHIN1_Inosine_HILIC_1":"1204592962","EP_SHIN1_Inosine_HILIC_2":"990573403.8","EP_SHIN1_Inosine_HILIC_3":"850412958.8"},{"Metabolite":"2-oxobutyric acid","EP_Vehicle_HILIC_1":"44822451.4","EP_Vehicle_HILIC_2":"52716116.88","EP_Vehicle_HILIC_3":"45619113.89","EP_SHIN1_HILIC_1":"63478080.22","EP_SHIN1_HILIC_2":"50111881.29","EP_SHIN1_HILIC_3":"58321549.51","EP_Inosine_HILIC_1":"42343339.35","EP_Inosine_HILIC_2":"42072279.69","EP_Inosine_HILIC_3":"40849678.42","EP_SHIN1_Inosine_HILIC_1":"48769060.76","EP_SHIN1_Inosine_HILIC_2":"39012793.03","EP_SHIN1_Inosine_HILIC_3":"45135088.27"},{"Metabolite":"3-methyl-2-oxopentanoic acid","EP_Vehicle_HILIC_1":"4240516.062","EP_Vehicle_HILIC_2":"5418690.65","EP_Vehicle_HILIC_3":"6977386.066","EP_SHIN1_HILIC_1":"3243883.333","EP_SHIN1_HILIC_2":"4468840.324","EP_SHIN1_HILIC_3":"4358598.062","EP_Inosine_HILIC_1":"5998255.995","EP_Inosine_HILIC_2":"5085570.93","EP_Inosine_HILIC_3":"5739270.369","EP_SHIN1_Inosine_HILIC_1":"6535394.824","EP_SHIN1_Inosine_HILIC_2":"5492833.863","EP_SHIN1_Inosine_HILIC_3":"6754701.511"},{"Metabolite":"3-phosphoglycerate","EP_Vehicle_HILIC_1":"5165927.639","EP_Vehicle_HILIC_2":"4475660.302","EP_Vehicle_HILIC_3":"4434036.384","EP_SHIN1_HILIC_1":"8751791.741","EP_SHIN1_HILIC_2":"5649378.658","EP_SHIN1_HILIC_3":"3999661.562","EP_Inosine_HILIC_1":"3966338.444","EP_Inosine_HILIC_2":"4945527.608","EP_Inosine_HILIC_3":"4203189.635","EP_SHIN1_Inosine_HILIC_1":"2826300.308","EP_SHIN1_Inosine_HILIC_2":"3437079.848","EP_SHIN1_Inosine_HILIC_3":"3777568.214"},{"Metabolite":"6-phosphogluconate","EP_Vehicle_HILIC_1":"214692.9593","EP_Vehicle_HILIC_2":"193053.1775","EP_Vehicle_HILIC_3":"272091.0899","EP_SHIN1_HILIC_1":"734895.8667","EP_SHIN1_HILIC_2":"378564.8338","EP_SHIN1_HILIC_3":"383735.7455","EP_Inosine_HILIC_1":"330585.3168","EP_Inosine_HILIC_2":"352731.3959","EP_Inosine_HILIC_3":"253842.6537","EP_SHIN1_Inosine_HILIC_1":"158724.811","EP_SHIN1_Inosine_HILIC_2":"181700.4967","EP_SHIN1_Inosine_HILIC_3":"265176.1862"},{"Metabolite":"Acetyl-CoA","EP_Vehicle_HILIC_1":"2156149.193","EP_Vehicle_HILIC_2":"2409363.551","EP_Vehicle_HILIC_3":"1641313.68","EP_SHIN1_HILIC_1":"1064567.172","EP_SHIN1_HILIC_2":"674692.0878","EP_SHIN1_HILIC_3":"640728.6822","EP_Inosine_HILIC_1":"1746707.277","EP_Inosine_HILIC_2":"2043861.932","EP_Inosine_HILIC_3":"1685525.793","EP_SHIN1_Inosine_HILIC_1":"1833161.655","EP_SHIN1_Inosine_HILIC_2":"1965196.247","EP_SHIN1_Inosine_HILIC_3":"1884565.968"},{"Metabolite":"AICAR","EP_Vehicle_HILIC_1":"0","EP_Vehicle_HILIC_2":"47496.68745","EP_Vehicle_HILIC_3":"0","EP_SHIN1_HILIC_1":"4875473.64","EP_SHIN1_HILIC_2":"3557129.55","EP_SHIN1_HILIC_3":"2091818.763","EP_Inosine_HILIC_1":"28790.13882","EP_Inosine_HILIC_2":"30531.33572","EP_Inosine_HILIC_3":"23580.63246","EP_SHIN1_Inosine_HILIC_1":"0","EP_SHIN1_Inosine_HILIC_2":"0","EP_SHIN1_Inosine_HILIC_3":"37079.46159"},{"Metabolite":"alanine","EP_Vehicle_HILIC_1":"29313550.26","EP_Vehicle_HILIC_2":"25745270.61","EP_Vehicle_HILIC_3":"27133512.09","EP_SHIN1_HILIC_1":"32710144.44","EP_SHIN1_HILIC_2":"34841093.17","EP_SHIN1_HILIC_3":"38669048.62","EP_Inosine_HILIC_1":"27085705.92","EP_Inosine_HILIC_2":"23395031.72","EP_Inosine_HILIC_3":"25271430.61","EP_SHIN1_Inosine_HILIC_1":"29715010.89","EP_SHIN1_Inosine_HILIC_2":"25140793.06","EP_SHIN1_Inosine_HILIC_3":"25989127.87"},{"Metabolite":"AMP","EP_Vehicle_HILIC_1":"778836.1044","EP_Vehicle_HILIC_2":"1065014.302","EP_Vehicle_HILIC_3":"808842.5746","EP_SHIN1_HILIC_1":"251776.2645","EP_SHIN1_HILIC_2":"154179.53","EP_SHIN1_HILIC_3":"205829.871","EP_Inosine_HILIC_1":"820932.9739","EP_Inosine_HILIC_2":"598362.5806","EP_Inosine_HILIC_3":"454381.0487","EP_SHIN1_Inosine_HILIC_1":"823274.3744","EP_SHIN1_Inosine_HILIC_2":"420674.4664","EP_SHIN1_Inosine_HILIC_3":"831592.8603"},{"Metabolite":"arginine","EP_Vehicle_HILIC_1":"391988905","EP_Vehicle_HILIC_2":"425429960","EP_Vehicle_HILIC_3":"494232831.3","EP_SHIN1_HILIC_1":"609119975","EP_SHIN1_HILIC_2":"727584383.6","EP_SHIN1_HILIC_3":"742699472.5","EP_Inosine_HILIC_1":"437609082.7","EP_Inosine_HILIC_2":"369379709.4","EP_Inosine_HILIC_3":"462055885.2","EP_SHIN1_Inosine_HILIC_1":"423876453.5","EP_SHIN1_Inosine_HILIC_2":"389945277.4","EP_SHIN1_Inosine_HILIC_3":"394545209.5"},{"Metabolite":"argininosuccinate","EP_Vehicle_HILIC_1":"2410972.59","EP_Vehicle_HILIC_2":"2794901.307","EP_Vehicle_HILIC_3":"2155953.072","EP_SHIN1_HILIC_1":"2327468.641","EP_SHIN1_HILIC_2":"1805672.865","EP_SHIN1_HILIC_3":"1559807.308","EP_Inosine_HILIC_1":"1746255.042","EP_Inosine_HILIC_2":"2133228.753","EP_Inosine_HILIC_3":"2010735.396","EP_SHIN1_Inosine_HILIC_1":"1782053.981","EP_SHIN1_Inosine_HILIC_2":"2110234.504","EP_SHIN1_Inosine_HILIC_3":"1912775.47"},{"Metabolite":"ascorbate","EP_Vehicle_HILIC_1":"85631559776","EP_Vehicle_HILIC_2":"94234254951","EP_Vehicle_HILIC_3":"98975987996","EP_SHIN1_HILIC_1":"1.23E+11","EP_SHIN1_HILIC_2":"1.10E+11","EP_SHIN1_HILIC_3":"1.12E+11","EP_Inosine_HILIC_1":"81404478092","EP_Inosine_HILIC_2":"90376564637","EP_Inosine_HILIC_3":"80530261855","EP_SHIN1_Inosine_HILIC_1":"97594143679","EP_SHIN1_Inosine_HILIC_2":"91095857098","EP_SHIN1_Inosine_HILIC_3":"94992110771"},{"Metabolite":"asparagine","EP_Vehicle_HILIC_1":"102711776.9","EP_Vehicle_HILIC_2":"98200872.58","EP_Vehicle_HILIC_3":"98949832.98","EP_SHIN1_HILIC_1":"85351396.57","EP_SHIN1_HILIC_2":"93419519.77","EP_SHIN1_HILIC_3":"80610946.88","EP_Inosine_HILIC_1":"89895356.86","EP_Inosine_HILIC_2":"99429281.25","EP_Inosine_HILIC_3":"88222414.94","EP_SHIN1_Inosine_HILIC_1":"84813610.23","EP_SHIN1_Inosine_HILIC_2":"84394663.86","EP_SHIN1_Inosine_HILIC_3":"96746637.65"},{"Metabolite":"asparta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olite":"dihydroxyacetone 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acids"},{"Metabolite":"creatinine","Standardized name":"Creatinine","Formula":"C4H7N3O","Exact mass":"113.0589","Sub class":"Imidazolines"},{"Metabolite":"CTP","Standardized name":"CTP","Formula":"C9H16N3O14P3","Exact mass":"482.9845","Sub class":"Pyrimidine rNTP"},{"Metabolite":"cystine","Standardized name":"Cystine","Formula":"C6H12N2O4S2","Exact mass":"240.0239","Sub class":"Amino acids"},{"Metabolite":"dihydroxyacetone phosphate","Standardized name":"Dihydroxyacetone phosphate","Formula":"C3H7O6P","Exact mass":"169.9980","Sub class":"Short-chain acids"},{"Metabolite":"F6P_G1P","Standardized name":"-","Formula":"-","Exact mass":"-","Sub class":"-"},{"Metabolite":"folic acid","Standardized name":"Folic acid","Formula":"C19H19N7O6","Exact mass":"441.1397","Sub class":"Folic acids"},{"Metabolite":"Fructose-1,6-bisphosphate","Standardized name":"Fructose 1,6-bisphosphate","Formula":"C6H14O12P2","Exact mass":"339.9961","Sub class":"Monosaccharide phosphates"},{"Metabolite":"Glucose-6-phosphate","Standardized name":"Glucose 6-phosphate","Formula":"C6H13O9P","Exact mass":"260.0297","Sub class":"Monosaccharide phosphates"},{"Metabolite":"glucose","Standardized name":"Glucose","Formula":"C6H12O6","Exact mass":"180.0634","Sub class":"Hexoses"},{"Metabolite":"glutamate","Standardized name":"Glutamic acid","Formula":"C5H9NO4","Exact mass":"147.0532","Sub class":"Amino acids"},{"Metabolite":"glutamine","Standardized name":"Glutamine","Formula":"C5H10N2O3","Exact mass":"146.0691","Sub class":"Amino acids"},{"Metabolite":"glycerate","Standardized name":"Glyceric acid","Formula":"C3H6O4","Exact mass":"106.0266","Sub class":"Sugar acids"},{"Metabolite":"Glycerophosphocholine","Standardized name":"sn-Glycero-3-phosphocholine","Formula":"C8H20NO6P","Exact mass":"257.1028","Sub class":"Organic phosphoric acids"},{"Metabolite":"glycine","Standardized name":"Glycine","Formula":"C2H5NO2","Exact mass":"75.0320","Sub class":"Amino acids"},{"Metabolite":"GMP","Standardized name":"GMP","Formula":"C10H14N5O8P","Exact mass":"363.0580","Sub class":"Purine rNMP"},{"Metabolite":"GSH","Standardized name":"Glutathione","Formula":"C10H17N3O6S","Exact mass":"307.0838","Sub class":"Tripeptides"},{"Metabolite":"GSSG","Standardized name":"Oxidized glutathione","Formula":"C20H32N6O12S2","Exact mass":"612.1520","Sub class":"Tripeptides"},{"Metabolite":"GTP","Standardized name":"GTP","Formula":"C10H16N5O14P3","Exact mass":"522.9907","Sub class":"Purine rNTP"},{"Metabolite":"guanidinoacetate","Standardized name":"Guanidoacetic acid","Formula":"C3H7N3O2","Exact mass":"117.0538","Sub class":"Amino acids"},{"Metabolite":"histidine","Standardized name":"Histidine","Formula":"C6H9N3O2","Exact mass":"155.0695","Sub class":"Amino acids"},{"Metabolite":"hydroxyproline gammaALA","Standardized name":"-","Formula":"-","Exact mass":"-","Sub class":"-"},{"Metabolite":"hypotaurine","Standardized name":"Hypotaurine","Formula":"C2H7NO2S","Exact mass":"109.0198","Sub class":"Sulfinic acids"},{"Metabolite":"hypoxanthine","Standardized name":"Hypoxanthine","Formula":"C5H4N4O","Exact mass":"136.0385","Sub class":"Hypoxanthines"},{"Metabolite":"IMP","Standardized name":"IMP","Formula":"C10H13N4O8P","Exact mass":"348.0471","Sub class":"Purine rNMP"},{"Metabolite":"isoleucine","Standardized name":"Isoleucine","Formula":"C6H13NO2","Exact mass":"131.0946","Sub class":"Amino acids"},{"Metabolite":"leucine","Standardized name":"Leucine","Formula":"C6H13NO2","Exact mass":"131.0946","Sub class":"Amino acids"},{"Metabolite":"lysine","Standardized name":"Lysine","Formula":"C6H14N2O2","Exact mass":"146.1055","Sub class":"Amino acids"},{"Metabolite":"malate","Standardized name":"D-Malic acid","Formula":"C4H6O5","Exact mass":"134.0215","Sub class":"Beta hydroxy acids"},{"Metabolite":"Methionine sulfoxide","Standardized name":"Methionine sulfoxide","Formula":"C5H11NO3S","Exact mass":"165.0460","Sub class":"Amino acids"},{"Metabolite":"methionine","Standardized name":"Methionine","Formula":"C5H11NO2S","Exact mass":"149.0511","Sub class":"Amino acids"},{"Metabolite":"methylthioadenosine","Standardized name":"Methylthioadenosine","Formula":"C11H15N5O3S","Exact mass":"297.0896","Sub class":"Purine ribonucleosides"},{"Metabolite":"NAD","Standardized name":"NAD+","Formula":"C21H27N7O14P2","Exact mass":"663.1091","Sub class":"Nicotinamide dinucleotides"},{"Metabolite":"niacinamide","Standardized name":"Niacinamide","Formula":"C6H6N2O","Exact mass":"122.0480","Sub class":"Pyridine alkaloids"},{"Metabolite":"ornithine","Standardized name":"Ornithine","Formula":"C5H12N2O2","Exact mass":"132.0899","Sub class":"Amino acids"},{"Metabolite":"orotate","Standardized name":"Orotic acid","Formula":"C5H4N2O4","Exact mass":"156.0171","Sub class":"Pyrimidine carboxylic acids"},{"Metabolite":"Pantothenate","Standardized name":"Pantothenic acid","Formula":"C9H17NO5","Exact mass":"219.1107","Sub class":"Amino acids"},{"Metabolite":"phenylalanine","Standardized name":"Phenylalanine","Formula":"C9H11NO2","Exact mass":"165.0790","Sub class":"Amino acids"},{"Metabolite":"phosphocholine","Standardized name":"Choline phosphate","Formula":"C5H14NO4P","Exact mass":"183.0660","Sub class":"Cholines"},{"Metabolite":"phosphocreatine","Standardized name":"Phosphocreatine","Formula":"C4H10N3O5P","Exact mass":"211.0358","Sub class":"Amino acids"},{"Metabolite":"phosphoenolpyruvate","Standardized name":"Phosphoenolpyruvic acid","Formula":"C3H5O6P","Exact mass":"167.9824","Sub class":"Short-chain acids"},{"Metabolite":"proline","Standardized name":"Proline","Formula":"C5H9NO2","Exact mass":"115.0633","Sub class":"Amino acids"},{"Metabolite":"PteGlu","Standardized name":"Folic acid","Formula":"C19H19N7O6","Exact mass":"441.1397","Sub class":"Folic acids"},{"Metabolite":"Pyridoxine","Standardized name":"Pyridoxine","Formula":"C8H11NO3","Exact mass":"169.0739","Sub class":"Pyridine alkaloids"},{"Metabolite":"Ribose_Ribulose-5-phosphate-3MeLys","Standardized name":"-","Formula":"-","Exact mass":"-","Sub class":"-"},{"Metabolite":"S-Adenosyl-L-Homocysteine","Standardized name":"S-Adenosylhomocysteine","Formula":"C14H20N6O5S","Exact mass":"384.1216","Sub class":"Other purines"},{"Metabolite":"sarcosine","Standardized name":"Sarcosine","Formula":"C3H7NO2","Exact mass":"89.0477","Sub class":"Amino acids"},{"Metabolite":"Sedoheptulose-7-phosphate","Standardized name":"Sedoheptulose 7-phosphate","Formula":"C7H15O10P","Exact mass":"290.0403","Sub class":"Monosaccharide phosphates"},{"Metabolite":"serine","Standardized name":"Serine","Formula":"C3H7NO3","Exact mass":"105.0426","Sub class":"Amino acids"},{"Metabolite":"succinate","Standardized name":"Succinic acid","Formula":"C4H6O4","Exact mass":"118.0266","Sub class":"TCA acids"},{"Metabolite":"taurine","Standardized name":"Taurine","Formula":"C2H7NO3S","Exact mass":"125.0147","Sub class":"Sulfonic acids"},{"Metabolite":"threonine","Standardized name":"Threonine","Formula":"C4H9NO3","Exact mass":"119.0582","Sub class":"Amino acids"},{"Metabolite":"tryptophan","Standardized name":"Tryptophan","Formula":"C11H12N2O2","Exact mass":"204.0899","Sub class":"Amino acids"},{"Metabolite":"tyrosine","Standardized name":"Tyrosine","Formula":"C9H11NO3","Exact mass":"181.0739","Sub class":"Amino acids"},{"Metabolite":"UDP-GlcNAc","Standardized name":"UDP-N-acetylglucosamine","Formula":"C17H27N3O17P2","Exact mass":"607.0816","Sub class":"Pyrimidine ribonucleosides"},{"Metabolite":"UDP","Standardized name":"UDP","Formula":"C9H14N2O12P2","Exact mass":"404.0022","Sub class":"Pyrimidine rNDP"},{"Metabolite":"uric.acid","Standardized name":"Uric acid","Formula":"C5H4N4O3","Exact mass":"168.0283","Sub class":"Xanthines"},{"Metabolite":"UTP","Standardized name":"UTP","Formula":"C9H15N2O15P3","Exact mass":"483.9685","Sub class":"Pyrimidine rNTP"},{"Metabolite":"valine","Standardized name":"Valine","Formula":"C5H11NO2","Exact mass":"117.0790","Sub class":"Amino acids"}] } }