{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003020","ANALYSIS_ID":"AN004954","VERSION":"1","CREATED_ON":"December 20, 2023, 3:43 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 MEL cells following PKC inhibition in 2,000 nM or 100 nM FA conditions","STUDY_SUMMARY":"Culture of MEL cells in RPMI media containing 2000 nM or 100 nM folic acid for 6 days in the presence or absence of the PKC inhibitor, GF109203X. These samples were 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_STRAIN_DETAILS":"MEL"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_2000nM_FA_1",
"Factors":{"Treatment":"2000nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1129.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_2000nM_FA_2",
"Factors":{"Treatment":"2000nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1130.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_2000nM_FA_3",
"Factors":{"Treatment":"2000nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1131.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_2000nM_FA_4",
"Factors":{"Treatment":"2000nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1132.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_1",
"Factors":{"Treatment":"2000nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1137.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_2",
"Factors":{"Treatment":"2000nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1138.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_3",
"Factors":{"Treatment":"2000nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1139.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_4",
"Factors":{"Treatment":"2000nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1140.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_100nM_FA_1",
"Factors":{"Treatment":"100nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1141.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_100nM_FA_2",
"Factors":{"Treatment":"100nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1142.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_100nM_FA_3",
"Factors":{"Treatment":"100nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1143.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_100nM_FA_4",
"Factors":{"Treatment":"100nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1144.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_100nM_FA_GFX_1",
"Factors":{"Treatment":"100nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1149.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_100nM_FA_GFX_2",
"Factors":{"Treatment":"100nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1150.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_100nM_FA_GFX_3",
"Factors":{"Treatment":"100nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1151.zip"}
},
{
"Subject ID":"MEL",
"Sample ID":"MEL_longterm_PKCi_HILIC_100nM_FA_GFX_4",
"Factors":{"Treatment":"100nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231002_QEF1_HILIC_AM_revision_Exp4_AM1152.zip"}
}
],
"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":"MEL cells were cultured for 48hr in 2000 nM folic acid + vehicle, 100 nM folic acid + vehicle, 2000 nM folic acid + AICAR (500 nM), and 2000 nM folic acid + SHIN1 (1.25 uM)."},

"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":"Arbitrary Units",

"Data":[{"Metabolite":"3-phosphoglycerate","MEL_longterm_PKCi_HILIC_2000nM_FA_1":"13239801.79","MEL_longterm_PKCi_HILIC_2000nM_FA_2":"15291925.6","MEL_longterm_PKCi_HILIC_2000nM_FA_3":"12614306.25","MEL_longterm_PKCi_HILIC_2000nM_FA_4":"18582681.16","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"31582152.99","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"18482255.56","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"26635773.57","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"26347093.37","MEL_longterm_PKCi_HILIC_100nM_FA_1":"18395808.66","MEL_longterm_PKCi_HILIC_100nM_FA_2":"19248609.42","MEL_longterm_PKCi_HILIC_100nM_FA_3":"26913138.46","MEL_longterm_PKCi_HILIC_100nM_FA_4":"20799483.33","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_1":"16215257.82","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_2":"17986737.07","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_3":"9888863.991","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_4":"12586026.31"},{"Metabolite":"4-Hydroxyphenylpyruvic 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longterm_PKCi_HILIC_100nM_FA_3":"15983691.67","MEL_longterm_PKCi_HILIC_100nM_FA_4":"6828730.524","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_1":"20493773.58","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_2":"29163082.13","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_3":"39341773.78","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_4":"39107709.15"},{"Metabolite":"threonine","MEL_longterm_PKCi_HILIC_2000nM_FA_1":"236291349.4","MEL_longterm_PKCi_HILIC_2000nM_FA_2":"234593434.8","MEL_longterm_PKCi_HILIC_2000nM_FA_3":"219946302.8","MEL_longterm_PKCi_HILIC_2000nM_FA_4":"197193492.7","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"168389910.1","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"188493189.2","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"176147143.7","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"204777677.6","MEL_longterm_PKCi_HILIC_100nM_FA_1":"242952993.5","MEL_longterm_PKCi_HILIC_100nM_FA_2":"295309087.9","MEL_longterm_PKCi_HILIC_100nM_FA_3":"249691715.7","MEL_longterm_PKCi_HILIC_100nM_FA_4":"269534852.9","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_1":"127210787.2","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_2":"141726591.7","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_3":"143934914","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_4":"131251392.5"},{"Metabolite":"trans-urocanate","MEL_longterm_PKCi_HILIC_2000nM_FA_1":"67729604.14","MEL_longterm_PKCi_HILIC_2000nM_FA_2":"85405500.5","MEL_longterm_PKCi_HILIC_2000nM_FA_3":"144970273.1","MEL_longterm_PKCi_HILIC_2000nM_FA_4":"49150870.65","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"83506897.89","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"67928961.28","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"529901210.2","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"86828320.18","MEL_longterm_PKCi_HILIC_100nM_FA_1":"43591470.54","MEL_longterm_PKCi_HILIC_100nM_FA_2":"59456551.1","MEL_longterm_PKCi_HILIC_100nM_FA_3":"76838503.8","MEL_longterm_PKCi_HILIC_100nM_FA_4":"208405818.6","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_1":"1382333200","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_2":"91423076.43","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_3":"2262830434","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_4":"281718027.8"},{"Metabolite":"tryptophan","MEL_longterm_PKCi_HILIC_2000nM_FA_1":"67349200.23","MEL_longterm_PKCi_HILIC_2000nM_FA_2":"84707129.25","MEL_longterm_PKCi_HILIC_2000nM_FA_3":"71932875.83","MEL_longterm_PKCi_HILIC_2000nM_FA_4":"67506239.13","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"96945531.97","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"76503039.07","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"89443977.9","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"103496001.2","MEL_longterm_PKCi_HILIC_100nM_FA_1":"52124366.49","MEL_longterm_PKCi_HILIC_100nM_FA_2":"58338832.02","MEL_longterm_PKCi_HILIC_100nM_FA_3":"60107865.88","MEL_longterm_PKCi_HILIC_100nM_FA_4":"66211724.21","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_1":"89535972","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_2":"44068700.01","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_3":"78093713.88","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_4":"104424894.3"},{"Metabolite":"tyrosine","MEL_longterm_PKCi_HILIC_2000nM_FA_1":"329432709.4","MEL_longterm_PKCi_HILIC_2000nM_FA_2":"388044510.2","MEL_longterm_PKCi_HILIC_2000nM_FA_3":"339255239.6","MEL_longterm_PKCi_HILIC_2000nM_FA_4":"324408027.3","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"430611964.5","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"312300703.6","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"388494055.8","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"456067595.2","MEL_longterm_PKCi_HILIC_100nM_FA_1":"234495989.2","MEL_longterm_PKCi_HILIC_100nM_FA_2":"288233398.5","MEL_longterm_PKCi_HILIC_100nM_FA_3":"269291705.9","MEL_longterm_PKCi_HILIC_100nM_FA_4":"283341234.4","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_1":"346528607","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_2":"246681247.1","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_3":"249183060.4","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_4":"349365792.2"},{"Metabolite":"UDP","MEL_longterm_PKCi_HILIC_2000nM_FA_1":"13618526.28","MEL_longterm_PKCi_HILIC_2000nM_FA_2":"10858408.48","MEL_longterm_PKCi_HILIC_2000nM_FA_3":"11362452.96","MEL_longterm_PKCi_HILIC_2000nM_FA_4":"12230507.27","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"7242812.324","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"9938108.976","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"9477090.021","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"6484674.494","MEL_longterm_PKCi_HILIC_100nM_FA_1":"15615249.85","MEL_longterm_PKCi_HILIC_100nM_FA_2":"14454954.22","MEL_longterm_PKCi_HILIC_100nM_FA_3":"16309858.63","MEL_longterm_PKCi_HILIC_100nM_FA_4":"15262728.97","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_1":"5499897.415","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_2":"10152528.02","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_3":"5857982.264","MEL_longterm_PKCi_HILIC_100nM_FA_GFX_4":"7055809.284"},{"Metabolite":"UMP","MEL_longterm_PKCi_HILIC_2000nM_FA_1":"3472612.489","MEL_longterm_PKCi_HILIC_2000nM_FA_2":"3729973.758","MEL_longterm_PKCi_HILIC_2000nM_FA_3":"2364870.281","MEL_longterm_PKCi_HILIC_2000nM_FA_4":"4082691.564","MEL_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"1215263.9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"Metabolites":[{"Metabolite":"3-phosphoglycerate","Standardized name":"3-Phosphoglyceric acid","Formula":"C3H7O7P","Exact mass":"185.9929","Sub class":"Short-chain acids"},{"Metabolite":"4-Hydroxyphenylpyruvic acid","Standardized name":"4-Hydroxyphenylpyruvic acid","Formula":"C9H8O4","Exact mass":"180.0423","Sub class":"Cinnamic acids"},{"Metabolite":"Acetyl CoA","Standardized name":"Acetyl-CoA","Formula":"C23H38N7O17P3S","Exact mass":"809.1258","Sub class":"Acyl CoAs"},{"Metabolite":"ADP","Standardized name":"ADP","Formula":"C10H15N5O10P2","Exact mass":"427.0294","Sub class":"Purine rNDP"},{"Metabolite":"AICAR","Standardized name":"AICAR","Formula":"C9H14N4O5","Exact mass":"258.0964","Sub class":"Imidazole ribonucleosides and ribonucleotides"},{"Metabolite":"alanine","Standardized name":"Alanine","Formula":"C3H7NO2","Exact mass":"89.0477","Sub class":"Amino acids"},{"Metabolite":"arginine","Standardized name":"Arginine","Formula":"C6H14N4O2","Exact mass":"174.1117","Sub class":"Amino acids"},{"Metabolite":"argininosuccinate","Standardized name":"Argininosuccinic acid","Formula":"C10H18N4O6","Exact mass":"290.1226","Sub class":"Amino acids"},{"Metabolite":"asparagine","Standardized name":"Asparagine","Formula":"C4H8N2O3","Exact mass":"132.0535","Sub class":"Amino acids"},{"Metabolite":"ATP","Standardized name":"ATP","Formula":"C10H16N5O13P3","Exact mass":"506.9958","Sub class":"Purine rNTP"},{"Metabolite":"beta.alanine","Standardized name":"beta-Alanine","Formula":"C3H7NO2","Exact mass":"89.0477","Sub class":"Amino acids"},{"Metabolite":"CDP","Standardized name":"CDP","Formula":"C9H15N3O11P2","Exact mass":"403.0182","Sub class":"Pyrimidine rNDP"},{"Metabolite":"choline","Standardized name":"Choline","Formula":"C5H14NO","Exact mass":"104.1075","Sub class":"Cholines"},{"Metabolite":"cis.aconitate","Standardized name":"cis-Aconitic acid","Formula":"C6H6O6","Exact mass":"174.0164","Sub class":"TCA acids"},{"Metabolite":"citrate","Standardized name":"Citric acid","Formula":"C6H8O7","Exact mass":"192.0270","Sub class":"TCA acids"},{"Metabolite":"citrulline","Standardized name":"Citrulline","Formula":"C6H13N3O3","Exact mass":"175.0957","Sub class":"Amino acids"},{"Metabolite":"Coenzyme.A","Standardized name":"Coenzyme A","Formula":"C21H36N7O16P3S","Exact mass":"767.1152","Sub class":"Other purines"},{"Metabolite":"CTP","Standardized name":"CTP","Formula":"C9H16N3O14P3","Exact mass":"482.9845","Sub class":"Pyrimidine rNTP"},{"Metabolite":"cystathionine","Standardized name":"Cystathionine","Formula":"C7H14N2O4S","Exact mass":"222.0674","Sub class":"Amino acids"},{"Metabolite":"cystine","Standardized name":"Cystine","Formula":"C6H12N2O4S2","Exact mass":"240.0239","Sub class":"Amino acids"},{"Metabolite":"cytidine","Standardized name":"Cytidine","Formula":"C9H13N3O5","Exact mass":"243.0855","Sub class":"Pyrimidine ribonucleosides"},{"Metabolite":"dihydroxyacetone phosphate","Standardized name":"Dihydroxyacetone phosphate","Formula":"C3H7O6P","Exact mass":"169.9980","Sub class":"Short-chain acids"},{"Metabolite":"dTTP","Standardized name":"dTTP","Formula":"C10H17N2O14P3","Exact mass":"481.9893","Sub class":"Pyrimidine dNTP"},{"Metabolite":"dUMP","Standardized name":"dUMP","Formula":"C9H13N2O8P","Exact mass":"308.0410","Sub class":"Pyrimidine dNMP"},{"Metabolite":"F6P/G1P","Standardized name":"-","Formula":"","Exact mass":"","Sub class":""},{"Metabolite":"FAD","Standardized name":"FAD","Formula":"C27H33N9O15P2","Exact mass":"785.1571","Sub class":"Flavin nucleotides"},{"Metabolite":"Fructose-1,6-bisphosphate","Standardized name":"Fructose 1,6-bisphosphate","Formula":"C6H14O12P2","Exact mass":"339.9961","Sub class":"Monosaccharide phosphates"},{"Metabolite":"gamma-aminobutyric acid","Standardized name":"gamma-Aminobutyric acid","Formula":"C4H9NO2","Exact mass":"103.0633","Sub class":"Amino FA"},{"Metabolite":"GAR","Standardized name":"GAR","Formula":"C7H15N2O8P","Exact mass":"286.0566","Sub class":"Glycinamide ribonucleotides"},{"Metabolite":"GDP","Standardized name":"GDP","Formula":"C10H15N5O11P2","Exact mass":"443.0243","Sub class":"Purine rNDP"},{"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":"glutamine","Standardized name":"Glutamine","Formula":"C5H10N2O3","Exact mass":"146.0691","Sub class":"Amino 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":"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":"guanine","Standardized name":"Guanine","Formula":"C5H5N5O","Exact mass":"151.0494","Sub class":"Hypoxanthines"},{"Metabolite":"guanosine","Standardized name":"Guanosine","Formula":"C10H13N5O5","Exact mass":"283.0917","Sub class":"Purine ribonucleosides"},{"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":"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":"inosine","Standardized name":"Inosine","Formula":"C10H12N4O5","Exact mass":"268.0808","Sub class":"Purine ribonucleosides"},{"Metabolite":"isocitrate","Standardized name":"Isocitric acid","Formula":"C6H8O7","Exact mass":"192.0270","Sub class":"TCA acids"},{"Metabolite":"isoleucine","Standardized name":"Isoleucine","Formula":"C6H13NO2","Exact mass":"131.0946","Sub class":"Amino acids"},{"Metabolite":"kynurenine","Standardized name":"Kynurenine","Formula":"C10H12N2O3","Exact mass":"208.0848","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":"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":"Mevalonate","Standardized name":"Mevalonic acid","Formula":"C6H12O4","Exact mass":"148.0736","Sub class":"Hydroxy FA"},{"Metabolite":"N-acetylglutamate","Standardized name":"N-Acetylglutamic acid","Formula":"C7H11NO5","Exact mass":"189.0637","Sub class":"Amino acids"},{"Metabolite":"N-acetylglutamine","Standardized name":"N-Acetylglutamine","Formula":"C7H12N2O4","Exact mass":"188.0797","Sub class":"Amino acids"},{"Metabolite":"NAD+","Standardized name":"NAD+","Formula":"C21H27N7O14P2","Exact mass":"663.1091","Sub class":"Nicotinamide dinucleotides"},{"Metabolite":"NADP+","Standardized name":"NADP+","Formula":"C21H28N7O17P3","Exact mass":"743.0755","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":"palmitate","Standardized name":"Palmitic acid","Formula":"C16H32O2","Exact mass":"256.2402","Sub class":"Saturated FA"},{"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":"phosphoenolpyruvate","Standardized name":"Phosphoenolpyruvic acid","Formula":"C3H5O6P","Exact mass":"167.9824","Sub class":"Short-chain acids"},{"Metabolite":"phosphoserine","Standardized name":"Phosphoserine","Formula":"C3H8NO6P","Exact mass":"185.0089","Sub class":"Amino acids"},{"Metabolite":"proline","Standardized name":"Proline","Formula":"C5H9NO2","Exact mass":"115.0633","Sub class":"Amino acids"},{"Metabolite":"pseudouridine","Standardized name":"Pseudouridine","Formula":"C9H12N2O6","Exact mass":"244.0695","Sub class":"Pyrimidine ribonucleosides"},{"Metabolite":"Pyridoxine","Standardized name":"Pyridoxine","Formula":"C8H11NO3","Exact mass":"169.0739","Sub class":"Pyridine alkaloids"},{"Metabolite":"Ribose-1-phosphate","Standardized name":"Ribose 1-phosphate","Formula":"C5H11O8P","Exact mass":"230.0192","Sub class":"Monosaccharide phosphates"},{"Metabolite":"Ribose Ribulose-5-phosphate-3Me-Lys","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":"S-Adenosyl-L-methionine","Standardized name":"S-Adenosylmethionine","Formula":"C15H23N6O5S","Exact mass":"399.1451","Sub class":"Other purines"},{"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":"threonine","Standardized name":"Threonine","Formula":"C4H9NO3","Exact mass":"119.0582","Sub class":"Amino acids"},{"Metabolite":"trans-urocanate","Standardized name":"Urocanic acid","Formula":"C6H6N2O2","Exact mass":"138.0429","Sub class":"Imidazole alkaloids"},{"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","Standardized name":"UDP","Formula":"C9H14N2O12P2","Exact mass":"404.0022","Sub class":"Pyrimidine rNDP"},{"Metabolite":"UMP","Standardized name":"UMP","Formula":"C9H13N2O9P","Exact mass":"324.0359","Sub class":"Pyrimidine rNMP"},{"Metabolite":"UTP","Standardized name":"UTP","Formula":"C9H15N2O15P3","Exact mass":"483.9685","Sub class":"Pyrimidine rNTP"}]
}

}