{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003018","ANALYSIS_ID":"AN004952","VERSION":"1","CREATED_ON":"December 20, 2023, 2:53 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 K562 cells following PKC inhibition in 2,000 nM or 100 nM FA conditions","STUDY_SUMMARY":"Culture of K562 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":"Homo sapiens","TAXONOMY_ID":"9606","CELL_STRAIN_DETAILS":"K-562"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_2000nM_FA_1",
"Factors":{"Treatment":"2000nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1081.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_2000nM_FA_2",
"Factors":{"Treatment":"2000nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1082.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_2000nM_FA_3",
"Factors":{"Treatment":"2000nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1083.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_2000nM_FA_4",
"Factors":{"Treatment":"2000nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1084.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_2000nM_FA_GFX_1",
"Factors":{"Treatment":"2000nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1089.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_2000nM_FA_GFX_2",
"Factors":{"Treatment":"2000nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1090.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_2000nM_FA_GFX_3",
"Factors":{"Treatment":"2000nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1091.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_2000nM_FA_GFX_4",
"Factors":{"Treatment":"2000nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1092.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_100nM_FA_1",
"Factors":{"Treatment":"100nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1093.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_100nM_FA_2",
"Factors":{"Treatment":"100nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1094.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_100nM_FA_3",
"Factors":{"Treatment":"100nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1095.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_100nM_FA_4",
"Factors":{"Treatment":"100nM_FA_Veh"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1096.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_100nM_FA_GFX_1",
"Factors":{"Treatment":"100nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1101.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_100nM_FA_GFX_2",
"Factors":{"Treatment":"100nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1102.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_100nM_FA_GFX_3",
"Factors":{"Treatment":"100nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1103.raw"}
},
{
"Subject ID":"K562",
"Sample ID":"K562_longterm_PKCi_HILIC_100nM_FA_GFX_4",
"Factors":{"Treatment":"100nM_FA_GFX"},
"Additional sample data":{"RAW_FILE_NAME":"Copy of 20231006_QEF1_HILIC_AM_revision_exp4_K562_AM1104.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":"K562 cells were cultured for 6 days in 2000 nM folic acid + vehicle, 2000 nM folic acid + GF109203X (5uM), 100 nM folic acid + vehicle, and 100 nM folic acid + GF109203X (5uM)."},

"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":"1-methylnicotinamide","K562_longterm_PKCi_HILIC_2000nM_FA_1":"1508765220","K562_longterm_PKCi_HILIC_2000nM_FA_2":"1355796042","K562_longterm_PKCi_HILIC_2000nM_FA_3":"1456725405","K562_longterm_PKCi_HILIC_2000nM_FA_4":"1365370024","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"817689160.7","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"769015411.2","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"779167936.5","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"743866018.8","K562_longterm_PKCi_HILIC_100nM_FA_1":"2023964147","K562_longterm_PKCi_HILIC_100nM_FA_2":"1994699510","K562_longterm_PKCi_HILIC_100nM_FA_3":"2026425142","K562_longterm_PKCi_HILIC_100nM_FA_4":"1859793927","K562_longterm_PKCi_HILIC_100nM_FA_GFX_1":"702240527.2","K562_longterm_PKCi_HILIC_100nM_FA_GFX_2":"727221136.7","K562_longterm_PKCi_HILIC_100nM_FA_GFX_3":"767745819.9","K562_longterm_PKCi_HILIC_100nM_FA_GFX_4":"779448445.2"},{"Metabolite":"2-hydroxyglutarate","K562_longterm_PKCi_HILIC_2000nM_FA_1":"765747683.3","K562_longterm_PKCi_HILIC_2000nM_FA_2":"800907004","K562_longterm_PKCi_HILIC_2000nM_FA_3":"721792099.6","K562_longterm_PKCi_HILIC_2000nM_FA_4":"749829828.2","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"874619772","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"577524923.3","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"624665014","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"811488598.9","K562_longterm_PKCi_HILIC_100nM_FA_1":"488048499.5","K562_longterm_PKCi_HILIC_100nM_FA_2":"672532862.4","K562_longterm_PKCi_HILIC_100nM_FA_3":"811827067.5","K562_longterm_PKCi_HILIC_100nM_FA_4":"589018801.5","K562_longterm_PKCi_HILIC_100nM_FA_GFX_1":"1018405729","K562_longterm_PKCi_HILIC_100nM_FA_GFX_2":"976246052","K562_longterm_PKCi_HILIC_100nM_FA_GFX_3":"731429564.7","K562_longterm_PKCi_HILIC_100nM_FA_GFX_4":"804179933.2"},{"Metabolite":"2-oxobutyric_acid","K562_longterm_PKCi_HILIC_2000nM_FA_1":"4115641.828","K562_longterm_PKCi_HILIC_2000nM_FA_2":"4484002.406","K562_longterm_PKCi_HILIC_2000nM_FA_3":"4942898.617","K562_longterm_PKCi_HILIC_2000nM_FA_4":"4584942.928","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"4492591.252","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"5045230.904","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"5992454.25","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"7751512.409","K562_longterm_PKCi_HILIC_100nM_FA_1":"2848371.785","K562_longterm_PKCi_HILIC_100nM_FA_2":"3708339.886","K562_longterm_PKCi_HILIC_100nM_FA_3":"4039151.473","K562_longterm_PKCi_HILIC_100nM_FA_4":"3717447.527","K562_longterm_PKCi_HILIC_100nM_FA_GFX_1":"6221106.479","K562_longterm_PKCi_HILIC_100nM_FA_GFX_2":"6256300.203","K562_longterm_PKCi_HILIC_100nM_FA_GFX_3":"6901845.314","K562_longterm_PKCi_HILIC_100nM_FA_GFX_4":"6768001.524"},{"Metabolite":"2,3-Bisphosphoglycerate","K562_longterm_PKCi_HILIC_2000nM_FA_1":"3728575.464","K562_longterm_PKCi_HILIC_2000nM_FA_2":"4465268.508","K562_longterm_PKCi_HILIC_2000nM_FA_3":"4158831.405","K562_longterm_PKCi_HILIC_2000nM_FA_4":"3959412.663","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"3928322.573","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"4733071.016","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"4086910.154","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"3838970.605","K562_longterm_PKCi_HILIC_100nM_FA_1":"6756078.554","K562_longterm_PKCi_HILIC_100nM_FA_2":"4781408.995","K562_longterm_PKCi_HILIC_100nM_FA_3":"5687638.58","K562_longterm_PKCi_HILIC_100nM_FA_4":"6688004.179","K562_longterm_PKCi_HILIC_100nM_FA_GFX_1":"4027154.837","K562_longterm_PKCi_HILIC_100nM_FA_GFX_2":"3682719.547","K562_longterm_PKCi_HILIC_100nM_FA_GFX_3":"3345652.444","K562_longterm_PKCi_HILIC_100nM_FA_GFX_4":"3305036.626"},{"Metabolite":"3-methyl-2-oxopentanoic acid","K562_longterm_PKCi_HILIC_2000nM_FA_1":"16015390.59","K562_longterm_PKCi_HILIC_2000nM_FA_2":"16778231.1","K562_longterm_PKCi_HILIC_2000nM_FA_3":"15280423","K562_longterm_PKCi_HILIC_2000nM_FA_4":"17100302.71","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"11417679.07","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"11535092.62","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"11650720.31","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"9969396.269","K562_longterm_PKCi_HILIC_100nM_FA_1":"10767261.29","K562_longterm_PKCi_HILIC_100nM_FA_2":"10775770.12","K562_longterm_PKCi_HILIC_100nM_FA_3":"9056409.701","K562_longterm_PKCi_HILIC_100nM_FA_4":"10971516.59","K562_longterm_PKCi_HILIC_100nM_FA_GFX_1":"9134982.035","K562_longterm_PKCi_HILIC_100nM_FA_GFX_2":"9756462.215","K562_longterm_PKCi_HILIC_100nM_FA_GFX_3":"10478179.31","K562_longterm_PKCi_HILIC_100nM_FA_GFX_4":"7812649.758"},{"Metabolite":"3-phosphoglycerate","K562_longterm_PKCi_HILIC_2000nM_FA_1":"36846105.64","K562_longterm_PKCi_HILIC_2000nM_FA_2":"33979846.67","K562_longterm_PKCi_HILIC_2000nM_FA_3":"33797800.04","K562_longterm_PKCi_HILIC_2000nM_FA_4":"36031365.08","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"37567321.41","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"42754688.72","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"35173569.85","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"34790605.65","K562_longterm_PKCi_HILIC_100nM_FA_1":"43520935.97","K562_longterm_PKCi_HILIC_100nM_FA_2":"35748084.61","K562_longterm_PKCi_HILIC_100nM_FA_3":"35168695.65","K562_longterm_PKCi_HILIC_100nM_FA_4":"53039049.79","K562_longterm_PKCi_HILIC_100nM_FA_GFX_1":"33065617.81","K562_longterm_PKCi_HILIC_100nM_FA_GFX_2":"31528034.77","K562_longterm_PKCi_HILIC_100nM_FA_GFX_3":"32328768.54","K562_longterm_PKCi_HILIC_100nM_FA_GFX_4":"35760044.28"},{"Metabolite":"6-phosphogluconate","K562_longterm_PKCi_HILIC_2000nM_FA_1":"6386247.013","K562_longterm_PKCi_HILIC_2000nM_FA_2":"6730091.941","K562_longterm_PKCi_HILIC_2000nM_FA_3":"5930647.646","K562_longterm_PKCi_HILIC_2000nM_FA_4":"7390680.193","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_1":"5996383.957","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_2":"7319334.573","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_3":"7316294.245","K562_longterm_PKCi_HILIC_2000nM_FA_GFX_4":"6500923.647","K562_longterm_PKCi_HILIC_100nM_FA_1":"4427972.315","K562_longterm_PKCi_HILIC_100nM_FA_2":"3769887.83","K562_longterm_PKCi_HILIC_100nM_FA_3":"2934607.87","K562_longterm_PKCi_HILIC_100nM_FA_4":"3872696.673","K562_longterm_PKCi_HILIC_100nM_FA_GFX_1":"4859197.414","K562_longterm_PKCi_HILIC_100nM_FA_GFX_2":"4352366.459","K562_longterm_PKCi_HILIC_100nM_FA_GFX_3":"4873074.897","K562_longterm_PKCi_HILIC_100nM_FA_GFX_4":"4319942.206"},{"Metabolite":"Acetyl 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"Metabolites":[{"Metabolite":"1-methylnicotinamide","Standardized name":"1-Methyl nicotinamide","Formula":"C7H9N2O","Exact mass":"137.0715","Sub class":"Pyridine alkaloids"},{"Metabolite":"2-hydroxyglutarate","Standardized name":"2-Hydroxyglutaric acid","Formula":"C5H8O5","Exact mass":"148.0372","Sub class":"Dicarboxylic acids"},{"Metabolite":"2-oxobutyric_acid","Standardized name":"3-Methyl pyruvic acid","Formula":"C4H6O3","Exact mass":"102.0317","Sub class":"Oxo FA"},{"Metabolite":"2,3-Bisphosphoglycerate","Standardized name":"-","Formula":"","Exact mass":"","Sub class":""},{"Metabolite":"3-methyl-2-oxopentanoic acid","Standardized name":"3-Methyl-2-oxovaleric acid","Formula":"C6H10O3","Exact mass":"130.063","Sub class":"Short-chain keto acids"},{"Metabolite":"3-phosphoglycerate","Standardized name":"3-Phosphoglyceric acid","Formula":"C3H7O7P","Exact mass":"185.9929","Sub class":"Short-chain acids"},{"Metabolite":"6-phosphogluconate","Standardized name":"6-Phosphogluconic acid","Formula":"C6H13O10P","Exact mass":"276.0246","Sub class":"Monosaccharide phosphates"},{"Metabolite":"Acetyl CoA","Standardized name":"Acetyl-CoA","Formula":"C23H38N7O17P3S","Exact mass":"809.1258","Sub class":"Acyl CoAs"},{"Metabolite":"acetylcarnitine","Standardized name":"CAR 2:0","Formula":"C9H17NO4","Exact mass":"203.1158","Sub class":"Acyl carnitines"},{"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":"Alpha Ketoglutarate","Standardized name":"2-Oxoglutaric acid","Formula":"C5H6O5","Exact mass":"146.0215","Sub class":"TCA acids"},{"Metabolite":"AMP-dGMP","Standardized name":"-","Formula":"","Exact mass":"","Sub class":""},{"Metabolite":"arginine","Standardized name":"Arginine","Formula":"C6H14N4O2","Exact mass":"174.1117","Sub class":"Amino acids"},{"Metabolite":"ascorbate","Standardized name":"Vitamin C","Formula":"C6H8O6","Exact mass":"176.0321","Sub class":"Gamma butyrolactones"},{"Metabolite":"asparagine","Standardized name":"Asparagine","Formula":"C4H8N2O3","Exact mass":"132.0535","Sub class":"Amino acids"},{"Metabolite":"aspartate","Standardized name":"Aspartic acid","Formula":"C4H7NO4","Exact mass":"133.0375","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":"betaine","Standardized name":"Betaine","Formula":"C5H11NO2","Exact mass":"117.079","Sub class":"Amino acids"},{"Metabolite":"C5-Carnitines","Standardized name":"-","Formula":"","Exact mass":"","Sub class":""},{"Metabolite":"cAMP","Standardized name":"3'',5'' cyclic AMP","Formula":"C10H12N5O6P","Exact mass":"329.0525","Sub class":"Purine rNMP"},{"Metabolite":"carnitine","Standardized name":"Carnitine","Formula":"C7H15NO3","Exact mass":"161.1052","Sub class":"Carnitines"},{"Metabolite":"CDP-choline","Standardized name":"CDP-choline","Formula":"C14H26N4O11P2","Exact mass":"488.1073","Sub class":"Pyrimidine rNDP"},{"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":"192.027","Sub class":"TCA acids"},{"Metabolite":"CMP","Standardized name":"CMP","Formula":"C9H14N3O8P","Exact mass":"323.0519","Sub class":"Pyrimidine rNMP"},{"Metabolite":"creatine","Standardized name":"Creatine","Formula":"C4H9N3O2","Exact mass":"131.0695","Sub class":"Amino acids"},{"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":"cysteic acid","Standardized name":"Cysteic acid","Formula":"C3H7NO5S","Exact mass":"169.0045","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":"dATP","Standardized name":"dATP","Formula":"C10H16N5O12P3","Exact mass":"491.0008","Sub class":"Purine dNTP"},{"Metabolite":"dCTP","Standardized name":"dCTP","Formula":"C9H16N3O13P3","Exact mass":"466.9896","Sub class":"Pyrimidine dNTP"},{"Metabolite":"dihydroxyacetone phosphate","Standardized name":"Dihydroxyacetone phosphate","Formula":"C3H7O6P","Exact mass":"169.998","Sub class":"Short-chain acids"},{"Metabolite":"dUMP","Standardized name":"dUMP","Formula":"C9H13N2O8P","Exact mass":"308.041","Sub class":"Pyrimidine dNMP"},{"Metabolite":"erythrose-4-phosphate","Standardized name":"Erythrose 4-phosphate","Formula":"C4H9O7P","Exact mass":"200.0086","Sub class":"Monosaccharide phosphates"},{"Metabolite":"F6P-G1P","Standardized name":"-","Formula":"","Exact mass":"","Sub class":""},{"Metabolite":"formyl-methionine","Standardized name":"N-Formylmethionine","Formula":"C6H11NO3S","Exact mass":"177.046","Sub class":"Amino acids"},{"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":"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":"75.032","Sub class":"Amino acids"},{"Metabolite":"GMP","Standardized name":"GMP","Formula":"C10H14N5O8P","Exact mass":"363.058","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":"612.152","Sub class":"Tripeptides"},{"Metabolite":"GTP","Standardized name":"GTP","Formula":"C10H16N5O14P3","Exact mass":"522.9907","Sub class":"Purine rNTP"},{"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":"isoleucine","Standardized name":"Isoleucine","Formula":"C6H13NO2","Exact mass":"131.0946","Sub class":"Amino acids"},{"Metabolite":"Itaconic Acid","Standardized name":"Itaconic acid","Formula":"C5H6O4","Exact mass":"130.0266","Sub class":"Dicarboxylic acids"},{"Metabolite":"kynurenine","Standardized name":"Kynurenine","Formula":"C10H12N2O3","Exact mass":"208.0848","Sub class":"Amino acids"},{"Metabolite":"lactic acid","Standardized name":"Lactic acid","Formula":"C3H6O3","Exact mass":"90.0317","Sub class":"Short-chain 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":"mannose","Standardized name":"Mannose","Formula":"C6H12O6","Exact mass":"180.0634","Sub class":"Hexoses"},{"Metabolite":"Methionine sulfoxide","Standardized name":"Methionine sulfoxide","Formula":"C5H11NO3S","Exact mass":"165.046","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":"myo.inositol","Standardized name":"Myo-inositol","Formula":"C6H12O6","Exact mass":"180.0634","Sub class":"Inositols"},{"Metabolite":"N-acetylglutamate","Standardized name":"N-Acetylglutamic acid","Formula":"C7H11NO5","Exact mass":"189.0637","Sub class":"Amino acids"},{"Metabolite":"N-acetylphenylalanine","Standardized name":"N-Acetylphenylalanine","Formula":"C11H13NO3","Exact mass":"207.0895","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":"122.048","Sub class":"Pyridine alkaloids"},{"Metabolite":"O-phosphoethanolamine","Standardized name":"Phosphoethanolamine","Formula":"C2H8NO4P","Exact mass":"141.0191","Sub class":"Phosphoethanolamines"},{"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":"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":"165.079","Sub class":"Amino acids"},{"Metabolite":"phosphocholine","Standardized name":"Choline phosphate","Formula":"C5H14NO4P","Exact mass":"183.066","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":"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":"propionylcarnitine","Standardized name":"CAR 3:0","Formula":"C10H19NO4","Exact mass":"217.1314","Sub class":"Acyl carnitines"},{"Metabolite":"Pyridoxine","Standardized name":"Pyridoxine","Formula":"C8H11NO3","Exact mass":"169.0739","Sub class":"Pyridine alkaloids"},{"Metabolite":"pyruvate","Standardized name":"Pyruvic acid","Formula":"C3H4O3","Exact mass":"88.016","Sub class":"Short-chain acids"},{"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":"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":"sorbitol","Standardized name":"Sorbitol","Formula":"C6H14O6","Exact mass":"182.079","Sub class":"Sugar alcohols"},{"Metabolite":"succinate","Standardized name":"Succinic acid","Formula":"C4H6O4","Exact mass":"118.0266","Sub class":"TCA acids"},{"Metabolite":"succinyl-CoA","Standardized name":"Succinyl-CoA","Formula":"C25H40N7O19P3S","Exact mass":"867.1313","Sub class":"Acyl CoAs"},{"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":"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-GlcNAc","Standardized name":"UDP-N-acetylglucosamine","Formula":"C17H27N3O17P2","Exact mass":"607.0816","Sub class":"Pyrimidine rNDP"},{"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"},{"Metabolite":"valine","Standardized name":"Valine","Formula":"C5H11NO2","Exact mass":"117.079","Sub class":"Amino acids"}]
}

}