{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002234","ANALYSIS_ID":"AN003644","VERSION":"1","CREATED_ON":"July 22, 2022, 9:12 am"},

"PROJECT":{"PROJECT_TITLE":"U2OS Etoposide-PRDX1 metabolomics","PROJECT_TYPE":"MS quantitative analysis","PROJECT_SUMMARY":"A metabolic map of the DNA damage response identifies PRDX1 in nuclear ROS scavenging and aspartate synthesis. While cellular metabolism impacts the DNA damage response, a systematic understanding of the metabolic requirements that are crucial for DNA damage repair has yet to be achieved. Here, we investigate the metabolic enzymes and processes that are essential when cells are exposed to DNA damage. By integrating functional genomics with chromatin proteomics and metabolomics, we provide a detailed description of the interplay between cellular metabolism and the DNA damage response. Subsequent analysis identified Peroxiredoxin 1, PRDX1, as fundamental for DNA damage repair. During the DNA damage response, PRDX1 translocates to the nucleus where it is required to reduce DNA damage-induced nuclear reactive oxygen species levels. Moreover, PRDX1 controls aspartate availability, which is required for the DNA damage repair-induced upregulation of de novo nucleotide synthesis. Loss of PRDX1 leads to an impairment in the clearance of γΗ2ΑΧ nuclear foci, accumulation of replicative stress and cell proliferation defects, thus revealing a crucial role for PRDX1 as a DNA damage surveillance factor.","INSTITUTE":"CRG","DEPARTMENT":"GRSC","LABORATORY":"Sdelci lab","LAST_NAME":"Kourtis","FIRST_NAME":"Savvas","ADDRESS":"Carrer del Dr. Aiguader, 88, 08003 Barcelona","EMAIL":"savvas.kourtis@crg.eu","PHONE":"653549060"},

"STUDY":{"STUDY_TITLE":"A metabolic map of the DNA damage response identifies PRDX1 in nuclear ROS scavenging and aspartate synthesis","STUDY_SUMMARY":"Targetted metabolomics in U2OS PRDX1 WT and PRDX1-/- While cellular metabolism impacts the DNA damage response, a systematic understanding of the metabolic requirements that are crucial for DNA damage repair has yet to be achieved. Here, we investigate the metabolic enzymes and processes that are essential when cells are exposed to DNA damage. By integrating functional genomics with chromatin proteomics and metabolomics, we provide a detailed description of the interplay between cellular metabolism and the DNA damage response. Subsequent analysis identified Peroxiredoxin 1, PRDX1, as fundamental for DNA damage repair. During the DNA damage response, PRDX1 translocates to the nucleus where it is required to reduce DNA damage-induced nuclear reactive oxygen species levels. Moreover, PRDX1 controls aspartate availability, which is required for the DNA damage repair-induced upregulation of de novo nucleotide synthesis. Loss of PRDX1 leads to an impairment in the clearance of γΗ2ΑΧ nuclear foci, accumulation of replicative stress and cell proliferation defects, thus revealing a crucial role for PRDX1 as a DNA damage surveillance factor.","INSTITUTE":"CRG","DEPARTMENT":"GRSC","LABORATORY":"Sdelci_lab","LAST_NAME":"Kourtis","FIRST_NAME":"Savvas","ADDRESS":"Carrer del Dr. Aiguader, 88, 08003 Barcelona, Barcelona, barcelona, 08003, Spain","EMAIL":"savvas.kourtis@crg.eu","STUDY_TYPE":"Targetted metabolomics in U2OS PRDX1 WT and PRDX1-/-","PHONE":"653549060"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"109752",
"Sample ID":"109752",
"Factors":{"Genotype":"WT","Treatment":"Untreated"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109752_20210625.d"}
},
{
"Subject ID":"109753",
"Sample ID":"109753",
"Factors":{"Genotype":"WT","Treatment":"Untreated"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109753_20210625.d"}
},
{
"Subject ID":"109754",
"Sample ID":"109754",
"Factors":{"Genotype":"WT","Treatment":"Untreated"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109754_20210625.d"}
},
{
"Subject ID":"109755",
"Sample ID":"109755",
"Factors":{"Genotype":"WT","Treatment":"Etop-0h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109755_20210625.d"}
},
{
"Subject ID":"109756",
"Sample ID":"109756",
"Factors":{"Genotype":"WT","Treatment":"Etop-0h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109756_20210625.d"}
},
{
"Subject ID":"109757",
"Sample ID":"109757",
"Factors":{"Genotype":"WT","Treatment":"Etop-0h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109757_20210625.d"}
},
{
"Subject ID":"109758",
"Sample ID":"109758",
"Factors":{"Genotype":"WT","Treatment":"Etop-8h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109758_20210625.d"}
},
{
"Subject ID":"109759",
"Sample ID":"109759",
"Factors":{"Genotype":"WT","Treatment":"Etop-8h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109759_20210625.d"}
},
{
"Subject ID":"109760",
"Sample ID":"109760",
"Factors":{"Genotype":"WT","Treatment":"Etop-8h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109760_20210625.d"}
},
{
"Subject ID":"109761",
"Sample ID":"109761",
"Factors":{"Genotype":"WT","Treatment":"Etop-24h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109761_20210625.d"}
},
{
"Subject ID":"109762",
"Sample ID":"109762",
"Factors":{"Genotype":"WT","Treatment":"Etop-24h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109762_20210625.d"}
},
{
"Subject ID":"109763",
"Sample ID":"109763",
"Factors":{"Genotype":"WT","Treatment":"Etop-24h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109763_20210625.d"}
},
{
"Subject ID":"109764",
"Sample ID":"109764",
"Factors":{"Genotype":"WT","Treatment":"Noco-18h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109764_20210625.d"}
},
{
"Subject ID":"109765",
"Sample ID":"109765",
"Factors":{"Genotype":"WT","Treatment":"Noco-18h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109765_20210625.d"}
},
{
"Subject ID":"109766",
"Sample ID":"109766",
"Factors":{"Genotype":"WT","Treatment":"Noco-18h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109766_20210625.d"}
},
{
"Subject ID":"109767",
"Sample ID":"109767",
"Factors":{"Genotype":"WT","Treatment":"Noco-23h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109767_20210625.d"}
},
{
"Subject ID":"109768",
"Sample ID":"109768",
"Factors":{"Genotype":"WT","Treatment":"Noco-23h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109768_20210625.d"}
},
{
"Subject ID":"109769",
"Sample ID":"109769",
"Factors":{"Genotype":"WT","Treatment":"Noco-23h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109769_20210625.d"}
},
{
"Subject ID":"109770",
"Sample ID":"109770",
"Factors":{"Genotype":"PRDX1 KO","Treatment":"Untreated"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109770_20210625.d"}
},
{
"Subject ID":"109771",
"Sample ID":"109771",
"Factors":{"Genotype":"PRDX1 KO","Treatment":"Untreated"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109771_20210625.d"}
},
{
"Subject ID":"109772",
"Sample ID":"109772",
"Factors":{"Genotype":"PRDX1 KO","Treatment":"Untreated"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109772_20210625.d"}
},
{
"Subject ID":"109773",
"Sample ID":"109773",
"Factors":{"Genotype":"PRDX1 KO","Treatment":"Etop-0h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109773_20210625.d"}
},
{
"Subject ID":"109774",
"Sample ID":"109774",
"Factors":{"Genotype":"PRDX1 KO","Treatment":"Etop-0h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109774_20210625.d"}
},
{
"Subject ID":"109775",
"Sample ID":"109775",
"Factors":{"Genotype":"PRDX1 KO","Treatment":"Etop-0h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109775_20210625.d"}
},
{
"Subject ID":"109776",
"Sample ID":"109776",
"Factors":{"Genotype":"PRDX1 KO","Treatment":"Etop-8h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109776_20210625.d"}
},
{
"Subject ID":"109777",
"Sample ID":"109777",
"Factors":{"Genotype":"PRDX1 KO","Treatment":"Etop-8h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109777_20210625.d"}
},
{
"Subject ID":"109778",
"Sample ID":"109778",
"Factors":{"Genotype":"PRDX1 KO","Treatment":"Etop-8h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109778_20210625.d"}
},
{
"Subject ID":"109779",
"Sample ID":"109779",
"Factors":{"Genotype":"PRDX1 KO","Treatment":"Etop-24h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109779_20210625.d"}
},
{
"Subject ID":"109780",
"Sample ID":"109780",
"Factors":{"Genotype":"PRDX1 KO","Treatment":"Etop-24h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109780_20210625.d"}
},
{
"Subject ID":"109781",
"Sample ID":"109781",
"Factors":{"Genotype":"PRDX1 KO","Treatment":"Etop-24h"},
"Additional sample data":{"Batch":"1a","RAW_FILE_NAME":"R100232_METAB02_MCC077_109781_20210625.d"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"For metabolite collection, plates containing 0.2-0.4 million cells per well were gently washed with 75mM ammonium carbonate buffer pH 7.4 at room temperature, transferred on ice, and metabolites were extracted with 80:20 ice-cold MeOH:H2O solution. Cells were scraped off and samples were collected in tubes, then snap frozen in liquid nitrogen to stop all metabolic reactions.","SAMPLE_TYPE":"U2OS cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"U2-OS cells were seeded in 6 well plates. Etoposide treatment (1μM for 3 hours) was performed at different times to be able to terminate the experiment and extract the metabolites simultaneously for all samples. At the last timepoint – treatment for the no release samples – the medium was changed in all wells in order to have growth medium of the same composition at the time of metabolite extraction. Each sample was prepared in triplicates."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Once all wells have been collected, samples were thawed and centrifuged in a table-top centrifuge at maximum speed at 4 degrees. Supernatants containing metabolites were transferred into HPLC vial and stored at -80 degrees until processing by the metabolomics facility (Pro-Met, CeMM). Cleared extracts were dried under nitrogen. Samples were taken up in MS-grade water and mixed with the heavy isotope labeled internal standard mix."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"A 1290 Infinity II UHPLC system (Agilent Technologies) coupled with a 6470 triple quadrupole mass spectrometer (Agilent Technologies) was used for the LC-MS/MS analysis. The chromatographic separation for samples was carried out on a ZORBAX RRHD Extend-C18, 2.1 x 150 mm, 1.8 µm analytical column (Agilent Technologies). The column was maintained at a temperature of 40°C and 4 µL of sample was injected per run. The mobile phase A was 3% methanol (v/v), 10 mM tributylamine, 15 mM acetic acid in water and mobile phase B was 10 mM tributylamine, 15 mM acetic acid in methanol. The gradient elution with a flow rate of 0.25 mL/min was performed for a total time of 24 min. Afterwards back-flushing of the column using a 6port/2-position divert valve was carried out for 8 min using acetonitrile, followed by 8 min of column equilibration with 100% mobile phase A. The triple quadrupole mass spectrometer was operated in negative electrospray ionization mode, spray voltage 2 kV, gas temperature 150 °C, gas flow 1.3 L/min, nebulizer 45 psi, sheath gas temperature 325 °C, sheath gas flow 12 L/min. The metabolites of interest were detected using a dynamic MRM mode.","CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Agilent 1290 Infinity II","COLUMN_NAME":"Agilent Zorbax RRHD SB-C18 (100 x 2.1mm, 1.8um)"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Agilent 6470 TQ","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"The chromatographic separation for samples was carried out on a ZORBAX RRHD Extend-C18, 2.1 x 150 mm, 1.8 µm analytical column (Agilent Technologies). The column was maintained at a temperature of 40°C and 4 µL of sample was injected per run. The mobile phase A was 3% methanol (v/v), 10 mM tributylamine, 15 mM acetic acid in water and mobile phase B was 10 mM tributylamine, 15 mM acetic acid in methanol. The gradient elution with a flow rate of 0.25 mL/min was performed for a total time of 24 min. Afterwards back-flushing of the column using a 6port/2-position divert valve was carried out for 8 min using acetonitrile, followed by 8 min of column equilibration with 100% mobile phase A. The triple quadrupole mass spectrometer was operated in negative electrospray ionization mode, spray voltage 2 kV, gas temperature 150 °C, gas flow 1.3 L/min, nebulizer 45 psi, sheath gas temperature 325 °C, sheath gas flow 12 L/min. The metabolites of interest were detected using a dynamic MRM mode."},

"MS_METABOLITE_DATA":{
"Units":"au",

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acid","HMDB":"HMDB0003070","PubChem":"8742","ChEBI":"16119","KEGG":"C00493","METLIN":"338","SMILES":"O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O","Comment":"1"},{"Metabolite":"Uric acid","Match":"Uric acid","HMDB":"HMDB0000289","PubChem":"1175","ChEBI":"17775","KEGG":"C00366","METLIN":"88","SMILES":"O=C1NC2=C(N1)C(=O)NC(=O)N2","Comment":"1"},{"Metabolite":"Glyceric acid","Match":"Glyceric acid","HMDB":"HMDB0000139","PubChem":"439194","ChEBI":"32398","KEGG":"C00258","METLIN":"280","SMILES":"OC[C@@H](O)C(O)=O","Comment":"1"},{"Metabolite":"Quinic acid","Match":"Quinic acid","HMDB":"HMDB0003072","PubChem":"6508","ChEBI":"17521","KEGG":"C00296","METLIN":"3329","SMILES":"O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O","Comment":"1"},{"Metabolite":"Glucoheptonic acid","Match":"Glucoheptonic acid","HMDB":"NA","PubChem":"25588","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"1"},{"Metabolite":"N-Acetylneuraminic acid","Match":"N-Acetylneuraminic 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monophosphate","HMDB":"HMDB0000095","PubChem":"6131","ChEBI":"17361","KEGG":"C00055","METLIN":"5143","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","Comment":"1"},{"Metabolite":"Nicotinamide adenine dinucleotide","Match":"NADH","HMDB":"HMDB0000902","PubChem":"5893","ChEBI":"44215","KEGG":"C00003","METLIN":"5858","SMILES":"NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O","Comment":"1"},{"Metabolite":"Pyruvic acid","Match":"Pyruvic acid","HMDB":"HMDB0000243","PubChem":"1060","ChEBI":"32816","KEGG":"C00022","METLIN":"117","SMILES":"CC(=O)C(=O)O","Comment":"1"},{"Metabolite":"Aminobenzoic acid","Match":"p-Aminobenzoic acid","HMDB":"HMDB0001392","PubChem":"978","ChEBI":"30753","KEGG":"C00568","METLIN":"3261","SMILES":"NC1=CC=C(C=C1)C(O)=O","Comment":"1"},{"Metabolite":"5,10 Methenyl tetrahydrofolate","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Deoxycytidine monophosphate","Match":"dCMP","HMDB":"HMDB0001202","PubChem":"13945","ChEBI":"15918","KEGG":"C00239","METLIN":"6078","SMILES":"NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1","Comment":"1"},{"Metabolite":"Dihydroxyacetone phosphate","Match":"Dihydroxyacetone phosphate","HMDB":"HMDB0001473","PubChem":"668","ChEBI":"16108","KEGG":"C00111","METLIN":"6262","SMILES":"OCC(=O)COP(O)(O)=O","Comment":"1"},{"Metabolite":"Uridine monophosphate","Match":"Uridine 5'-monophosphate","HMDB":"HMDB0000288","PubChem":"6030","ChEBI":"16695","KEGG":"C00105","METLIN":"NA","SMILES":"O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O","Comment":"1"},{"Metabolite":"Dihydroxyisovalerate","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Inosine monophosphate","Match":"Inosinic acid","HMDB":"HMDB0000175","PubChem":"8582","ChEBI":"17202","KEGG":"C00130","METLIN":"5196","SMILES":"O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O","Comment":"1"},{"Metabolite":"Deoxy-(methylthio)adenosine","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Nicotinic acid","Match":"Nicotinic acid","HMDB":"HMDB0001488","PubChem":"938","ChEBI":"15940","KEGG":"C00253","METLIN":"6272","SMILES":"OC(=O)C1=CN=CC=C1","Comment":"1"},{"Metabolite":"Hydroxyanthranilic acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Pantothenic acid","Match":"Pantothenic acid","HMDB":"HMDB0000210","PubChem":"6613","ChEBI":"46905","KEGG":"C00864","METLIN":"NA","SMILES":"CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O","Comment":"1"},{"Metabolite":"Adenosine monophosphate","Match":"Adenosine monophosphate","HMDB":"HMDB0000045","PubChem":"6083","ChEBI":"16027","KEGG":"C00020","METLIN":"5111","SMILES":"NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1","Comment":"1"},{"Metabolite":"Epicatechin","Match":"Epicatechin","HMDB":"HMDB0001871","PubChem":"72276","ChEBI":"90","KEGG":"C09727","METLIN":"3420","SMILES":"Oc1cc(O)c2c(c1)O(c1ccc(O)c(O)c1)(O)C2","Comment":"1"},{"Metabolite":"Guanosine cyclic monophosphate","Match":"Cyclic GMP","HMDB":"HMDB0001314","PubChem":"24316","ChEBI":"16356","KEGG":"C00942","METLIN":"6152","SMILES":"NC1=NC2=C(N=CN2[C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)C(=O)N1","Comment":"1"},{"Metabolite":"Ketobutyrate","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Prephenic acid","Match":"Prephenate","HMDB":"HMDB0012283","PubChem":"363602639","ChEBI":"84387","KEGG":"C00254","METLIN":"NA","SMILES":"O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O","Comment":"1"},{"Metabolite":"Riboflavin","Match":"Riboflavin","HMDB":"HMDB0000244","PubChem":"493570","ChEBI":"17015","KEGG":"C00255","METLIN":"5249","SMILES":"CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1","Comment":"1"},{"Metabolite":"Deoxyadenosine monophosphate","Match":"Deoxyadenosine monophosphate","HMDB":"HMDB0000905","PubChem":"12599","ChEBI":"17713","KEGG":"C00360","METLIN":"3461","SMILES":"NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1","Comment":"1"},{"Metabolite":"Vanillic acid","Match":"Vanillic acid","HMDB":"HMDB0000484","PubChem":"8468","ChEBI":"30816","KEGG":"C06672","METLIN":"5471","SMILES":"COC1=C(O)C=CC(=C1)C(O)=O","Comment":"1"},{"Metabolite":"N-Formyl-Tyrosine","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Maleic acid","Match":"Maleic acid","HMDB":"HMDB0000176","PubChem":"444266","ChEBI":"18300","KEGG":"C01384","METLIN":"4198","SMILES":"OC(=O)C=C/C(O)=O","Comment":"1"},{"Metabolite":"Malonic acid","Match":"Malonic acid","HMDB":"HMDB0000691","PubChem":"867","ChEBI":"30794","KEGG":"C04025","METLIN":"3237","SMILES":"O=C(O)CC(=O)O","Comment":"1"},{"Metabolite":"Hydroxy-indoleacetic acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Succinic acid","Match":"Succinic acid","HMDB":"HMDB0000254","PubChem":"1110","ChEBI":"15741","KEGG":"C00042","METLIN":"114","SMILES":"O=C(O)CCC(=O)O","Comment":"1"},{"Metabolite":"Adenosine cyclic monophosphate","Match":"Cyclic AMP","HMDB":"HMDB0000058","PubChem":"6076","ChEBI":"17489","KEGG":"C00575","METLIN":"5120","SMILES":"[H][C@@]12COP(O)(=O)O[C@@]1([H])[C@@H](O)[C@@H](O2)N1C=NC2=C1N=CN=C2N","Comment":"1"},{"Metabolite":"Gluthathione oxidized","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"N-Carbamoyl-aspartic acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Hydroxybenzoic acid","Match":"4-Hydroxybenzoic acid","HMDB":"HMDB0000500","PubChem":"135","ChEBI":"30763","KEGG":"C00156","METLIN":"5486","SMILES":"OC(=O)C1=CC=C(O)C=C1","Comment":"1"},{"Metabolite":"N-Carbamyl-glutamic acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Isopentyl acetate","Match":"Isopentyl acetate","HMDB":"HMDB0031528","PubChem":"31276","ChEBI":"31725","KEGG":"C12296","METLIN":"NA","SMILES":"CC(C)CCOC(C)=O","Comment":"1"},{"Metabolite":"Malic acid","Match":"Malic acid","HMDB":"HMDB0000744","PubChem":"525","ChEBI":"6650","KEGG":"C03668","METLIN":"118","SMILES":"OC(CC(O)=O)C(O)=O","Comment":"1"},{"Metabolite":"Citramalic acid","Match":"Citramalic acid","HMDB":"HMDB0000426","PubChem":"441696","ChEBI":"15584","KEGG":"C00815","METLIN":"5415","SMILES":"CC(CC(=O)O)(C(=O)O)O","Comment":"1"},{"Metabolite":"Hydroxyglutaric acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Itaconic acid","Match":"Itaconic acid","HMDB":"HMDB0002092","PubChem":"811","ChEBI":"30838","KEGG":"C00490","METLIN":"6483","SMILES":"C=C(CC(=O)O)C(=O)O","Comment":"1"},{"Metabolite":"Adipic acid","Match":"Adipic acid","HMDB":"HMDB0000448","PubChem":"196","ChEBI":"30832","KEGG":"C06104","METLIN":"115","SMILES":"C(CCC(=O)O)CC(=O)O","Comment":"1"},{"Metabolite":"N-Acetylglutamic acid","Match":"N-Acetylglutamic acid","HMDB":"HMDB0001138","PubChem":"70914","ChEBI":"17533","KEGG":"C00624","METLIN":"6031","SMILES":"CC(=O)N[C@@H](CCC(O)=O)C(O)=O","Comment":"1"},{"Metabolite":"Hydroxyphenylacetic acid","Match":"Ortho-Hydroxyphenylacetic acid","HMDB":"HMDB0000669","PubChem":"11970","ChEBI":"28478","KEGG":"C05852","METLIN":"5639","SMILES":"OC(=O)CC1=C(O)C=CC=C1","Comment":"1"},{"Metabolite":"Uridine diphosphohexose","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Methylglutaric acid","Match":"Methylglutaric acid","HMDB":"HMDB0000752","PubChem":"12284","ChEBI":"68566","KEGG":"NA","METLIN":"5720","SMILES":"CC(CC(=O)O)CC(=O)O","Comment":"1"},{"Metabolite":"Dimethyl Succinic acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"alpha-Ketoglutaric acid","Match":"Oxoglutaric acid","HMDB":"HMDB0000208","PubChem":"51","ChEBI":"30915","KEGG":"C00026","METLIN":"5218","SMILES":"OC(=O)CCC(=O)C(O)=O","Comment":"1"},{"Metabolite":"Dihydrofolate","Match":"Dihydrofolic acid","HMDB":"HMDB0001056","PubChem":"98792","ChEBI":"15633","KEGG":"C00415","METLIN":"5970","SMILES":"NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=N2)N1","Comment":"1"},{"Metabolite":"Dihydroxybenzoic acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Hydroxyphenyl-pyruvic acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Muconic acid","Match":"3-Hexenedioic acid","HMDB":"HMDB0000393","PubChem":"5351896","ChEBI":"86952","KEGG":"NA","METLIN":"5382","SMILES":"C(/C=C/CC(=O)O)C(=O)O","Comment":"1"},{"Metabolite":"Pyridinedicarboxylic acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Phosphoglyceric acid","Match":"Phosphoglyceric acid","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"1"},{"Metabolite":"Fructose 1,6-biphosphate","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Folinic acid","Match":"Folinic acid","HMDB":"HMDB0001562","PubChem":"149436","ChEBI":"63606","KEGG":"C03479","METLIN":"6323","SMILES":"NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1","Comment":"1"},{"Metabolite":"Quinolinediol","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Pyridoxal 5 phosphate","Match":"Pyridoxal 5'-phosphate","HMDB":"HMDB0001491","PubChem":"1051","ChEBI":"18405","KEGG":"C00018","METLIN":"6275","SMILES":"CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O","Comment":"1"},{"Metabolite":"Citric acid+Isocitric acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Folic Acid","Match":"Folic acid","HMDB":"HMDB0000121","PubChem":"6037","ChEBI":"27470","KEGG":"C00504","METLIN":"246","SMILES":"NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1","Comment":"1"},{"Metabolite":"Hydroxyethylindole","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Pyridoxic acid","Match":"4-Pyridoxic acid","HMDB":"HMDB0000017","PubChem":"6723","ChEBI":"17405","KEGG":"C00847","METLIN":"239","SMILES":"CC1=NC=C(CO)C(C(O)=O)=C1O","Comment":"1"},{"Metabolite":"Phosphoenolpyruvic acid Results","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"cis-Aconitic acid","Match":"cis-Aconitic acid","HMDB":"HMDB0000072","PubChem":"643757","ChEBI":"32805","KEGG":"C00417","METLIN":"5130","SMILES":"OC(=O)CC(=CC(O)=O)C(O)=O","Comment":"1"},{"Metabolite":"Aconitic acid","Match":"cis-Aconitic acid","HMDB":"HMDB0000072","PubChem":"643757","ChEBI":"32805","KEGG":"C00417","METLIN":"5130","SMILES":"OC(=O)CC(=CC(O)=O)C(O)=O","Comment":"1"},{"Metabolite":"Homocitrate","Match":"Homocitric acid","HMDB":"HMDB0003518","PubChem":"439459","ChEBI":"52222","KEGG":"C01251","METLIN":"6943","SMILES":"OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O","Comment":"1"},{"Metabolite":"Kynurenine","Match":"L-Kynurenine","HMDB":"HMDB0000684","PubChem":"161166","ChEBI":"16946","KEGG":"C00328","METLIN":"72","SMILES":"N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O","Comment":"1"},{"Metabolite":"Isopropylmalic acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"5 Methyl tetrahydrofolate","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Indoline-2-carboxylate","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Indoleacetic acid","Match":"Indoleacetic acid","HMDB":"HMDB0000197","PubChem":"802","ChEBI":"16411","KEGG":"C00954","METLIN":"5211","SMILES":"OC(=O)CC1=CNC2=C1C=CC=C2","Comment":"1"},{"Metabolite":"Hydroxy hippuric acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Lipoamide","Match":"Lipoamide","HMDB":"HMDB0000962","PubChem":"863","ChEBI":"17460","KEGG":"C00248","METLIN":"3372","SMILES":"NC(=O)CCCCC1CCSS1","Comment":"1"},{"Metabolite":"Salicylic acid","Match":"Salicylic acid","HMDB":"HMDB0001895","PubChem":"338","ChEBI":"16914","KEGG":"C00805","METLIN":"616","SMILES":"OC(=O)C1=CC=CC=C1O","Comment":"1"},{"Metabolite":"Cytidine triphosphate","Match":"Cytidine triphosphate","HMDB":"HMDB0000082","PubChem":"6176","ChEBI":"17677","KEGG":"C00063","METLIN":"5136","SMILES":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O","Comment":"1"},{"Metabolite":"Deoxycytidine triphosphate","Match":"dCTP","HMDB":"HMDB0000998","PubChem":"65091","ChEBI":"16311","KEGG":"C00458","METLIN":"5929","SMILES":"NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1","Comment":"1"},{"Metabolite":"Flavin adenine dinucleotide","Match":"FAD","HMDB":"HMDB0001248","PubChem":"643975","ChEBI":"16238","KEGG":"C00016","METLIN":"6106","SMILES":"CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2","Comment":"1"},{"Metabolite":"Guanosine triphosphate","Match":"Guanosine triphosphate","HMDB":"HMDB0001273","PubChem":"6830","ChEBI":"15996","KEGG":"C00044","METLIN":"6128","SMILES":"NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1","Comment":"1"},{"Metabolite":"Phenylpyruvic acid","Match":"Phenylpyruvic acid","HMDB":"HMDB0000205","PubChem":"997","ChEBI":"30851","KEGG":"C00166","METLIN":"328","SMILES":"OC(=O)C(=O)CC1=CC=CC=C1","Comment":"1"},{"Metabolite":"Uridine triphosphate","Match":"Uridine triphosphate","HMDB":"HMDB0000285","PubChem":"6133","ChEBI":"15713","KEGG":"C00075","METLIN":"5277","SMILES":"O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O","Comment":"1"},{"Metabolite":"Deoxyuridine triphosphate","Match":"Deoxyuridine triphosphate","HMDB":"HMDB0001191","PubChem":"65070","ChEBI":"17625","KEGG":"C00460","METLIN":"6069","SMILES":"O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O","Comment":"1"},{"Metabolite":"Adenosine triphosphate","Match":"Adenosine triphosphate","HMDB":"HMDB0000538","PubChem":"5957","ChEBI":"15422","KEGG":"C00002","METLIN":"5523","SMILES":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O","Comment":"1"},{"Metabolite":"Inosine triphosphate","Match":"ITP","HMDB":"HMDB0000189","PubChem":"8583","ChEBI":"16039","KEGG":"C00081","METLIN":"5204","SMILES":"O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O","Comment":"1"},{"Metabolite":"Deoxythymidine triphosphate","Match":"Thymidine 5'-triphosphate","HMDB":"HMDB0001342","PubChem":"64968","ChEBI":"18077","KEGG":"C00459","METLIN":"NA","SMILES":"CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O","Comment":"1"},{"Metabolite":"Deoxyadenosine triphosphate","Match":"Deoxyadenosine triphosphate","HMDB":"HMDB0001532","PubChem":"15993","ChEBI":"16284","KEGG":"C00131","METLIN":"6303","SMILES":"NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1","Comment":"1"},{"Metabolite":"Octanoylcarnitine","Match":"L-Octanoylcarnitine","HMDB":"HMDB0000791","PubChem":"11953814","ChEBI":"18102","KEGG":"C02838","METLIN":"NA","SMILES":"CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C","Comment":"1"},{"Metabolite":"Phenolred","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Taurocholic acid","Match":"Taurocholic acid","HMDB":"HMDB0000036","PubChem":"6675","ChEBI":"28865","KEGG":"C05122","METLIN":"5104","SMILES":"CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C","Comment":"1"},{"Metabolite":"Palmitoylcarnitine","Match":"L-Palmitoylcarnitine","HMDB":"HMDB0000222","PubChem":"11953816","ChEBI":"17490","KEGG":"C02990","METLIN":"5231","SMILES":"CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C","Comment":"1"},{"Metabolite":"Tauro-muriocholic acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Muricholic acid","Match":"Muricholic acid","HMDB":"HMDB0000865","PubChem":"92805","ChEBI":"134216","KEGG":"NA","METLIN":"5826","SMILES":"C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C","Comment":"1"},{"Metabolite":"Chenodeoxycholic acid","Match":"Chenodeoxycholic acid","HMDB":"HMDB0000518","PubChem":"10133","ChEBI":"16755","KEGG":"C02528","METLIN":"207","SMILES":"C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C","Comment":"1"},{"Metabolite":"Cholic acid","Match":"Cholic acid","HMDB":"HMDB0000619","PubChem":"221493","ChEBI":"16359","KEGG":"C00695","METLIN":"206","SMILES":"C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C","Comment":"1"},{"Metabolite":"Deoxycholic acid","Match":"Deoxycholic acid","HMDB":"HMDB0000626","PubChem":"222528","ChEBI":"28834","KEGG":"C04483","METLIN":"265","SMILES":"C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C","Comment":"1"},{"Metabolite":"Anthranillic acid","Match":"NA","HMDB":"NA","PubChem":"NA","ChEBI":"NA","KEGG":"NA","METLIN":"NA","SMILES":"NA","Comment":"0"},{"Metabolite":"Xanthurenic acid","Match":"Xanthurenic acid","HMDB":"HMDB0000881","PubChem":"5699","ChEBI":"10072","KEGG":"C02470","METLIN":"5841","SMILES":"OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1","Comment":"1"},{"Metabolite":"Kynurenic acid","Match":"Kynurenic acid","HMDB":"HMDB0000715","PubChem":"3845","ChEBI":"18344","KEGG":"C01717","METLIN":"5683","SMILES":"OC(=O)C1=CC(=O)C2=CC=CC=C2N1","Comment":"1"},{"Metabolite":"Nicotinamide mononucleotide","Match":"Nicotinamide ribotide","HMDB":"HMDB0000229","PubChem":"14180","ChEBI":"16171","KEGG":"C00455","METLIN":"5238","SMILES":"NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O","Comment":"1"},{"Metabolite":"Isovalerylcarnitine","Match":"Isovalerylcarnitine","HMDB":"HMDB0000688","PubChem":"6426851","ChEBI":"73025","KEGG":"NA","METLIN":"5657","SMILES":"CC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C","Comment":"1"},{"Metabolite":"Ketovaleric acid","Match":"2-Methyl-3-ketovaleric acid","HMDB":"HMDB0000408","PubChem":"189028","ChEBI":"86365","KEGG":"NA","METLIN":"5397","SMILES":"CCC(=O)C(C)C(O)=O","Comment":"1"},{"Metabolite":"Myristoylcarnitine","Match":"Tetradecanoylcarnitine","HMDB":"HMDB0005066","PubChem":"53477791","ChEBI":"84634","KEGG":"NA","METLIN":"NA","SMILES":"CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C","Comment":"1"}]
}

}