{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001250","ANALYSIS_ID":"AN002076","VERSION":"1","CREATED_ON":"September 15, 2019, 2:17 pm"},

"PROJECT":{"PROJECT_TITLE":"Luminal metabolome profiles of mice developed dextran sulfate sodium (DSS) colitis","PROJECT_SUMMARY":"Intestinal inflammation alters the composition of the gut microbiota thereby changing luminal metabolite profile. To examine the changes in the luminal metabolites during intestinal inflammation, specific pathogen-free mice were given dextran sulfate sodium (DSS) to induce colitis. Cecal contents from DSS-induced colitis mice and control mice were harvested and metabolite profiles of them were analyzed.","INSTITUTE":"University of Michigan","LAST_NAME":"Kamada","FIRST_NAME":"Nobuhiko","ADDRESS":"1150 W Medical center Dr, Ann Arbor, MI 48109, USA","EMAIL":"nkamada@umich.edu","PHONE":"+1-734-763-2142"},

"STUDY":{"STUDY_TITLE":"Luminal metabolome profiles of mice developed dextran sulfate sodium (DSS) colitis","STUDY_SUMMARY":"Luminal (cecal) metabolome of DSS-colitis mice and control mice were compared.","INSTITUTE":"University of Michigan","DEPARTMENT":"Internal Medicine","LAST_NAME":"Kamada","FIRST_NAME":"Nobuhiko","ADDRESS":"1150 W Medical center Dr, Ann Arbor, MI 48109, USA","EMAIL":"nkamada@umich.edu","PHONE":"+1-734-763-2142"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"101901",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"101902",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"101903",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"101904",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"101905",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"101906",
"Factors":{"Treatment":"DSS"}
},
{
"Subject ID":"-",
"Sample ID":"101907",
"Factors":{"Treatment":"DSS"}
},
{
"Subject ID":"-",
"Sample ID":"101908",
"Factors":{"Treatment":"DSS"}
},
{
"Subject ID":"-",
"Sample ID":"101909",
"Factors":{"Treatment":"DSS"}
},
{
"Subject ID":"-",
"Sample ID":"101910",
"Factors":{"Treatment":"DSS"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Cecal contents of DSS-treated and control mice were harvested.","SAMPLE_TYPE":"Feces"},

"TREATMENT":{"TREATMENT_SUMMARY":"SPF C57BL/6 mice were originally purchased from Jackson Laboratories. Mice were treated with 1.5% DSS for 5 days."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Fecal samples were lyophilized using a VD-800R lyophilizer (TAITEC) for 24 hours. Freeze-dried feces were disrupted with 3.0-mm Zirconia Beads (Biomedical Science) by vigorous shaking (1,500 rpm for 10 min) using Shake Master (Biomedical Science). Fecal metabolites were extracted using the methanol:chloroform:water extraction protocol."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"CE","INSTRUMENT_NAME":"Agilent CE","COLUMN_NAME":"COSMO(+), i.d.50 µm(anion)","INTERNAL_STANDARD":"20 μM of D-camphor-10-sulfonic acid (CSA)"},

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

"MS":{"INSTRUMENT_NAME":"Agilent CE-TOFMS","INSTRUMENT_TYPE":"Other","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"In-house software (MasterHands) was used for peak area integration and annotation."},

"MS_METABOLITE_DATA":{
"Units":"nmol/g",

"Data":[{"Metabolite":"2-Deoxyglucose 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acid","101901":"381","101902":"498","101903":"352","101904":"367","101905":"652","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"Dodecanedioate","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"dTMP","101901":"0","101902":"13","101903":"23","101904":"8.7","101905":"14","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"G6P","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"Glucuronate","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"Glutarate","101901":"0","101902":"0","101903":"41","101904":"0","101905":"0","101906":"0","101907":"0","101908":"48","101909":"0","101910":"74"},{"Metabolite":"Glycerophosphate","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"Glycolate","101901":"602","101902":"450","101903":"750","101904":"303","101905":"361","101906":"985","101907":"851","101908":"551","101909":"953","101910":"585"},{"Metabolite":"Hippurate","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"Isethionate","101901":"156","101902":"148","101903":"226","101904":"127","101905":"232","101906":"75","101907":"51","101908":"100","101909":"196","101910":"149"},{"Metabolite":"Isobutyryl 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6-phosphate","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"N-Acetylglutamate","101901":"45","101902":"62","101903":"92","101904":"39","101905":"45","101906":"56","101907":"69","101908":"36","101909":"45","101910":"68"},{"Metabolite":"N-Acetylmethionine","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"39","101908":"46","101909":"42","101910":"79"},{"Metabolite":"N-Acetylneuraminate","101901":"139","101902":"47","101903":"27","101904":"0","101905":"46","101906":"615","101907":"287","101908":"35","101909":"94","101910":"163"},{"Metabolite":"N-Formylaspartate","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"NAD+","101901":"68","101902":"87","101903":"122","101904":"60","101905":"57","101906":"66","101907":"72","101908":"54","101909":"0","101910":"53"},{"Metabolite":"Nicotinate","101901":"0","101902":"0","101903":"70","101904":"60","101905":"0","101906":"0","101907":"0","101908":"62","101909":"0","101910":"61"},{"Metabolite":"Orotate","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"p-Hydroxyphenylacetate","101901":"395","101902":"452","101903":"743","101904":"296","101905":"486","101906":"653","101907":"0","101908":"137","101909":"193","101910":"322"},{"Metabolite":"Pantothenate","101901":"62","101902":"32","101903":"36","101904":"20","101905":"26","101906":"20","101907":"39","101908":"91","101909":"92","101910":"42"},{"Metabolite":"Pentanoate","101901":"70","101902":"116","101903":"402","101904":"89","101905":"45","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"Phenaceturate","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"Pimelate","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"Proline betaine","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"Propionate","101901":"599","101902":"1137","101903":"3604","101904":"990","101905":"448","101906":"1578","101907":"1150","101908":"786","101909":"1515","101910":"963"},{"Metabolite":"Succinate","101901":"206","101902":"107","101903":"187","101904":"67","101905":"75","101906":"3816","101907":"2967","101908":"1629","101909":"1458","101910":"3204"},{"Metabolite":"Taurocholate","101901":"435","101902":"75","101903":"99","101904":"206","101905":"100","101906":"444","101907":"611","101908":"1823","101909":"1284","101910":"420"},{"Metabolite":"threo-beta-methylaspartate + Glu","101901":"2066","101902":"1198","101903":"1553","101904":"1195","101905":"1074","101906":"11947","101907":"23340","101908":"8910","101909":"11698","101910":"12067"},{"Metabolite":"Threonate","101901":"179","101902":"148","101903":"228","101904":"115","101905":"138","101906":"489","101907":"759","101908":"722","101909":"1174","101910":"530"},{"Metabolite":"trans-Aconitate","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"UDP-glucose","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"16","101907":"34","101908":"0","101909":"0","101910":"0"},{"Metabolite":"UDP-N-acetylglucosamine","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"UMP","101901":"0","101902":"0","101903":"0","101904":"0","101905":"0","101906":"0","101907":"0","101908":"0","101909":"0","101910":"0"},{"Metabolite":"Urate","101901":"56","101902":"0","101903":"0","101904":"33","101905":"38","101906":"51","101907":"116","101908":"243","101909":"270","101910":"249"}],

"Metabolites":[{"Metabolite":"2-Deoxyglucose 6-phosphate","RefMet name":"","Formula":"","Mass":"","REGNO":"","KEGG ID":"C06369"},{"Metabolite":"2-Hydroxybutyrate","RefMet name":"2-hydroxybutyric acid","Formula":"C4H8O3","Mass":"104.0473","REGNO":"57474","KEGG ID":"C05984"},{"Metabolite":"2-Hydroxyglutarate","RefMet name":"2-hydroxyglutaric acid","Formula":"C5H8O5","Mass":"148.0372","REGNO":"37369","KEGG ID":"C02630"},{"Metabolite":"2-Isopropylmalate","RefMet name":"2-isopropylmalic acid","Formula":"C7H12O5","Mass":"176.0685","REGNO":"2004","KEGG ID":"C02504"},{"Metabolite":"2-Oxoglutarate","RefMet name":"Oxoglutaric acid","Formula":"C5H6O5","Mass":"146.0215","REGNO":"37135","KEGG ID":"C00026"},{"Metabolite":"2,5-Dihydroxybenzoate","RefMet name":"Gentisic acid","Formula":"C7H6O4","Mass":"154.0266","REGNO":"37104","KEGG ID":"C00628"},{"Metabolite":"3-(4-Hydroxyphenyl)propionate","RefMet name":"","Formula":"","Mass":"","REGNO":"","KEGG ID":"C01744"},{"Metabolite":"3-Hydroxy-3-methylglutarate","RefMet name":"3-Hydroxymethylglutaric acid","Formula":"C6H10O5","Mass":"162.0528","REGNO":"37215","KEGG ID":"C03761"},{"Metabolite":"3-Hydroxybutyrate","RefMet name":"beta-hydroxybutyric acid","Formula":"C4H8O3","Mass":"104.0473","REGNO":"1282","KEGG ID":"C01089"},{"Metabolite":"3-Methylbutanoate","RefMet name":"Isovaleric acid","Formula":"C5H10O2","Mass":"102.0681","REGNO":"246","KEGG ID":"C08262"},{"Metabolite":"3-Phenyllactate","RefMet name":"","Formula":"","Mass":"","REGNO":"","KEGG ID":"C05607"},{"Metabolite":"3-Ureidopropionate","RefMet name":"Ureidopropionic acid","Formula":"C4H8N2O3","Mass":"132.0535","REGNO":"37033","KEGG ID":"C02642"},{"Metabolite":"4-Methyl-2-oxopentanoate","RefMet name":"Ketoleucine","Formula":"C6H10O3","Mass":"130.063","REGNO":"37370","KEGG ID":"C00233"},{"Metabolite":"4-Methylthio-2-oxobutyrate","RefMet name":"2-Oxo-4-methylthiobutanoic acid","Formula":"C5H8O3S","Mass":"148.0194","REGNO":"1652","KEGG ID":"C01180"},{"Metabolite":"5-Oxoproline","RefMet name":"Pyroglutamic acid","Formula":"C5H7NO3","Mass":"129.0426","REGNO":"37171","KEGG ID":"C01879"},{"Metabolite":"Acetyl CoA","RefMet name":"Acetyl-CoA","Formula":"C23H38N7O17P3S","Mass":"809.1258","REGNO":"50043","KEGG ID":"C00024"},{"Metabolite":"ADP","RefMet name":"ADP","Formula":"C10H15N5O10P2","Mass":"427.0294","REGNO":"37737","KEGG ID":"C00008"},{"Metabolite":"Allantoate","RefMet name":"Allantoic acid","Formula":"C4H8N4O4","Mass":"176.0546","REGNO":"37664","KEGG ID":"C00499"},{"Metabolite":"AMP","RefMet name":"AMP","Formula":"C10H14N5O7P","Mass":"347.0631","REGNO":"37043","KEGG ID":"C00020"},{"Metabolite":"Argininosuccinate","RefMet name":"Argininosuccinic acid","Formula":"C10H18N4O6","Mass":"290.1226","REGNO":"37046","KEGG ID":"C03406"},{"Metabolite":"Azelate","RefMet name":"","Formula":"","Mass":"","REGNO":"","KEGG ID":"C08261"},{"Metabolite":"Butyrate","RefMet name":"Butyric acid","Formula":"C4H8O2","Mass":"88.0524","REGNO":"26","KEGG ID":"C00246"},{"Metabolite":"Carbamoylaspartate","RefMet name":"Carbamoylaspartate","Formula":"C5H8N2O5","Mass":"176.043323","REGNO":"78599","KEGG ID":"C00438"},{"Metabolite":"Cholate","RefMet name":"Cholic acid","Formula":"C24H40O5","Mass":"408.2876","REGNO":"36243","KEGG ID":"C00695"},{"Metabolite":"cis-Aconitate","RefMet name":"Cis-Aconitic acid","Formula":"C6H6O6","Mass":"174.0164","REGNO":"37059","KEGG ID":"C00417"},{"Metabolite":"Citramalate","RefMet name":"Citramalic acid","Formula":"C5H8O5","Mass":"148.0372","REGNO":"51926","KEGG ID":"C02614"},{"Metabolite":"Citrate","RefMet name":"Citric acid","Formula":"C6H8O7","Mass":"192.027","REGNO":"37071","KEGG ID":"C00158"},{"Metabolite":"CMP","RefMet name":"CMP","Formula":"C9H14N3O8P","Mass":"323.0519","REGNO":"37072","KEGG ID":"C00055"},{"Metabolite":"Cysteate","RefMet name":"Cysteic acid","Formula":"C3H7NO5S","Mass":"169.0045","REGNO":"49870","KEGG ID":"C00506"},{"Metabolite":"Cysteine S-sulfate","RefMet name":"Cysteine-S-sulfate","Formula":"C3H7NO5S2","Mass":"200.9766","REGNO":"37392","KEGG ID":"C05824"},{"Metabolite":"Deoxycholic acid","RefMet name":"","Formula":"","Mass":"","REGNO":"","KEGG ID":"C04483"},{"Metabolite":"Dodecanedioate","RefMet name":"Dodecanedioic acid","Formula":"C12H22O4","Mass":"230.1518","REGNO":"1933","KEGG ID":"C02678"},{"Metabolite":"dTMP","RefMet name":"dTMP","Formula":"C10H15N2O8P","Mass":"322.0566","REGNO":"37671","KEGG ID":"C00364"},{"Metabolite":"G6P","RefMet name":"Glucose-6-phosphate","Formula":"C6H13O9P","Mass":"260.0297","REGNO":"37776","KEGG ID":"C00092"},{"Metabolite":"Glucuronate","RefMet name":"Glucuronic acid","Formula":"C6H10O7","Mass":"194.0427","REGNO":"49880","KEGG ID":"C00191"},{"Metabolite":"Glutarate","RefMet name":"Glutaric acid","Formula":"C5H8O4","Mass":"132.0423","REGNO":"37356","KEGG ID":"C00489"},{"Metabolite":"Glycerophosphate","RefMet name":"sn-glycero-3-phosphate","Formula":"C3H9O6P","Mass":"172.0137","REGNO":"37088","KEGG ID":"C00093"},{"Metabolite":"Glycolate","RefMet name":"Glycolic acid","Formula":"C2H4O3","Mass":"76.016","REGNO":"37080","KEGG ID":"C00160"},{"Metabolite":"Hippurate","RefMet name":"Hippuric acid","Formula":"C9H9NO3","Mass":"179.0582","REGNO":"37382","KEGG ID":"C01586"},{"Metabolite":"Isethionate","RefMet name":"2-Hydroxyethanesulfonate","Formula":"C2H6O4S","Mass":"125.9987","REGNO":"38409","KEGG ID":"C05123"},{"Metabolite":"Isobutyryl CoA","RefMet name":"Isobutyryl-CoA","Formula":"C25H42N7O17P3S","Mass":"837.1571","REGNO":"37679","KEGG ID":"C00630"},{"Metabolite":"Isocitrate","RefMet name":"Isocitric acid","Formula":"C6H8O7","Mass":"192.027","REGNO":"37902","KEGG ID":"C00311"},{"Metabolite":"Lactate","RefMet name":"Lactic acid","Formula":"C3H6O3","Mass":"90.0317","REGNO":"37125","KEGG ID":"C00186"},{"Metabolite":"Malate","RefMet name":"Malic acid","Formula":"C4H6O5","Mass":"134.0215","REGNO":"37105","KEGG ID":"C00711"},{"Metabolite":"Malonate","RefMet name":"Malonic acid","Formula":"C3H4O4","Mass":"104.011","REGNO":"1964","KEGG ID":"C00383"},{"Metabolite":"Mucate","RefMet name":"","Formula":"","Mass":"","REGNO":"","KEGG ID":"C00879"},{"Metabolite":"N-Acetyl-beta-alanine","RefMet name":"N-acetyl-beta-alanine","Formula":"C5H9NO3","Mass":"131.0582","REGNO":"50591","KEGG ID":"C01073"},{"Metabolite":"N-Acetylaspartate","RefMet name":"N-Acetylaspartic acid","Formula":"C6H9NO5","Mass":"175.0481","REGNO":"37441","KEGG ID":"C01042"},{"Metabolite":"N-Acetylglucosamine 1-phosphate","RefMet name":"N-acetyl-D-glucosamine-1-phosphate","Formula":"C8H16NO9P","Mass":"301.0563","REGNO":"37754","KEGG ID":"C04501"},{"Metabolite":"N-Acetylglucosamine 6-phosphate","RefMet name":"N-Acetyl-Glucosamine 6-Phosphate","Formula":"C8H16NO9P","Mass":"301.0563","REGNO":"37580","KEGG ID":"C00357"},{"Metabolite":"N-Acetylglutamate","RefMet name":"N-acetylglutamic acid","Formula":"C7H11NO5","Mass":"189.0637","REGNO":"49869","KEGG ID":"C00624"},{"Metabolite":"N-Acetylmethionine","RefMet name":"N-acetylmethionine","Formula":"C7H13NO3S","Mass":"191.0616","REGNO":"53852","KEGG ID":"C02712"},{"Metabolite":"N-Acetylneuraminate","RefMet name":"N-acetylneuraminate","Formula":"C11H19NO9","Mass":"309.106","REGNO":"49898","KEGG ID":"C00270"},{"Metabolite":"N-Formylaspartate","RefMet name":"","Formula":"","Mass":"","REGNO":"","KEGG ID":"C01044"},{"Metabolite":"NAD+","RefMet name":"NAD+","Formula":"C21H28N7O14P2","Mass":"664.117","REGNO":"71883","KEGG ID":"C00003"},{"Metabolite":"Nicotinate","RefMet name":"Nicotinic acid","Formula":"C6H5NO2","Mass":"123.032","REGNO":"37821","KEGG ID":"C00253"},{"Metabolite":"Orotate","RefMet name":"Orotic acid","Formula":"C5H4N2O4","Mass":"156.0171","REGNO":"37146","KEGG ID":"C00295"},{"Metabolite":"p-Hydroxyphenylacetate","RefMet name":"P-Hydroxyphenylacetic acid","Formula":"C8H8O3","Mass":"152.0473","REGNO":"37028","KEGG ID":"C00642"},{"Metabolite":"Pantothenate","RefMet name":"Pantothenic acid","Formula":"C9H17NO5","Mass":"219.1107","REGNO":"49832","KEGG ID":"C00864"},{"Metabolite":"Pentanoate","RefMet name":"Valeric acid","Formula":"C5H10O2","Mass":"102.0681","REGNO":"27","KEGG ID":"C00803"},{"Metabolite":"Phenaceturate","RefMet name":"","Formula":"","Mass":"","REGNO":"","KEGG ID":"C05598"},{"Metabolite":"Pimelate","RefMet name":"Pimelic acid","Formula":"C7H12O4","Mass":"160.0736","REGNO":"1973","KEGG ID":"C02656"},{"Metabolite":"Proline betaine","RefMet name":"Proline betaine","Formula":"C7H13NO2","Mass":"143.0946","REGNO":"38560","KEGG ID":"C10172"},{"Metabolite":"Propionate","RefMet name":"Propionic acid","Formula":"C3H6O2","Mass":"74.0368","REGNO":"25","KEGG ID":"C00163"},{"Metabolite":"Succinate","RefMet name":"Succinic acid","Formula":"C4H6O4","Mass":"118.0266","REGNO":"1966","KEGG ID":"C00042"},{"Metabolite":"Taurocholate","RefMet name":"Taurocholic acid","Formula":"C26H45NO7S","Mass":"515.2917","REGNO":"36987","KEGG ID":"C05122"},{"Metabolite":"threo-beta-methylaspartate + Glu","RefMet name":"","Formula":"","Mass":"","REGNO":"","KEGG ID":"C03618"},{"Metabolite":"Threonate","RefMet name":"D-Threonic acid","Formula":"C4H8O5","Mass":"136.0372","REGNO":"37513","KEGG ID":"C01620"},{"Metabolite":"trans-Aconitate","RefMet name":"Trans-Aconitic acid","Formula":"C6H6O6","Mass":"174.0164","REGNO":"37521","KEGG ID":"C02341"},{"Metabolite":"UDP-glucose","RefMet name":"UDP-glucose","Formula":"C15H24N2O17P2","Mass":"566.055","REGNO":"37181","KEGG ID":"C00029"},{"Metabolite":"UDP-N-acetylglucosamine","RefMet name":"UDP-N-acetylglucosamine","Formula":"C17H27N3O17P2","Mass":"607.0816","REGNO":"37184","KEGG ID":"C00043"},{"Metabolite":"UMP","RefMet name":"UMP","Formula":"C9H13N2O9P","Mass":"324.0359","REGNO":"37182","KEGG ID":"C00105"},{"Metabolite":"Urate","RefMet name":"Uric acid","Formula":"C5H4N4O3","Mass":"168.0283","REGNO":"37183","KEGG ID":"C00366"}]
}

}