{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002787","ANALYSIS_ID":"AN004535","VERSION":"1","CREATED_ON":"July 18, 2023, 5:11 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolomic analysis of gut metabolites in colorectal cancer patients: correlation with disease development and outcome","PROJECT_SUMMARY":"In this study, targeted metabolomic sequencing was performed on fecal samples from 35 colorectal cancer (CRC) patients, 37 colorectal adenoma patients (CRA), and 30 healthy controls (HC) to identify metabolite biomarkers. Orthogonal partial least squares discriminant analysis (OPLS-DA) was used to identify metabolomic features distinguishing the three groups. ROC analysis found that 9,10-diHOME, cholesterol CE (18:2), and lipoxinA4 distinguished CRC from HC with an AUC of 0.969. The study highlights the advantages and potential applications of using LC-MS for targeted metabolomic analysis.","INSTITUTE":"Wuhan University of Science and Technology","DEPARTMENT":"School of Medicine","LABORATORY":"Hubei Province Key Laboratory of Occupational Hazard Identification and Control","LAST_NAME":"Xie","FIRST_NAME":"Zhufu","ADDRESS":"No.2 Huangjiahu Road, Hongshan District, Wuhan City, Hubei Province, China","EMAIL":"xiezhufu2020@outlook.com","PHONE":"18171407470"},

"STUDY":{"STUDY_TITLE":"Metabolomic analysis of gut metabolites in colorectal cancer patients: correlation with disease development and outcome","STUDY_SUMMARY":"In this study, targeted metabolomic sequencing was performed on fecal samples from 35 colorectal cancer (CRC) patients, 37 colorectal adenoma patients (CRA), and 30 healthy controls (HC) to identify metabolite biomarkers. Orthogonal partial least squares discriminant analysis (OPLS-DA) was used to identify metabolomic features distinguishing the three groups. ROC analysis found that 9,10-diHOME, cholesterol CE (18:2), and lipoxinA4 distinguished CRC from HC with an AUC of 0.969. The study highlights the advantages and potential applications of using LC-MS for targeted metabolomic analysis.","INSTITUTE":"Wuhan University of Science and Technology","DEPARTMENT":"School of Medicine","LABORATORY":"Hubei Province Key Laboratory of Occupational Hazard Identification and Control","LAST_NAME":"Xie","FIRST_NAME":"Zhufu","ADDRESS":"No.2 Huangjiahu Road, Hongshan District, Wuhan City, Hubei Province, China","EMAIL":"xiezhufu2020@outlook.com","PHONE":"18171407470"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"CRC001",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"75","Height(cm)":"169","Weight(kg)":"71","RAW_FILE_NAME":"CRC001"}
},
{
"Subject ID":"-",
"Sample ID":"CRC002",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"82","Height(cm)":"173","Weight(kg)":"43","RAW_FILE_NAME":"CRC002"}
},
{
"Subject ID":"-",
"Sample ID":"CRC003",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"71","Height(cm)":"159","Weight(kg)":"57","RAW_FILE_NAME":"CRC003"}
},
{
"Subject ID":"-",
"Sample ID":"CRC004",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"55","Height(cm)":"155","Weight(kg)":"70","RAW_FILE_NAME":"CRC004"}
},
{
"Subject ID":"-",
"Sample ID":"CRC005",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"59","Height(cm)":"158","Weight(kg)":"53","RAW_FILE_NAME":"CRC005"}
},
{
"Subject ID":"-",
"Sample ID":"CRC006",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"65","Height(cm)":"159","Weight(kg)":"71","RAW_FILE_NAME":"CRC006"}
},
{
"Subject ID":"-",
"Sample ID":"CRC007",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"64","Height(cm)":"162","Weight(kg)":"57","RAW_FILE_NAME":"CRC007"}
},
{
"Subject ID":"-",
"Sample ID":"CRC008",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"53","Height(cm)":"155","Weight(kg)":"63","RAW_FILE_NAME":"CRC008"}
},
{
"Subject ID":"-",
"Sample ID":"CRC009",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"49","Height(cm)":"159","Weight(kg)":"59","RAW_FILE_NAME":"CRC009"}
},
{
"Subject ID":"-",
"Sample ID":"CRC010",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"42","Height(cm)":"155","Weight(kg)":"53","RAW_FILE_NAME":"CRC010"}
},
{
"Subject ID":"-",
"Sample ID":"CRC011",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"86","Height(cm)":"158","Weight(kg)":"49","RAW_FILE_NAME":"CRC011"}
},
{
"Subject ID":"-",
"Sample ID":"CRC012",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"64","Height(cm)":"155","Weight(kg)":"64","RAW_FILE_NAME":"CRC012"}
},
{
"Subject ID":"-",
"Sample ID":"CRC013",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"55","Height(cm)":"160","Weight(kg)":"63","RAW_FILE_NAME":"CRC013"}
},
{
"Subject ID":"-",
"Sample ID":"CRC014",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"49","Height(cm)":"159","Weight(kg)":"50","RAW_FILE_NAME":"CRC014"}
},
{
"Subject ID":"-",
"Sample ID":"CRC015",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"77","Height(cm)":"160","Weight(kg)":"68","RAW_FILE_NAME":"CRC015"}
},
{
"Subject ID":"-",
"Sample ID":"CRC016",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"47","Height(cm)":"175","Weight(kg)":"47","RAW_FILE_NAME":"CRC016"}
},
{
"Subject ID":"-",
"Sample ID":"CRC017",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"64","Height(cm)":"169","Weight(kg)":"77","RAW_FILE_NAME":"CRC017"}
},
{
"Subject ID":"-",
"Sample ID":"CRC018",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"53","Height(cm)":"160","Weight(kg)":"44","RAW_FILE_NAME":"CRC018"}
},
{
"Subject ID":"-",
"Sample ID":"CRC019",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"71","Height(cm)":"166","Weight(kg)":"57","RAW_FILE_NAME":"CRC019"}
},
{
"Subject ID":"-",
"Sample ID":"CRC020",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"54","Height(cm)":"159","Weight(kg)":"53","RAW_FILE_NAME":"CRC020"}
},
{
"Subject ID":"-",
"Sample ID":"CRC021",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"75","Height(cm)":"174","Weight(kg)":"59","RAW_FILE_NAME":"CRC021"}
},
{
"Subject ID":"-",
"Sample ID":"CRC022",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"38","Height(cm)":"169","Weight(kg)":"54","RAW_FILE_NAME":"CRC022"}
},
{
"Subject ID":"-",
"Sample ID":"CRC023",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"67","Height(cm)":"160","Weight(kg)":"64","RAW_FILE_NAME":"CRC023"}
},
{
"Subject ID":"-",
"Sample ID":"CRC024",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"33","Height(cm)":"170","Weight(kg)":"60","RAW_FILE_NAME":"CRC024"}
},
{
"Subject ID":"-",
"Sample ID":"CRC025",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"70","Height(cm)":"169","Weight(kg)":"60","RAW_FILE_NAME":"CRC025"}
},
{
"Subject ID":"-",
"Sample ID":"CRC026",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"70","Height(cm)":"170","Weight(kg)":"68","RAW_FILE_NAME":"CRC026"}
},
{
"Subject ID":"-",
"Sample ID":"CRC027",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"74","Height(cm)":"162","Weight(kg)":"77","RAW_FILE_NAME":"CRC027"}
},
{
"Subject ID":"-",
"Sample ID":"CRC028",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"81","Height(cm)":"168","Weight(kg)":"45","RAW_FILE_NAME":"CRC028"}
},
{
"Subject ID":"-",
"Sample ID":"CRC029",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"77","Height(cm)":"174","Weight(kg)":"56","RAW_FILE_NAME":"CRC029"}
},
{
"Subject ID":"-",
"Sample ID":"CRC030",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"80","Height(cm)":"157","Weight(kg)":"71","RAW_FILE_NAME":"CRC030"}
},
{
"Subject ID":"-",
"Sample ID":"CRC031",
"Factors":{"Group type":"Colorectal cancer","Sex":"Female"},
"Additional sample data":{"Age(years)":"76","Height(cm)":"177","Weight(kg)":"61","RAW_FILE_NAME":"CRC031"}
},
{
"Subject ID":"-",
"Sample ID":"CRC032",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"67","Height(cm)":"157","Weight(kg)":"48","RAW_FILE_NAME":"CRC032"}
},
{
"Subject ID":"-",
"Sample ID":"CRC033",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"84","Height(cm)":"156","Weight(kg)":"79","RAW_FILE_NAME":"CRC033"}
},
{
"Subject ID":"-",
"Sample ID":"CRC034",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"71","Height(cm)":"169","Weight(kg)":"55","RAW_FILE_NAME":"CRC034"}
},
{
"Subject ID":"-",
"Sample ID":"CRC035",
"Factors":{"Group type":"Colorectal cancer","Sex":"Male"},
"Additional sample data":{"Age(years)":"77","Height(cm)":"163","Weight(kg)":"44","RAW_FILE_NAME":"CRC035"}
},
{
"Subject ID":"-",
"Sample ID":"CRA001",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"52","Height(cm)":"162","Weight(kg)":"68","RAW_FILE_NAME":"CRA001"}
},
{
"Subject ID":"-",
"Sample ID":"CRA002",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"53","Height(cm)":"177","Weight(kg)":"52","RAW_FILE_NAME":"CRA002"}
},
{
"Subject ID":"-",
"Sample ID":"CRA003",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"53","Height(cm)":"176","Weight(kg)":"50","RAW_FILE_NAME":"CRA003"}
},
{
"Subject ID":"-",
"Sample ID":"CRA004",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"72","Height(cm)":"158","Weight(kg)":"58","RAW_FILE_NAME":"CRA004"}
},
{
"Subject ID":"-",
"Sample ID":"CRA005",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"60","Height(cm)":"174","Weight(kg)":"57","RAW_FILE_NAME":"CRA005"}
},
{
"Subject ID":"-",
"Sample ID":"CRA006",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"61","Height(cm)":"156","Weight(kg)":"66","RAW_FILE_NAME":"CRA006"}
},
{
"Subject ID":"-",
"Sample ID":"CRA007",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"63","Height(cm)":"170","Weight(kg)":"46","RAW_FILE_NAME":"CRA007"}
},
{
"Subject ID":"-",
"Sample ID":"CRA008",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"86","Height(cm)":"161","Weight(kg)":"51","RAW_FILE_NAME":"CRA008"}
},
{
"Subject ID":"-",
"Sample ID":"CRA009",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"65","Height(cm)":"169","Weight(kg)":"46","RAW_FILE_NAME":"CRA009"}
},
{
"Subject ID":"-",
"Sample ID":"CRA010",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"66","Height(cm)":"159","Weight(kg)":"64","RAW_FILE_NAME":"CRA010"}
},
{
"Subject ID":"-",
"Sample ID":"CRA011",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"70","Height(cm)":"170","Weight(kg)":"59","RAW_FILE_NAME":"CRA011"}
},
{
"Subject ID":"-",
"Sample ID":"CRA012",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"72","Height(cm)":"166","Weight(kg)":"43","RAW_FILE_NAME":"CRA012"}
},
{
"Subject ID":"-",
"Sample ID":"CRA013",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"64","Height(cm)":"161","Weight(kg)":"58","RAW_FILE_NAME":"CRA013"}
},
{
"Subject ID":"-",
"Sample ID":"CRA014",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"81","Height(cm)":"164","Weight(kg)":"65","RAW_FILE_NAME":"CRA014"}
},
{
"Subject ID":"-",
"Sample ID":"CRA015",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"83","Height(cm)":"156","Weight(kg)":"57","RAW_FILE_NAME":"CRA015"}
},
{
"Subject ID":"-",
"Sample ID":"CRA016",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"60","Height(cm)":"158","Weight(kg)":"74","RAW_FILE_NAME":"CRA016"}
},
{
"Subject ID":"-",
"Sample ID":"CRA017",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"63","Height(cm)":"172","Weight(kg)":"56","RAW_FILE_NAME":"CRA017"}
},
{
"Subject ID":"-",
"Sample ID":"CRA018",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"43","Height(cm)":"175","Weight(kg)":"61","RAW_FILE_NAME":"CRA018"}
},
{
"Subject ID":"-",
"Sample ID":"CRA019",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"52","Height(cm)":"156","Weight(kg)":"59","RAW_FILE_NAME":"CRA019"}
},
{
"Subject ID":"-",
"Sample ID":"CRA020",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"52","Height(cm)":"168","Weight(kg)":"67","RAW_FILE_NAME":"CRA020"}
},
{
"Subject ID":"-",
"Sample ID":"CRA021",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"57","Height(cm)":"165","Weight(kg)":"52","RAW_FILE_NAME":"CRA021"}
},
{
"Subject ID":"-",
"Sample ID":"CRA022",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"60","Height(cm)":"157","Weight(kg)":"53","RAW_FILE_NAME":"CRA022"}
},
{
"Subject ID":"-",
"Sample ID":"CRA023",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"64","Height(cm)":"167","Weight(kg)":"72","RAW_FILE_NAME":"CRA023"}
},
{
"Subject ID":"-",
"Sample ID":"CRA024",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"59","Height(cm)":"176","Weight(kg)":"59","RAW_FILE_NAME":"CRA024"}
},
{
"Subject ID":"-",
"Sample ID":"CRA025",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"67","Height(cm)":"168","Weight(kg)":"47","RAW_FILE_NAME":"CRA025"}
},
{
"Subject ID":"-",
"Sample ID":"CRA026",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"61","Height(cm)":"161","Weight(kg)":"46","RAW_FILE_NAME":"CRA026"}
},
{
"Subject ID":"-",
"Sample ID":"CRA027",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"71","Height(cm)":"155","Weight(kg)":"60","RAW_FILE_NAME":"CRA027"}
},
{
"Subject ID":"-",
"Sample ID":"CRA028",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"45","Height(cm)":"169","Weight(kg)":"61","RAW_FILE_NAME":"CRA028"}
},
{
"Subject ID":"-",
"Sample ID":"CRA029",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"49","Height(cm)":"177","Weight(kg)":"52","RAW_FILE_NAME":"CRA029"}
},
{
"Subject ID":"-",
"Sample ID":"CRA030",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"79","Height(cm)":"175","Weight(kg)":"52","RAW_FILE_NAME":"CRA030"}
},
{
"Subject ID":"-",
"Sample ID":"CRA031",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"48","Height(cm)":"162","Weight(kg)":"66","RAW_FILE_NAME":"CRA031"}
},
{
"Subject ID":"-",
"Sample ID":"CRA032",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"67","Height(cm)":"162","Weight(kg)":"70","RAW_FILE_NAME":"CRA032"}
},
{
"Subject ID":"-",
"Sample ID":"CRA033",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"75","Height(cm)":"169","Weight(kg)":"58","RAW_FILE_NAME":"CRA033"}
},
{
"Subject ID":"-",
"Sample ID":"CRA034",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"53","Height(cm)":"167","Weight(kg)":"67","RAW_FILE_NAME":"CRA034"}
},
{
"Subject ID":"-",
"Sample ID":"CRA035",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"59","Height(cm)":"171","Weight(kg)":"42","RAW_FILE_NAME":"CRA035"}
},
{
"Subject ID":"-",
"Sample ID":"CRA036",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Female"},
"Additional sample data":{"Age(years)":"47","Height(cm)":"170","Weight(kg)":"66","RAW_FILE_NAME":"CRA036"}
},
{
"Subject ID":"-",
"Sample ID":"CRA037",
"Factors":{"Group type":"Colorectal adenoma","Sex":"Male"},
"Additional sample data":{"Age(years)":"70","Height(cm)":"169","Weight(kg)":"66","RAW_FILE_NAME":"CRA037"}
},
{
"Subject ID":"-",
"Sample ID":"HC001",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"20","Height(cm)":"172","Weight(kg)":"66","RAW_FILE_NAME":"HC001"}
},
{
"Subject ID":"-",
"Sample ID":"HC002",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"20","Height(cm)":"174","Weight(kg)":"71","RAW_FILE_NAME":"HC002"}
},
{
"Subject ID":"-",
"Sample ID":"HC003",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"20","Height(cm)":"170","Weight(kg)":"50","RAW_FILE_NAME":"HC003"}
},
{
"Subject ID":"-",
"Sample ID":"HC004",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"20","Height(cm)":"167","Weight(kg)":"57","RAW_FILE_NAME":"HC004"}
},
{
"Subject ID":"-",
"Sample ID":"HC005",
"Factors":{"Group type":"Heathy control","Sex":"Male"},
"Additional sample data":{"Age(years)":"20","Height(cm)":"173","Weight(kg)":"47","RAW_FILE_NAME":"HC005"}
},
{
"Subject ID":"-",
"Sample ID":"HC006",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"19","Height(cm)":"155","Weight(kg)":"79","RAW_FILE_NAME":"HC006"}
},
{
"Subject ID":"-",
"Sample ID":"HC007",
"Factors":{"Group type":"Heathy control","Sex":"Male"},
"Additional sample data":{"Age(years)":"19","Height(cm)":"173","Weight(kg)":"64","RAW_FILE_NAME":"HC007"}
},
{
"Subject ID":"-",
"Sample ID":"HC008",
"Factors":{"Group type":"Heathy control","Sex":"Male"},
"Additional sample data":{"Age(years)":"19","Height(cm)":"169","Weight(kg)":"52","RAW_FILE_NAME":"HC008"}
},
{
"Subject ID":"-",
"Sample ID":"HC009",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"19","Height(cm)":"165","Weight(kg)":"60","RAW_FILE_NAME":"HC009"}
},
{
"Subject ID":"-",
"Sample ID":"HC010",
"Factors":{"Group type":"Heathy control","Sex":"Male"},
"Additional sample data":{"Age(years)":"19","Height(cm)":"172","Weight(kg)":"51","RAW_FILE_NAME":"HC010"}
},
{
"Subject ID":"-",
"Sample ID":"HC011",
"Factors":{"Group type":"Heathy control","Sex":"Male"},
"Additional sample data":{"Age(years)":"20","Height(cm)":"176","Weight(kg)":"51","RAW_FILE_NAME":"HC011"}
},
{
"Subject ID":"-",
"Sample ID":"HC012",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"19","Height(cm)":"169","Weight(kg)":"49","RAW_FILE_NAME":"HC012"}
},
{
"Subject ID":"-",
"Sample ID":"HC013",
"Factors":{"Group type":"Heathy control","Sex":"Male"},
"Additional sample data":{"Age(years)":"19","Height(cm)":"172","Weight(kg)":"43","RAW_FILE_NAME":"HC013"}
},
{
"Subject ID":"-",
"Sample ID":"HC014",
"Factors":{"Group type":"Heathy control","Sex":"Male"},
"Additional sample data":{"Age(years)":"19","Height(cm)":"160","Weight(kg)":"41","RAW_FILE_NAME":"HC014"}
},
{
"Subject ID":"-",
"Sample ID":"HC015",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"27","Height(cm)":"164","Weight(kg)":"55","RAW_FILE_NAME":"HC015"}
},
{
"Subject ID":"-",
"Sample ID":"HC016",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"35","Height(cm)":"168","Weight(kg)":"61","RAW_FILE_NAME":"HC016"}
},
{
"Subject ID":"-",
"Sample ID":"HC017",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"36","Height(cm)":"163","Weight(kg)":"60","RAW_FILE_NAME":"HC017"}
},
{
"Subject ID":"-",
"Sample ID":"HC018",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"42","Height(cm)":"161","Weight(kg)":"53","RAW_FILE_NAME":"HC018"}
},
{
"Subject ID":"-",
"Sample ID":"HC019",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"61","Height(cm)":"174","Weight(kg)":"74","RAW_FILE_NAME":"HC019"}
},
{
"Subject ID":"-",
"Sample ID":"HC020",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"61","Height(cm)":"158","Weight(kg)":"66","RAW_FILE_NAME":"HC020"}
},
{
"Subject ID":"-",
"Sample ID":"HC021",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"74","Height(cm)":"169","Weight(kg)":"49","RAW_FILE_NAME":"HC021"}
},
{
"Subject ID":"-",
"Sample ID":"HC022",
"Factors":{"Group type":"Heathy control","Sex":"Male"},
"Additional sample data":{"Age(years)":"75","Height(cm)":"167","Weight(kg)":"54","RAW_FILE_NAME":"HC022"}
},
{
"Subject ID":"-",
"Sample ID":"HC023",
"Factors":{"Group type":"Heathy control","Sex":"Male"},
"Additional sample data":{"Age(years)":"65","Height(cm)":"167","Weight(kg)":"68","RAW_FILE_NAME":"HC023"}
},
{
"Subject ID":"-",
"Sample ID":"HC024",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"35","Height(cm)":"174","Weight(kg)":"60","RAW_FILE_NAME":"HC024"}
},
{
"Subject ID":"-",
"Sample ID":"HC025",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"29","Height(cm)":"170","Weight(kg)":"55","RAW_FILE_NAME":"HC025"}
},
{
"Subject ID":"-",
"Sample ID":"HC026",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"40","Height(cm)":"162","Weight(kg)":"46","RAW_FILE_NAME":"HC026"}
},
{
"Subject ID":"-",
"Sample ID":"HC027",
"Factors":{"Group type":"Heathy control","Sex":"Female"},
"Additional sample data":{"Age(years)":"31","Height(cm)":"160","Weight(kg)":"56","RAW_FILE_NAME":"HC027"}
},
{
"Subject ID":"-",
"Sample ID":"HC028",
"Factors":{"Group type":"Heathy control","Sex":"Male"},
"Additional sample data":{"Age(years)":"34","Height(cm)":"168","Weight(kg)":"53","RAW_FILE_NAME":"HC028"}
},
{
"Subject ID":"-",
"Sample ID":"HC029",
"Factors":{"Group type":"Heathy control","Sex":"Male"},
"Additional sample data":{"Age(years)":"47","Height(cm)":"170","Weight(kg)":"62","RAW_FILE_NAME":"HC029"}
},
{
"Subject ID":"-",
"Sample ID":"HC030",
"Factors":{"Group type":"Heathy control","Sex":"Male"},
"Additional sample data":{"Age(years)":"61","Height(cm)":"167","Weight(kg)":"58","RAW_FILE_NAME":"HC030"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"We prospectively collected fecal samples from patients who underwent colonoscopy and histopathological examination at the Department of Gastroenterology, Affiliated Tianyou Hospital, Wuhan University of Science and Technology, from January 2017 to December 2017. We divided the subjects into three groups: patients with colorectal adenocarcinoma (n=35) were classified into the colorectal cancer (CRC) group, patients with colorectal adenoma (n=37) were classified into the adenoma (CRA) group, and recruited patients without colorectal pathology (n=30) were recorded as the healthy control (HC) group. Participants who had taken antibiotics or microecological drugs within two months prior to enrollment were excluded, as were subjects with bowel infections, gastrointestinal symptoms, hypertension, heart disease, diabetes, or a history of colonoscopy, adjuvant radiotherapy, or surgical treatment prior to sampling. The study was approved by the hospital ethics committee, and all subjects provided informed consent. CRC patients were followed up, and their survival data were collected during the follow-up period.","SAMPLE_TYPE":"Feces"},

"TREATMENT":{"TREATMENT_SUMMARY":"we conducted targeted metabolomic sequencing on fecal samples from 35 CRC patients, 37 colorectal adenoma patients (CRA), and 30 healthy controls (HC) to identify metabolite biomarkers."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"The fecal samples were stored at -80°C until required and then thawed on ice prior to extraction. 400 µL of methanol was added to 20 mg of each sample, and each sample was blended in a blender for 3 minutes. The blended samples were then centrifuged at 12,000 rpm for 10 minutes at 4°C. The supernatant from each sample was collected and subjected to a second centrifugation at 12,000 rpm for 3 minutes at 4°C. The supernatant obtained after the second centrifugation was extracted for liquid chromatography tandem mass spectrometry (LC-MS/MS) analysis. The data acquisition instrumentation system primarily consisted of ultra-high liquid chromatography (UPLC) and tandem mass spectrometry (MS/MS)."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"ExionLC AD","COLUMN_NAME":"Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)","SOLVENT_A":"100% water; 0.1% formic acid","SOLVENT_B":"100% acetonitrile; 0.1% formic acid","FLOW_GRADIENT":"95:5 V/V at 0 min, 10:90 V/V at 11.0 min, 10:90 V/V at 12.0 min, 95:5 V/V at 12.1 min, 95:5 V/V at 14.0 min","FLOW_RATE":"0.4 mL/min","COLUMN_TEMPERATURE":"40 °C"},

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

"MS":{"INSTRUMENT_NAME":"SCIEX QTRAP 6500+","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Negative ionization mode was used for the analysis, with an electrospray ionization (ESI) temperature of 500°C and a mass spectrometry voltage of 5500 V. Gas pressure of ion source I (GS I) was set at 55 psi, and gas pressure of ion source II (GS II) was set at 60 psi. Collision-activated dissociation (CAD) parameter was set to high, and curtain gas (CUR) pressure was set at 25 psi. The declustering potential (DP) and collision energy (CE) were optimized according to the sample type. Data processing Comments: After obtaining the metabolic spectrum data of different samples, peak area integration is performed on all metabolic peaks, and integration correction is performed on the same metabolite in different samples. Software/procedures used for feature assignments: The software used for feature assignments is Analyst 1.6.3. The built-in targeted metabolite database MWDB (Metware database) is used for qualitative identification, based on the retention time (RT), precursor/product ion information, and second-level spectral data. Multiple reaction monitoring (MRM) mode of the triple quadrupole mass spectrometer is used for quantitative analysis. The MRM mode filters out interfering ions by selecting precursor ions and a characteristic product ion through the triple quadrupole mass spectrometer, providing more accurate and reproducible results."},

"MS_METABOLITE_DATA":{
"Units":"Peak area",

"Data":[{"Metabolite":"Glycine","CRC001":"1223400","CRC002":"1203900","CRC003":"1321200","CRC004":"640570","CRC005":"1817400","CRC006":"379000","CRC007":"1009400","CRC008":"348380","CRC009":"559720","CRC010":"650200","CRC011":"303750","CRC012":"5450000","CRC013":"2602300","CRC014":"1402400","CRC015":"277070","CRC016":"448170","CRC017":"2126800","CRC018":"1116600","CRC019":"1675700","CRC020":"2258200","CRC021":"779070","CRC022":"1278400","CRC023":"2725100","CRC024":"826080","CRC025":"633590","CRC026":"843700","CRC027":"1310100","CRC028":"1615800","CRC029":"293010","CRC030":"492250","CRC031":"1818900","CRC032":"1436000","CRC033":"1266200","CRC034":"409250","CRC035":"554380","CRA001":"597080","CRA002":"3287300","CRA003":"2258500","CRA004":"678930","CRA005":"6314900","CRA006":"1651100","CRA007":"1648500","CRA008":"237180","CRA009":"1657000","CRA010":"536200","CRA011":"4659600","CRA012":"852040","CRA013":"676510","CRA014":"387360","CRA015":"2401400","CRA016":"1353300","CRA017":"42001","CRA018":"2662400","CRA019":"1102100","CRA020":"3862600","CRA021":"3800400","CRA022":"1842000","CRA023":"2336500","CRA024":"661500","CRA025":"233890","CRA026":"3281200","CRA027":"2236900","CRA028":"161160","CRA029":"721490","CRA030":"2996700","CRA031":"3279500","CRA032":"367610","CRA033":"2786400","CRA034":"1901000","CRA035":"3879500","CRA036":"2026600","CRA037":"415580","HC001":"438160","HC002":"3339100","HC003":"183150","HC004":"1739600","HC005":"1327900","HC006":"1187300","HC007":"823900","HC008":"687510","HC009":"446950","HC010":"789690","HC011":"1078400","HC012":"827120","HC013":"2521300","HC014":"898440","HC015":"2744800","HC016":"859900","HC017":"2212700","HC018":"3346500","HC019":"270510","HC020":"359090","HC021":"1011200","HC022":"6531400","HC023":"1293400","HC024":"1461100","HC025":"1459800","HC026":"6506200","HC027":"1121800","HC028":"2315200","HC029":"142250","HC030":"375710"},{"Metabolite":"L-Glutamic 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Glycine","Molecular Weight (Da)":"173.105","cpdID":"-","Pubchem CID":"99463","CAS":"24003-67-6","ChEBI":"64390","Metlin":"5669","keggmap":"--"},{"Metabolite":"L-Saccharopine","Molecular Weight (Da)":"276.132","cpdID":"C00449","Pubchem CID":"160556","CAS":"997-68-2","ChEBI":"16927","Metlin":"383","keggmap":"ko00310,ko01100,ko01230"},{"Metabolite":"N-Phenylacetylglycine","Molecular Weight (Da)":"193.074","cpdID":"C05598","Pubchem CID":"68144","CAS":"500-98-1","ChEBI":"27480","Metlin":"4237","keggmap":"ko00360"},{"Metabolite":"N-(2-Methylbenzoyl)glycine","Molecular Weight (Da)":"193.073898","cpdID":"-","Pubchem CID":"91637","CAS":"42013-20-7","ChEBI":"68455","Metlin":"-","keggmap":"--"},{"Metabolite":"3-(pyrazol-1-yl) -L-alanine","Molecular Weight (Da)":"155.06946","cpdID":"C01162","Pubchem CID":"151491","CAS":"2734-48-7","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"4-Methylhippuric Acid","Molecular Weight (Da)":"193.073894","cpdID":"-","Pubchem 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(Da)":"246.10045","cpdID":"-","Pubchem CID":"700653","CAS":"1218-34-4","ChEBI":"74640","Metlin":"-","keggmap":"--"},{"Metabolite":"3-(2-Naphthyl)-L-alanine","Molecular Weight (Da)":"215.0946287","cpdID":"-","Pubchem CID":"185915","CAS":"58438-03-2","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"3-Methylaspartate","Molecular Weight (Da)":"147.0531578","cpdID":"C03618","Pubchem CID":"852","CAS":"6667-60-3","ChEBI":"-","Metlin":"-","keggmap":"ko00630,ko01100,ko01200"},{"Metabolite":"DL-O-tyrosine","Molecular Weight (Da)":"181.19","cpdID":"-","Pubchem CID":"91482","CAS":"2370-61-8","ChEBI":"91038","Metlin":"-","keggmap":"--"},{"Metabolite":"N-Myristoylglycine","Molecular Weight (Da)":"285.42","cpdID":"-","Pubchem CID":"72348","CAS":"14246-55-0","ChEBI":"87142","Metlin":"-","keggmap":"--"},{"Metabolite":"Daidzein","Molecular Weight (Da)":"254.057909","cpdID":"C10208","Pubchem 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CID":"65083","CAS":"1571-72-8","ChEBI":"-","Metlin":"-","keggmap":"ko01100"},{"Metabolite":"4-chloro-3-sulfonylaminobenzoic acid","Molecular Weight (Da)":"234.970604","cpdID":"-","Pubchem CID":"14568","CAS":"1205-30-7","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"AG-183","Molecular Weight (Da)":"268.23","cpdID":"-","Pubchem CID":"5328807","CAS":"122520-90-5","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"Terephthalic Acid","Molecular Weight (Da)":"166.027","cpdID":"C06337","Pubchem CID":"7489","CAS":"100-21-0","ChEBI":"15702","Metlin":"6676","keggmap":"ko01100"},{"Metabolite":"2,5-Dihydroxy Benzoic Acid","Molecular Weight (Da)":"154.027","cpdID":"C00628","Pubchem CID":"3469","CAS":"490-79-9","ChEBI":"17189","Metlin":"618","keggmap":"ko00350,ko01100"},{"Metabolite":"4-Hydroxyphenylacetic acid","Molecular Weight (Da)":"152.047","cpdID":"C00642","Pubchem CID":"127","CAS":"156-38-7","ChEBI":"18101","Metlin":"130","keggmap":"ko00350,ko00360,ko01100"},{"Metabolite":"Enterodiol","Molecular Weight (Da)":"302.152","cpdID":"C18166","Pubchem CID":"115089","CAS":"80226-00-2","ChEBI":"544560","Metlin":"-","keggmap":"--"},{"Metabolite":"4-Hydroxy-3-methoxybenzaldehyde","Molecular Weight (Da)":"152.047","cpdID":"C00755","Pubchem CID":"1183","CAS":"121-33-5","ChEBI":"18346","Metlin":"-","keggmap":"ko01100"},{"Metabolite":"2-(Formylamino)Benzoic Acid","Molecular Weight (Da)":"165.043","cpdID":"C05653","Pubchem CID":"101399","CAS":"3342-77-6","ChEBI":"36575","Metlin":"-","keggmap":"ko00380,ko01100"},{"Metabolite":"DL-3,4-Dihydroxyphenyl glycol","Molecular Weight (Da)":"170.0579088","cpdID":"C05576","Pubchem CID":"5307","CAS":"28822-73-3","ChEBI":"1387","Metlin":"5307","keggmap":"ko00350,ko01100"},{"Metabolite":"2-Methylbenzoic acid","Molecular Weight (Da)":"136.0524295","cpdID":"C07215","Pubchem CID":"6632","CAS":"118-90-1","ChEBI":"36632","Metlin":"-","keggmap":"ko01100"},{"Metabolite":"2-(4-Hydroxyphenyl)ethanol","Molecular Weight (Da)":"138.0680796","cpdID":"C06044","Pubchem CID":"7044","CAS":"501-94-0","ChEBI":"1879","Metlin":"7044","keggmap":"ko00350,ko01100"},{"Metabolite":"2,5-Dihydroxybenzaldehyde","Molecular Weight (Da)":"138.0316941","cpdID":"C05585","Pubchem CID":"70949","CAS":"1194-98-5","ChEBI":"28508","Metlin":"-","keggmap":"ko00350,ko01100"},{"Metabolite":"4-Hydroxybenzyl alcohol","Molecular Weight (Da)":"124.0524","cpdID":"C17467","Pubchem CID":"125","CAS":"623-05-2","ChEBI":"67410","Metlin":"-","keggmap":"--"},{"Metabolite":"Propylparaben","Molecular Weight (Da)":"180.0786","cpdID":"-","Pubchem CID":"7175","CAS":"94-13-3","ChEBI":"32063","Metlin":"-","keggmap":"--"},{"Metabolite":"Methylparaben","Molecular Weight (Da)":"152.0473","cpdID":"-","Pubchem CID":"7456","CAS":"99-76-3","ChEBI":"31835","Metlin":"-","keggmap":"--"},{"Metabolite":"Indole-3-Ethanol","Molecular Weight (Da)":"161.084064","cpdID":"C00955","Pubchem CID":"10685","CAS":"526-55-6","ChEBI":"17890","Metlin":"6932","keggmap":"ko00380"},{"Metabolite":"2',4'-Dihydroxyacetophenone","Molecular Weight (Da)":"152.0473441","cpdID":"C03663","Pubchem CID":"6990","CAS":"89-84-9","ChEBI":"18414","Metlin":"-","keggmap":"--"},{"Metabolite":"Phenylacetic Acid","Molecular Weight (Da)":"136.0524295","cpdID":"C07086","Pubchem CID":"999","CAS":"103-82-2","ChEBI":"30745","Metlin":"129","keggmap":"ko00360,ko01100"},{"Metabolite":"4-Acetoxyphenol","Molecular Weight (Da)":"152.0473441","cpdID":"C13636","Pubchem CID":"96009","CAS":"3233-32-7","ChEBI":"-","Metlin":"-","keggmap":"ko01100"},{"Metabolite":"Multifidol","Molecular Weight (Da)":"210.08919","cpdID":"C10709","Pubchem CID":"12892","CAS":"125074-06-8","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"2-Acetylresorcinol","Molecular Weight (Da)":"168.04224","cpdID":"C21895","Pubchem CID":"68073","CAS":"480-66-0","ChEBI":"75457","Metlin":"-","keggmap":"--"},{"Metabolite":"3-Sulfocatechol","Molecular Weight (Da)":"189.99357","cpdID":"C06336","Pubchem CID":"440983","CAS":"35857-70-6","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"2-(4-hydroxyphenyl) propionate","Molecular Weight (Da)":"166.062995","cpdID":"-","Pubchem CID":"102526","CAS":"938-96-5","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"Salicyluric acid","Molecular Weight (Da)":"195.0531578","cpdID":"C07588","Pubchem CID":"10253","CAS":"487-54-7","ChEBI":"9008","Metlin":"617","keggmap":"--"},{"Metabolite":"Acetanilide","Molecular Weight (Da)":"135.0684104","cpdID":"C07565","Pubchem CID":"904","CAS":"103-84-4","ChEBI":"28884","Metlin":"6107","keggmap":"--"},{"Metabolite":"N-Acetyl-5-aminosalicylic acid","Molecular Weight (Da)":"195.053159","cpdID":"-","Pubchem CID":"65512","CAS":"51-59-2","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"Gemfibrozil","Molecular Weight (Da)":"250.1568946","cpdID":"C07020","Pubchem CID":"3463","CAS":"25812-30-0","ChEBI":"5296","Metlin":"-","keggmap":"ko05207"},{"Metabolite":"3-(2-Hydroxyphenyl)propanoic acid","Molecular Weight (Da)":"166.062995","cpdID":"-","Pubchem CID":"873","CAS":"495-78-3","ChEBI":"16104","Metlin":"-","keggmap":"--"},{"Metabolite":"4-hydroxyisophthalic acid","Molecular Weight (Da)":"182.021525","cpdID":"C21168","Pubchem CID":"12490","CAS":"636-46-4","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"3-Hydroxy-4-methoxybenzoic acid","Molecular Weight (Da)":"168.04226","cpdID":"-","Pubchem CID":"12575","CAS":"645-08-9","ChEBI":"63798","Metlin":"-","keggmap":"--"},{"Metabolite":"3-Methoxysalicylic Acid","Molecular Weight (Da)":"168.04226","cpdID":"-","Pubchem CID":"70140","CAS":"877-22-5","ChEBI":"68496","Metlin":"-","keggmap":"--"},{"Metabolite":"4,4'-Dihydroxybenzophenone","Molecular Weight (Da)":"214.062995","cpdID":"C14220","Pubchem CID":"69150","CAS":"611-99-4","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"Dihydrodaidzein","Molecular Weight (Da)":"256.25","cpdID":"-","Pubchem CID":"176907","CAS":"17238-05-0","ChEBI":"75842","Metlin":"-","keggmap":"--"},{"Metabolite":"2,6-Di-tert-butyl-4-(hydroxymethyl)phenol","Molecular Weight (Da)":"236.17818","cpdID":"-","Pubchem CID":"6929","CAS":"88-26-6","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"(S)-2-Amino-3-(7-chloro-1H-indol-3-yl)propionic acid","Molecular Weight (Da)":"238.67","cpdID":"-","Pubchem CID":"3081936","CAS":"73945-46-7","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"2-Methyl-5-nitroimidazole-1-ethanol","Molecular Weight (Da)":"171.064392","cpdID":"C07203","Pubchem 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Acid","Molecular Weight (Da)":"449.314","cpdID":"-","Pubchem CID":"12310288","CAS":"64480-66-6","ChEBI":"89929","Metlin":"5676","keggmap":"--"},{"Metabolite":"Glycochenodeoxycholic Acid","Molecular Weight (Da)":"449.314","cpdID":"C05466","Pubchem CID":"22833540","CAS":"640-79-9","ChEBI":"-","Metlin":"5610","keggmap":"ko00120,ko04976,ko04979"},{"Metabolite":"Chenodeoxycholic Acid","Molecular Weight (Da)":"392.293","cpdID":"C02528","Pubchem CID":"10133","CAS":"474-25-9","ChEBI":"16755","Metlin":"207","keggmap":"ko00120,ko01100,ko04976"},{"Metabolite":"Allocholic acid","Molecular Weight (Da)":"376.2977","cpdID":"-","Pubchem CID":"94228","CAS":"2276-93-9","ChEBI":"81308","Metlin":"5491","keggmap":"--"},{"Metabolite":"alpha-Muricholic acid","Molecular Weight (Da)":"408.2876","cpdID":"-","Pubchem CID":"5283852","CAS":"2393-58-0","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"7-ketolithocholic acid","Molecular Weight (Da)":"390.277","cpdID":"-","Pubchem 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(Da)":"210.073","cpdID":"-","Pubchem CID":"5459879","CAS":"-","ChEBI":"130460","Metlin":"3344","keggmap":"--"},{"Metabolite":"D-Ribono-1,4-lactone","Molecular Weight (Da)":"148.03718","cpdID":"-","Pubchem CID":"111064","CAS":"-","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"L-lyxose","Molecular Weight (Da)":"150.13","cpdID":"-","Pubchem CID":"644176","CAS":"1949-78-6","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"L-Iditol","Molecular Weight (Da)":"182.07904","cpdID":"-","Pubchem CID":"5460044","CAS":"488-45-9","ChEBI":"18202","Metlin":"-","keggmap":"--"},{"Metabolite":"(2R)-Glycerol-O-ß-D-galactopyranoside","Molecular Weight (Da)":"254.23","cpdID":"-","Pubchem CID":"16048618","CAS":"16232-91-0","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"N-Acetylglucosamine 1-Phosphate","Molecular Weight (Da)":"301.0562676","cpdID":"C04256","Pubchem CID":"440272","CAS":"6866-69-9","ChEBI":"7125","Metlin":"6194","keggmap":"--"},{"Metabolite":"D-Glucarate","Molecular Weight (Da)":"210.0375673","cpdID":"C00818","Pubchem CID":"33037","CAS":"87-73-0","ChEBI":"16002","Metlin":"5633","keggmap":"ko00053,ko01100"},{"Metabolite":"L-Erythrulose","Molecular Weight (Da)":"120.0422587","cpdID":"C02045","Pubchem CID":"5460032","CAS":"533-50-6","ChEBI":"27913","Metlin":"-","keggmap":"--"},{"Metabolite":"D-Mannose 6-phosphate","Molecular Weight (Da)":"260.029722","cpdID":"C00275","Pubchem CID":"65127","CAS":"3672-15-9","ChEBI":"-","Metlin":"-","keggmap":"ko00051,ko00520,ko01100,ko01240,ko04142"},{"Metabolite":"Mucic Acid","Molecular Weight (Da)":"210.0375673","cpdID":"C00879","Pubchem CID":"3037582","CAS":"526-99-8","ChEBI":"30852","Metlin":"5612","keggmap":"ko00053,ko01100"},{"Metabolite":"Sorbitol 6-phosphate","Molecular Weight (Da)":"262.0454","cpdID":"C01096","Pubchem CID":"152306","CAS":"20479-58-7","ChEBI":"743019","Metlin":"-","keggmap":"ko00051,ko01100"},{"Metabolite":"D-Glucose 1,6-bisphosphate","Molecular Weight (Da)":"339.99605","cpdID":"C01231","Pubchem CID":"5459969","CAS":"10139-18-1","ChEBI":"18148","Metlin":"-","keggmap":"ko00500,ko01100"},{"Metabolite":"Isomaltotriose","Molecular Weight (Da)":"504.4","cpdID":"-","Pubchem CID":"439668","CAS":"3371-50-4","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"dextrin","Molecular Weight (Da)":"504.4","cpdID":"-","Pubchem CID":"62698","CAS":"9004-53-9","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"D-(+)-talose","Molecular Weight (Da)":"180.16","cpdID":"-","Pubchem CID":"99459","CAS":"2595-98-4","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"D-Allose","Molecular Weight (Da)":"180.16","cpdID":"-","Pubchem CID":"439507","CAS":"2595-97-3","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"L-Gulose","Molecular Weight (Da)":"180.16","cpdID":"-","Pubchem CID":"80127","CAS":"6027-89-0","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"Allantoin","Molecular Weight (Da)":"158.04399","cpdID":"C01551","Pubchem 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(Da)":"174.01644","cpdID":"C00417","Pubchem CID":"643757","CAS":"585-84-2","ChEBI":"32805","Metlin":"5130","keggmap":"ko00020,ko00630,ko01100,ko01210"},{"Metabolite":"Pyruvic Acid","Molecular Weight (Da)":"88.01605","cpdID":"C00022","Pubchem CID":"1060","CAS":"127-17-3","ChEBI":"-","Metlin":"-","keggmap":"ko00010,ko00020,ko00030,ko00040,ko00053,ko00250,ko00260,ko00270,ko00290,ko00330,ko00350,ko00360,ko00430,ko00440,ko00620,ko00630,ko00650,ko00730,ko00760,ko00770,ko00900,ko01100,ko01200,ko01210,ko01230,ko01240,ko04066,ko04152,ko04911,ko04922,ko04930,ko04931,ko05230,ko05415"},{"Metabolite":"2-Aminoethanesulfonic Acid","Molecular Weight (Da)":"125.01466","cpdID":"C00245","Pubchem CID":"1123","CAS":"107-35-7","ChEBI":"15891","Metlin":"31","keggmap":"ko00120,ko00430,ko00920,ko01100,ko02010,ko04080"},{"Metabolite":"Methylsuccinic acid","Molecular Weight (Da)":"132.04226","cpdID":"C08645","Pubchem 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Acid","Molecular Weight (Da)":"159.12593","cpdID":"-","Pubchem CID":"69522","CAS":"644-90-6","ChEBI":"75145","Metlin":"5923","keggmap":"--"},{"Metabolite":"Glutaric Acid","Molecular Weight (Da)":"132.04226","cpdID":"C00489","Pubchem CID":"743","CAS":"110-94-1","ChEBI":"17859","Metlin":"3254","keggmap":"ko00071,ko00310,ko01100"},{"Metabolite":"L-Lactic Acid","Molecular Weight (Da)":"90.0317","cpdID":"C00186","Pubchem CID":"107689","CAS":"79-33-4","ChEBI":"422","Metlin":"5205","keggmap":"ko00010,ko00051,ko00620,ko00640,ko01100,ko04024,ko04066,ko04922,ko05230"},{"Metabolite":"Pyrrole-2-Carboxylic Acid","Molecular Weight (Da)":"111.03203","cpdID":"C05942","Pubchem CID":"12473","CAS":"634-97-9","ChEBI":"36751","Metlin":"3787","keggmap":"ko00330"},{"Metabolite":"Subericacid","Molecular Weight (Da)":"174.08921","cpdID":"C08278","Pubchem CID":"10457","CAS":"505-48-6","ChEBI":"9300","Metlin":"4243","keggmap":"--"},{"Metabolite":"3-(3-Hydroxyphenyl)propanoic acid","Molecular Weight (Da)":"166.063","cpdID":"C11457","Pubchem CID":"91","CAS":"621-54-5","ChEBI":"1427","Metlin":"5364","keggmap":"ko00360,ko01100"},{"Metabolite":"Ethylmalonic acid","Molecular Weight (Da)":"132.04226","cpdID":"-","Pubchem CID":"11756","CAS":"601-75-2","ChEBI":"741548","Metlin":"4180","keggmap":"--"},{"Metabolite":"Mevalonate","Molecular Weight (Da)":"148.07356","cpdID":"C00418","Pubchem CID":"449","CAS":"150-97-0","ChEBI":"25351","Metlin":"127","keggmap":"ko00900,ko01100,ko04216"},{"Metabolite":"5-Hydroxyhexanoic Acid","Molecular Weight (Da)":"132.07865","cpdID":"-","Pubchem CID":"170748","CAS":"185956-02-9","ChEBI":"131434","Metlin":"5510","keggmap":"--"},{"Metabolite":"2-Oxoadipic acid","Molecular Weight (Da)":"160.03718","cpdID":"C00322","Pubchem CID":"71","CAS":"3184-35-8","ChEBI":"15753","Metlin":"5234","keggmap":"ko00310,ko00380,ko01100,ko01210,ko01230,ko01240"},{"Metabolite":"Dl-3,4-Dihydroxymandelic Acid","Molecular Weight (Da)":"184.037","cpdID":"C05580","Pubchem CID":"85782","CAS":"775-01-9","ChEBI":"27637","Metlin":"696","keggmap":"ko00350,ko01100"},{"Metabolite":"Valeric Acid","Molecular Weight (Da)":"102.06808","cpdID":"C00803","Pubchem CID":"7991","CAS":"109-52-4","ChEBI":"17418","Metlin":"110","keggmap":"--"},{"Metabolite":"Oxaloacetic acid","Molecular Weight (Da)":"132.07","cpdID":"C00036","Pubchem CID":"970","CAS":"328-42-7","ChEBI":"30744","Metlin":"123","keggmap":"ko00010,ko00020,ko00250,ko00620,ko00630,ko01100,ko01200,ko01210,ko01230,ko01240,ko04922,ko04964,ko05230"},{"Metabolite":"2,4-Hexadienoic acid","Molecular Weight (Da)":"112.05243","cpdID":"-","Pubchem CID":"643460","CAS":"110-44-1","ChEBI":"38358","Metlin":"-","keggmap":"--"},{"Metabolite":"Methanesulfonic acid","Molecular Weight (Da)":"95.98812","cpdID":"C11145","Pubchem CID":"6395","CAS":"75-75-2","ChEBI":"-","Metlin":"-","keggmap":"ko00920,ko01100"},{"Metabolite":"4-Hydroxycyclohexylcarboxylic acid","Molecular Weight (Da)":"144.07865","cpdID":"-","Pubchem 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CID":"10931","CAS":"541-47-9","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"2-Hydroxy-3-Methylbutanoic Acid","Molecular Weight (Da)":"118.063","cpdID":"-","Pubchem CID":"99823","CAS":"4026-18-0","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"Isobutyric acid","Molecular Weight (Da)":"88.05243","cpdID":"-","Pubchem CID":"6590","CAS":"79-31-2","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"1-Hydroxy-2-Naphthoate","Molecular Weight (Da)":"188.0473","cpdID":"C03203","Pubchem CID":"6844","CAS":"86-48-6","ChEBI":"-","Metlin":"-","keggmap":"ko01100"},{"Metabolite":"Uric acid","Molecular Weight (Da)":"168.028","cpdID":"C00366","Pubchem CID":"1175","CAS":"69-93-2","ChEBI":"17775","Metlin":"88","keggmap":"ko00230,ko01100,ko04976"},{"Metabolite":"Ritalinic acid","Molecular Weight (Da)":"219.1259288","cpdID":"-","Pubchem CID":"86863","CAS":"19395-41-6","ChEBI":"83481","Metlin":"-","keggmap":"--"},{"Metabolite":"SDMA","Molecular Weight (Da)":"202.25","cpdID":"-","Pubchem CID":"169148","CAS":"30344-00-4","ChEBI":"25682","Metlin":"6891","keggmap":"--"},{"Metabolite":"Tricarballylic acid","Molecular Weight (Da)":"176.03209","cpdID":"-","Pubchem CID":"14925","CAS":"99-14-9","ChEBI":"45969","Metlin":"-","keggmap":"--"},{"Metabolite":"Isethionic acid","Molecular Weight (Da)":"125.99868","cpdID":"C05123","Pubchem CID":"7866","CAS":"1562-00-1","ChEBI":"1157","Metlin":"6987","keggmap":"ko00430,ko01100"},{"Metabolite":"2,6-Dimethoxybenzoic acid","Molecular Weight (Da)":"182.05791","cpdID":"-","Pubchem CID":"15109","CAS":"1466-76-8","ChEBI":"545935","Metlin":"-","keggmap":"--"},{"Metabolite":"(R)-3-Hydroxybutanoic acid","Molecular Weight (Da)":"104.047345","cpdID":"-","Pubchem CID":"92135","CAS":"625-72-9","ChEBI":"17066","Metlin":"-","keggmap":"--"},{"Metabolite":"p-Hydroxymandelic acid","Molecular Weight (Da)":"168.04226","cpdID":"-","Pubchem CID":"328","CAS":"1198-84-1","ChEBI":"16388","Metlin":"5785","keggmap":"--"},{"Metabolite":"2,6-Dihydroxybenzoic acid","Molecular Weight (Da)":"154.02661","cpdID":"-","Pubchem CID":"9338","CAS":"303-07-1","ChEBI":"68465","Metlin":"-","keggmap":"--"},{"Metabolite":"D-Malic acid","Molecular Weight (Da)":"133.0147","cpdID":"C00497","Pubchem CID":"92824","CAS":"636-61-3","ChEBI":"30796","Metlin":"-","keggmap":"ko00650,ko01100"},{"Metabolite":"Sulfoacetic acid","Molecular Weight (Da)":"140.12","cpdID":"-","Pubchem CID":"31257","CAS":"123-43-3","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"Morpholine ethanesulfonic acid","Molecular Weight (Da)":"195.24","cpdID":"-","Pubchem CID":"78165","CAS":"4432-31-9","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"4-toluenesulfonic acid","Molecular Weight (Da)":"172.2","cpdID":"-","Pubchem CID":"6101","CAS":"104-15-4","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"3,5-Dichlorosalicylic acid","Molecular Weight (Da)":"207.01","cpdID":"-","Pubchem CID":"9445","CAS":"320-72-9","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"3-Amino-5-hydroxybenzoic acid","Molecular Weight (Da)":"153.042594","cpdID":"C12107","Pubchem CID":"127115","CAS":"76045-71-1","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"Homovanillic Acid sulfate (sodium salt)","Molecular Weight (Da)":"262.24","cpdID":"-","Pubchem CID":"29981063","CAS":"38339-06-9","ChEBI":"88405","Metlin":"-","keggmap":"--"},{"Metabolite":"a-Hydroxyglutaric Acid (sodium salt)","Molecular Weight (Da)":"148.11","cpdID":"-","Pubchem CID":"218623","CAS":"40951-21-1","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"2,2-Dimethylglutaric acid","Molecular Weight (Da)":"160.17","cpdID":"-","Pubchem CID":"12681","CAS":"681-57-2","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"2-Hydroxybutyric acid","Molecular Weight (Da)":"104.1","cpdID":"-","Pubchem CID":"11266","CAS":"600-15-7","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"2-Methyllactic acid","Molecular Weight (Da)":"104.1","cpdID":"-","Pubchem CID":"11671","CAS":"594-61-6","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"Citramalic Acid","Molecular Weight (Da)":"148.1","cpdID":"C00815","Pubchem CID":"1081","CAS":"597-44-4","ChEBI":"15584","Metlin":"5415","keggmap":"--"},{"Metabolite":"2-Hydroxy-4-methylvaleric acid","Molecular Weight (Da)":"132.079","cpdID":"-","Pubchem CID":"92779","CAS":"498-36-2","ChEBI":"59783","Metlin":"5635","keggmap":"--"},{"Metabolite":"3-Hydroxy-3-Methyl Butyric Acid","Molecular Weight (Da)":"118.063","cpdID":"-","Pubchem CID":"69362","CAS":"625-08-1","ChEBI":"37084","Metlin":"5722","keggmap":"--"},{"Metabolite":"Caffeic Acid","Molecular Weight (Da)":"180.042","cpdID":"C01481","Pubchem CID":"1549111","CAS":"331-39-5","ChEBI":"16433","Metlin":"-","keggmap":"--"},{"Metabolite":"4-Hydroxy-3-methoxyphenylacetic acid","Molecular Weight (Da)":"182.058","cpdID":"C05582","Pubchem CID":"1738","CAS":"306-08-1","ChEBI":"545959","Metlin":"971","keggmap":"ko00350,ko01100,ko04728"},{"Metabolite":"Hydrocinnamic Acid","Molecular Weight (Da)":"150.068","cpdID":"C05629","Pubchem CID":"107","CAS":"501-52-0","ChEBI":"28631","Metlin":"4153","keggmap":"ko00360,ko01100"},{"Metabolite":"Mandelic Acid","Molecular Weight (Da)":"152.047","cpdID":"C01984","Pubchem CID":"439616","CAS":"90-64-2","ChEBI":"32800","Metlin":"5671","keggmap":"--"},{"Metabolite":"DL-3-Phenyllactic acid(Pla)","Molecular Weight (Da)":"166.063","cpdID":"C01479","Pubchem CID":"3848","CAS":"828-01-3","ChEBI":"25998","Metlin":"5745","keggmap":"--"},{"Metabolite":"Sebacate","Molecular Weight (Da)":"202.121","cpdID":"C08277","Pubchem CID":"5192","CAS":"111-20-6","ChEBI":"41865","Metlin":"4240","keggmap":"--"},{"Metabolite":"4-Methoxycinnamic Acid","Molecular Weight (Da)":"178.0629942","cpdID":"-","Pubchem CID":"699414","CAS":"830-09-1","ChEBI":"260249","Metlin":"6453","keggmap":"--"},{"Metabolite":"Pimelic acid","Molecular Weight (Da)":"160.0735589","cpdID":"C02656","Pubchem CID":"385","CAS":"111-16-0","ChEBI":"30531","Metlin":"3280","keggmap":"ko00780,ko01100,ko01240"},{"Metabolite":"Indoleacrylic acid","Molecular Weight (Da)":"187.0633285","cpdID":"-","Pubchem CID":"5702","CAS":"1204-06-4","ChEBI":"90333","Metlin":"5702","keggmap":"--"},{"Metabolite":"Cyclamic acid","Molecular Weight (Da)":"179.0616","cpdID":"C02824","Pubchem CID":"7533","CAS":"100-88-9","ChEBI":"15964","Metlin":"-","keggmap":"--"},{"Metabolite":"Carbamoyl phosphate","Molecular Weight (Da)":"140.9827088","cpdID":"C00169","Pubchem CID":"278","CAS":"590-55-6","ChEBI":"17672","Metlin":"6002","keggmap":"ko00220,ko00230,ko00240,ko00250,ko00910,ko01100,ko01200,ko01230,ko01240"},{"Metabolite":"Ethylsalicylate","Molecular Weight (Da)":"166.0629942","cpdID":"-","Pubchem CID":"8365","CAS":"118-61-6","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"3-Hydroxyphenylacetic acid","Molecular Weight (Da)":"152.0473441","cpdID":"C05593","Pubchem CID":"12122","CAS":"621-37-4","ChEBI":"17445","Metlin":"5429","keggmap":"ko00350,ko00360,ko01100"},{"Metabolite":"2-Hydroxyglutaric acid","Molecular Weight (Da)":"148.0371734","cpdID":"-","Pubchem CID":"439939","CAS":"13095-48-2","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"2-ethyl-2-hydroxybutyric acid","Molecular Weight (Da)":"132.078645","cpdID":"-","Pubchem CID":"77199","CAS":"3639-21-2","ChEBI":"-","Metlin":"6411","keggmap":"--"},{"Metabolite":"Mevalonate 5-phosphate","Molecular Weight (Da)":"228.03934","cpdID":"-","Pubchem CID":"439400","CAS":"73566-35-5","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"2-amino-4-oxovaleric acid","Molecular Weight (Da)":"131.05823","cpdID":"C03341","Pubchem CID":"6184","CAS":"4439-83-2","ChEBI":"-","Metlin":"-","keggmap":"ko00472,ko01100"},{"Metabolite":"L-2-amino-6-oximelic acid","Molecular Weight (Da)":"189.0637","cpdID":"C03871","Pubchem CID":"194695","CAS":"75650-93-0","ChEBI":"-","Metlin":"-","keggmap":"ko01100,ko01230"},{"Metabolite":"2-Hydroxyphenylacetic acid","Molecular Weight (Da)":"152.0473441","cpdID":"C05852","Pubchem CID":"11970","CAS":"614-75-5","ChEBI":"28478","Metlin":"5639","keggmap":"ko00360,ko01100"},{"Metabolite":"4-Hydroxy-3-methylbenzoic acid","Molecular Weight (Da)":"152.0473441","cpdID":"-","Pubchem CID":"68138","CAS":"499-76-3","ChEBI":"85239","Metlin":"-","keggmap":"--"},{"Metabolite":"3,3-Dimethylglutaric acid","Molecular Weight (Da)":"160.17","cpdID":"-","Pubchem CID":"20984","CAS":"4839-46-7","ChEBI":"68502","Metlin":"6683","keggmap":"--"},{"Metabolite":"2,3-Dihydroxybenzoic acid","Molecular Weight (Da)":"154.0266087","cpdID":"C00196","Pubchem CID":"19","CAS":"303-38-8","ChEBI":"18026","Metlin":"5386","keggmap":"--"},{"Metabolite":"L-Leucic acid","Molecular Weight (Da)":"132.0786442","cpdID":"-","Pubchem CID":"83697","CAS":"13748-90-8","ChEBI":"44510","Metlin":"5714","keggmap":"--"},{"Metabolite":"2-Phenylpropionic acid","Molecular Weight (Da)":"150.06808","cpdID":"-","Pubchem CID":"446626","CAS":"7782-26-5","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"(R)-(-)-Mandelic acid","Molecular Weight (Da)":"152.047345","cpdID":"-","Pubchem CID":"11914","CAS":"611-71-2","ChEBI":"17656","Metlin":"-","keggmap":"--"},{"Metabolite":"2-Hydroxyhexanoic acid","Molecular Weight (Da)":"132.078645","cpdID":"-","Pubchem CID":"99824","CAS":"6064-63-7","ChEBI":"86542","Metlin":"6332","keggmap":"--"},{"Metabolite":"3-(4-Hydroxyphenyl)-1-propanol","Molecular Weight (Da)":"152.08373","cpdID":"-","Pubchem CID":"82452","CAS":"10210-17-0","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"Dimethylmalonic acid","Molecular Weight (Da)":"132.04226","cpdID":"-","Pubchem CID":"11686","CAS":"595-46-0","ChEBI":"111517","Metlin":"6425","keggmap":"--"},{"Metabolite":"Octadecanedioic acid","Molecular Weight (Da)":"314.24571","cpdID":"-","Pubchem CID":"70095","CAS":"871-70-5","ChEBI":"133086","Metlin":"5748","keggmap":"--"},{"Metabolite":"Isocitric acid","Molecular Weight (Da)":"192.027002","cpdID":"C00311","Pubchem CID":"1198","CAS":"320-77-4","ChEBI":"30887","Metlin":"3328","keggmap":"ko00020,ko00630,ko01100,ko01200,ko01210,ko01230,ko01240,ko04922,ko05230"},{"Metabolite":"Ferulic acid","Molecular Weight (Da)":"194.057909","cpdID":"C01494","Pubchem CID":"445858","CAS":"537-98-4","ChEBI":"17620","Metlin":"4156","keggmap":"ko01100"},{"Metabolite":"CMPentylF","Molecular Weight (Da)":"268.13576","cpdID":"C19107","Pubchem CID":"194501","CAS":"73248-95-0","ChEBI":"-","Metlin":"-","keggmap":"--"},{"Metabolite":"3-Hydroxypyruvic acid","Molecular Weight (Da)":"104.01096","cpdID":"-","Pubchem CID":"964","CAS":"1113-60-6","ChEBI":"30841","Metlin":"482","keggmap":"--"},{"Metabolite":"3,5-Dihydroxybenzoic acid","Molecular Weight (Da)":"154.02661","cpdID":"-","Pubchem 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}