{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002481","ANALYSIS_ID":"AN004051","VERSION":"1","CREATED_ON":"February 17, 2023, 12:51 pm"},

"PROJECT":{"PROJECT_TITLE":"Urolithin A (UroA) acts at CYP1A1/1B1 substrates leading to enhanced aryl hydrocarbon receptor (AHR) activity in vivo","PROJECT_SUMMARY":"Many AHR ligands are CYP1A1/1B1 substrates, which can result in the rapid clearance within the intestinal tract and other tissues, limiting both the level and duration of AHR activation. This leads to the hypothesis that there are dietary constituents capable of inhibiting CYP1A1/1B1 increasing the half-live of potent AHR ligands. To test this hypothesis, we examined the ability of urolithin A (UroA) to act at CYP1A1/1B1 substrates leading to enhanced AHR activity in vivo.","INSTITUTE":"Pennsylvania State University","LAST_NAME":"FANGCONG","FIRST_NAME":"DONG","ADDRESS":"309 Life Sciences Building, State college, PA, 16802, USA","EMAIL":"fxd93@psu.edu","PHONE":"8146990203"},

"STUDY":{"STUDY_TITLE":"Urolithin A (UroA) acts at CYP1A1/1B1 substrates leading to enhanced aryl hydrocarbon receptor (AHR) activity in vivo","STUDY_SUMMARY":"Many AHR ligands are CYP1A1/1B1 substrates, which can result in the rapid clearance within the intestinal tract and other tissues, limiting both the level and duration of AHR activation. This leads to the hypothesis that there are dietary constituents capable of inhibiting CYP1A1/1B1 increasing the half-live of potent AHR ligands. To test this hypothesis, we examined the ability of urolithin A (UroA) to act at CYP1A1/1B1 substrates leading to enhanced AHR activity in vivo.","INSTITUTE":"Pennsylvania State University","LAST_NAME":"DONG","FIRST_NAME":"FANGCONG","ADDRESS":"309 Life Sciences Building, State college, PA, 16802, USA","EMAIL":"fxd93@psu.edu","PHONE":"8146990203"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"1_UroA_0_1",
"Factors":{"Time (min)":"0"},
"Additional sample data":{"RAW_FILE_NAME":"1_UroA_0_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"1_UroA_0_2",
"Factors":{"Time (min)":"0"},
"Additional sample data":{"RAW_FILE_NAME":"1_UroA_0_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"1_UroA_0_3",
"Factors":{"Time (min)":"0"},
"Additional sample data":{"RAW_FILE_NAME":"1_UroA_0_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"1_UroA_10_1",
"Factors":{"Time (min)":"10"},
"Additional sample data":{"RAW_FILE_NAME":"1_UroA_10_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"1_UroA_10_2",
"Factors":{"Time (min)":"10"},
"Additional sample data":{"RAW_FILE_NAME":"1_UroA_10_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"1_UroA_10_3",
"Factors":{"Time (min)":"10"},
"Additional sample data":{"RAW_FILE_NAME":"1_UroA_10_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"1_UroA_20_1",
"Factors":{"Time (min)":"20"},
"Additional sample data":{"RAW_FILE_NAME":"1_UroA_20_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"1_UroA_20_2",
"Factors":{"Time (min)":"20"},
"Additional sample data":{"RAW_FILE_NAME":"1_UroA_20_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"1_UroA_20_3",
"Factors":{"Time (min)":"20"},
"Additional sample data":{"RAW_FILE_NAME":"1_UroA_20_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"1_UroA_40_1",
"Factors":{"Time (min)":"40"},
"Additional sample data":{"RAW_FILE_NAME":"1_UroA_40_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"1_UroA_40_2",
"Factors":{"Time (min)":"40"},
"Additional sample data":{"RAW_FILE_NAME":"1_UroA_40_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"1_UroA_40_3",
"Factors":{"Time (min)":"40"},
"Additional sample data":{"RAW_FILE_NAME":"1_UroA_40_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2_luciferin CEE_0_1",
"Factors":{"Time (min)":"0"},
"Additional sample data":{"RAW_FILE_NAME":"2_luciferin CEE_0_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2_luciferin CEE_0_2",
"Factors":{"Time (min)":"0"},
"Additional sample data":{"RAW_FILE_NAME":"2_luciferin CEE_0_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2_luciferin CEE_0_3",
"Factors":{"Time (min)":"0"},
"Additional sample data":{"RAW_FILE_NAME":"2_luciferin CEE_0_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2_luciferin CEE_90_1",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"2_luciferin CEE_90_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2_luciferin CEE_90_2",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"2_luciferin CEE_90_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2_luciferin CEE_90_3",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"2_luciferin CEE_90_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2_luciferin CEE_ICZ_90_1",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"2_luciferin CEE_ICZ_90_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2_luciferin CEE_ICZ_90_2",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"2_luciferin CEE_ICZ_90_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2_luciferin CEE_ICZ_90_3",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"2_luciferin CEE_ICZ_90_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2_luciferin CEE_without NADPH_90_1",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"2_luciferin CEE_without NADPH_90_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2_luciferin CEE_without NADPH_90_2",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"2_luciferin CEE_without NADPH_90_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"2_luciferin CEE_without NADPH_90_3",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"2_luciferin CEE_without NADPH_90_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3_ICZ_0_1",
"Factors":{"Time (min)":"0"},
"Additional sample data":{"RAW_FILE_NAME":"3_ICZ_0_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3_ICZ_0_2",
"Factors":{"Time (min)":"0"},
"Additional sample data":{"RAW_FILE_NAME":"3_ICZ_0_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3_ICZ_0_3",
"Factors":{"Time (min)":"0"},
"Additional sample data":{"RAW_FILE_NAME":"3_ICZ_0_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3_ICZ_120_1",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"3_ICZ_120_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3_ICZ_120_2",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"3_ICZ_120_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3_ICZ_120_3",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"3_ICZ_120_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3_ICZ_UroA_120_1",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"3_ICZ_UroA_120_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3_ICZ_UroA_120_2",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"3_ICZ_UroA_120_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3_ICZ_UroA_120_3",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"3_ICZ_UroA_120_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3_ICZ_UroA_without NADPH_120_1",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"3_ICZ_UroA_without NADPH_120_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3_ICZ_UroA_without NADPH_120_2",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"3_ICZ_UroA_without NADPH_120_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"3_ICZ_UroA_without NADPH_120_3",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"3_ICZ_UroA_without NADPH_120_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"4_UroA_0_1",
"Factors":{"Time (min)":"0"},
"Additional sample data":{"RAW_FILE_NAME":"4_UroA_0_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"4_UroA_0_2",
"Factors":{"Time (min)":"0"},
"Additional sample data":{"RAW_FILE_NAME":"4_UroA_0_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"4_UroA_0_3",
"Factors":{"Time (min)":"0"},
"Additional sample data":{"RAW_FILE_NAME":"4_UroA_0_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"4_UroA_90_1",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"4_UroA_90_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"4_UroA_90_2",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"4_UroA_90_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"4_UroA_90_3",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"4_UroA_90_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"4_UroA_ICZ_90_1",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"4_UroA_ICZ_90_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"4_UroA_ICZ_90_2",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"4_UroA_ICZ_90_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"4_UroA_ICZ_90_3",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"4_UroA_ICZ_90_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"4_UroA_ICZ_without NADPH_90_1",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"4_UroA_ICZ_without NADPH_90_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"4_UroA_ICZ_without NADPH_90_2",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"4_UroA_ICZ_without NADPH_90_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"4_UroA_ICZ_without NADPH_90_3",
"Factors":{"Time (min)":"90"},
"Additional sample data":{"RAW_FILE_NAME":"4_UroA_ICZ_without NADPH_90_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"5_Purified diet_1",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"5_Purified diet_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"5_Purified diet_2",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"5_Purified diet_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"5_Purified diet_3",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"5_Purified diet_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"5_Purified diet_UroA_1",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"5_Purified diet_UroA_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"5_Purified diet_UroA_2",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"5_Purified diet_UroA_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"5_Purified diet_UroA_3",
"Factors":{"Time (min)":"120"},
"Additional sample data":{"RAW_FILE_NAME":"5_Purified diet_UroA_3.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"40 µg microsomes isolated from Hepa 1 cells treated with 5 nM TCDD for 24 h, or lung microsomes (100 µg) from mice on the semi-purified diet, were incubated with various compounds and incubation times as indicated. The reactions were carried out at 37°C in an incubator in the presence of NADPH regeneration system and terminated by addition of 800 µL ice cold 100% methanol (v/v) containing 1 µM chlorpropamide as internal standard.","SAMPLE_TYPE":"Hepa 1 cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"Then mixtures were kept in -20°C for 30 mins followed by centrifugation at 12,000 × g for 20 min at 4°C. The supernatants were dried in a under vacuum and reconstituted in 60 μL 50% methanol (v/v). After centrifugation, supernatants were transferred to autosampler vials for LC-MS/MS analysis."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"40 µg microsomes isolated from Hepa 1 cells treated with 5 nM TCDD for 24 h, or lung microsomes (100 µg) from mice on the semi-purified diet, were incubated with various compounds and incubation times as indicated. The reactions were carried out at 37°C in an incubator in the presence of NADPH regeneration system and terminated by addition of 800 µL ice cold 100% methanol (v/v) containing 1 µM chlorpropamide as internal standard. Then mixtures were kept in -20°C for 30 mins followed by centrifugation at 12,000 × g for 20 min at 4°C. The supernatants were dried in a under vacuum and reconstituted in 60 μL 50% methanol (v/v). After centrifugation, supernatants were transferred to autosampler vials for LC-MS/MS analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Shimadzu 20AD","COLUMN_NAME":"BEH C18 column (2.1 × 100 mm × 1.7 µm particle size)","SOLVENT_A":"100% wate; 0.1% formic acid","SOLVENT_B":"100% acetonitrile; 0.1% formic acid","FLOW_GRADIENT":"The initial condition were 97% A and 3 % B, increasing to 45% B at 10 min, 75% B at 12 min where it was held at 75% B until 17.5 min before returning to the initial conditions.","FLOW_RATE":"0.25 mL/min","COLUMN_TEMPERATURE":"55"},

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

"MS":{"INSTRUMENT_NAME":"ABI Sciex 5600 TripleTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"The capillary voltage was set at 5.5 kV in positive ion mode with a declustering potential of 80 V. The mass spectrometer was operated with a 100 ms TOF scan from 50 to 500 m/z, and 16 MS/MS product ion scans (100 ms) per duty cycle using a collision energy of 50 V with a 20 V spread."},

"MS_METABOLITE_DATA":{
"Units":"1",

"Data":[{"Metabolite":"UroA","1_UroA_0_1":"na","1_UroA_0_2":"na","1_UroA_0_3":"na","1_UroA_10_1":"na","1_UroA_10_2":"na","1_UroA_10_3":"na","1_UroA_20_1":"na","1_UroA_20_2":"na","1_UroA_20_3":"na","1_UroA_40_1":"na","1_UroA_40_2":"na","1_UroA_40_3":"na","2_luciferin CEE_0_1":"na","2_luciferin CEE_0_2":"na","2_luciferin CEE_0_3":"na","2_luciferin CEE_90_1":"na","2_luciferin CEE_90_2":"na","2_luciferin CEE_90_3":"na","2_luciferin CEE_ICZ_90_1":"na","2_luciferin CEE_ICZ_90_2":"na","2_luciferin CEE_ICZ_90_3":"na","2_luciferin CEE_without NADPH_90_1":"na","2_luciferin CEE_without NADPH_90_2":"na","2_luciferin CEE_without NADPH_90_3":"na","3_ICZ_0_1":"na","3_ICZ_0_2":"na","3_ICZ_0_3":"na","3_ICZ_120_1":"na","3_ICZ_120_2":"na","3_ICZ_120_3":"na","3_ICZ_UroA_120_1":"na","3_ICZ_UroA_120_2":"na","3_ICZ_UroA_120_3":"na","3_ICZ_UroA_without NADPH_120_1":"na","3_ICZ_UroA_without NADPH_120_2":"na","3_ICZ_UroA_without NADPH_120_3":"na","4_UroA_0_1":"0.158083","4_UroA_0_2":"0.178372","4_UroA_0_3":"0.183419","4_UroA_90_1":"0.037646","4_UroA_90_2":"0.039954","4_UroA_90_3":"0.040886","4_UroA_ICZ_90_1":"0.136355","4_UroA_ICZ_90_2":"0.154577","4_UroA_ICZ_90_3":"0.147173","4_UroA_ICZ_without NADPH_90_1":"0.174648","4_UroA_ICZ_without NADPH_90_2":"0.168737","4_UroA_ICZ_without NADPH_90_3":"0.167822","5_Purified diet_1":"na","5_Purified diet_2":"na","5_Purified diet_3":"na","5_Purified diet_UroA_1":"na","5_Purified diet_UroA_2":"na","5_Purified diet_UroA_3":"na"},{"Metabolite":"UroC","1_UroA_0_1":"0.000101","1_UroA_0_2":"0.000126","1_UroA_0_3":"0.000157","1_UroA_10_1":"0.000408","1_UroA_10_2":"0.000479","1_UroA_10_3":"0.000567","1_UroA_20_1":"0.0008","1_UroA_20_2":"0.000386","1_UroA_20_3":"0.000791","1_UroA_40_1":"0.001141","1_UroA_40_2":"0.001242","1_UroA_40_3":"0.001239","2_luciferin CEE_0_1":"na","2_luciferin CEE_0_2":"na","2_luciferin CEE_0_3":"na","2_luciferin CEE_90_1":"na","2_luciferin CEE_90_2":"na","2_luciferin CEE_90_3":"na","2_luciferin CEE_ICZ_90_1":"na","2_luciferin CEE_ICZ_90_2":"na","2_luciferin CEE_ICZ_90_3":"na","2_luciferin CEE_without NADPH_90_1":"na","2_luciferin CEE_without NADPH_90_2":"na","2_luciferin CEE_without NADPH_90_3":"na","3_ICZ_0_1":"na","3_ICZ_0_2":"na","3_ICZ_0_3":"na","3_ICZ_120_1":"na","3_ICZ_120_2":"na","3_ICZ_120_3":"na","3_ICZ_UroA_120_1":"na","3_ICZ_UroA_120_2":"na","3_ICZ_UroA_120_3":"na","3_ICZ_UroA_without NADPH_120_1":"na","3_ICZ_UroA_without NADPH_120_2":"na","3_ICZ_UroA_without NADPH_120_3":"na","4_UroA_0_1":"0","4_UroA_0_2":"0","4_UroA_0_3":"0","4_UroA_90_1":"0.007407","4_UroA_90_2":"0.008378","4_UroA_90_3":"0.008824","4_UroA_ICZ_90_1":"0.006565","4_UroA_ICZ_90_2":"0.00435","4_UroA_ICZ_90_3":"0.00455","4_UroA_ICZ_without NADPH_90_1":"0","4_UroA_ICZ_without NADPH_90_2":"0","4_UroA_ICZ_without NADPH_90_3":"0","5_Purified diet_1":"104.4","5_Purified diet_2":"126.2","5_Purified diet_3":"115.4","5_Purified 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