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CHEBI:229839 - tyrosocholic acid

ChEBI IDCHEBI:229839
ChEBI Nametyrosocholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H49NO7
Net Charge0
Average Mass571.755
Monoisotopic Mass571.35090
SMILESCC(CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)
InChIKeyUTTBUMIEHWNKLK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
tyrosocholic acid (CHEBI:229839) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
3-(4-hydroxyphenyl)-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propanoic acid
Manual XrefsDatabases
HMDB0242377HMDB