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CHEBI:230878 - Monoketocholic acid

ChEBI IDCHEBI:230878
ChEBI NameMonoketocholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O6
Net Charge0
Average Mass422.562
Monoisotopic Mass422.26684
SMILESCC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CC(=O)C4(C)C3CC(O)C12C
InChIInChI=1S/C24H38O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-18,20,22,25-26,28H,4-11H2,1-3H3,(H,29,30)
InChIKeyIYFKRBTYSDKSEH-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Monoketocholic acid (CHEBI:230878) is a bile acid (CHEBI:3098)
IUPAC Name 
4-(3,7,12-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
Manual XrefsDatabases
HMDB0254862HMDB