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CHEBI:173163 - 1alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:173163
ChEBI Name1alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O4
Net Charge0
Average Mass390.564
Monoisotopic Mass390.27701
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)[C@@H](O)CC(=O)C2
InChIInChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23-,24+/m1/s1
InChIKeyCXKBELIUTOXJMR-ZVTQFMQASA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) feces (BTO:0000440) MetaboLights (MTBLS2721)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
1alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid (CHEBI:173163) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(1S,5R,8S,9S,10S,13R,14S,17R)-1-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010258LIPID MAPS
4447099ChemSpider