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CHEBI:166700 - 12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acid

ChEBI IDCHEBI:166700
ChEBI Name12beta-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@]([H])(C[C@@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21-,23+,24-/m1/s1
InChIKeyWMUMZOAFCDOTRW-RXTDITKTSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acid (CHEBI:166700) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5R,8R,9S,10S,12R,13R,14S,17R)-12-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
136096ChemSpider
LMST04010157LIPID MAPS
Registry NumbersSources
CAS:136892-43-8ChemIDplus