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CHEBI:166725 - 9(11),(5beta)-Cholenic acid-3alpha-ol-12-one

ChEBI IDCHEBI:166725
ChEBI Name9(11),(5beta)-Cholenic acid-3alpha-ol-12-one
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O4
Net Charge0
Average Mass388.548
Monoisotopic Mass388.26136
SMILES[H][C@]12CC[C@]3([H])C(=CC(=O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H36O4/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/h13-19,25H,4-12H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,23+,24-/m1/s1
InChIKeyRMEZJKHOZLUOHB-OZEXFWQTSA-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)
9(11),(5beta)-Cholenic acid-3alpha-ol-12-one (CHEBI:166725) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5R,8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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