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CHEBI:178714 - 3alpha-Hydroxy-12-oxo-5beta-chol-8(14)-en-24-oic Acid

ChEBI IDCHEBI:178714
ChEBI Name3alpha-Hydroxy-12-oxo-5beta-chol-8(14)-en-24-oic Acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O4
Net Charge0
Average Mass388.548
Monoisotopic Mass388.26136
SMILES[H][C@]12CCC3=C4CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)C(=O)C[C@]3([H])[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/h14-16,18,20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,23+,24-/m1/s1
InChIKeyJFJYKYKVWBHRMG-LZDUVPLWSA-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)
3alpha-Hydroxy-12-oxo-5beta-chol-8(14)-en-24-oic Acid (CHEBI:178714) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5R,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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