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CHEBI:178712 - 3alpha-Hydroxy-12-oxo-5beta-chol-6-en-24-oic Acid

ChEBI IDCHEBI:178712
ChEBI Name3alpha-Hydroxy-12-oxo-5beta-chol-6-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O4
Net Charge0
Average Mass388.548
Monoisotopic Mass388.26136
SMILES[H][C@@]12C=C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC(=O)[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
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/h5-6,14-20,25H,4,7-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1
InChIKeyMYDNFMZKMBDQPF-VPUMZWJWSA-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-6-en-24-oic Acid (CHEBI:178712) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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