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CHEBI:166704 - 2beta,7alpha,12alpha-Trihydroxy-3-oxo-5beta-cholan-24-oic acid

ChEBI IDCHEBI:166704
ChEBI Name2beta,7alpha,12alpha-Trihydroxy-3-oxo-5beta-cholan-24-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O6
Net Charge0
Average Mass422.562
Monoisotopic Mass422.26684
SMILES[H][C@@]12CC(=O)[C@@H](O)C[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H38O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-16,18-20,22,26-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,18-,19+,20+,22+,23+,24-/m1/s1
InChIKeyORAGCKFNLGDCMP-NKFQCJGASA-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)
2beta,7alpha,12alpha-Trihydroxy-3-oxo-5beta-cholan-24-oic acid (CHEBI:166704) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(2S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-2,7,12-trihydroxy-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
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