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

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ChEBI Name 2beta,7alpha,12alpha-Trihydroxy-3-oxo-5beta-cholan-24-oic acid
ChEBI ID CHEBI:166704
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H38O6
Net Charge 0
Average Mass 422.562
Monoisotopic Mass 422.26684
InChI InChI=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
InChIKey ORAGCKFNLGDCMP-NKFQCJGASA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(CC(=O)[C@@H](O)C4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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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4447241 ChemSpider
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