CHEBI:166711 - 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic acid
ChEBI ID CHEBI:166711
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(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-21,25-26,29H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21-,23-,24-/m1/s1
InChIKey LZWRAFYETDCSJK-RWRBFAGBSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@@H](O)C3=O)(C[C@H](O)CC4)[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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic acid (CHEBI:166711) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4447115 ChemSpider
LMST04010274 LIPID MAPS
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