cholic acid
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Identity
cholic acid
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID: 221493
Cholic acid is a bile acid that is 5beta-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a mouse metabolite and a human metabolite. It is a C24-steroid, a trihydroxy-5beta-cholanic acid, a bile acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid. It is a conjugate acid of a cholate.
2D Structure
Properties
C24H40O5
Molecular Formula
408.60
Molecular Weight
g/mol
408.2876
Exact Mass
Da
3.6
XLogP
Drug-like (Lipinski: < 5)
98
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
5
H-Bond Acceptors
637
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
cholic acid81-25-4Cholalic acidColalinCholalinCholbamCholsaeurecholicacidNSC-6135kolbamorphacol3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acidCholic acid, 5beta-3,7,12-Trihydroxycholanic acid
Data from PubChem (NCBI)
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