3beta,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid
Basic information
- CAS
10322-18-6- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
BHQCQFFYRZLCQQ-NSYKHXCCSA-N- Molecular formula
- C24H40O5
- Average molar mass
- 408.6 g/mol
- Monoisotopic mass
- 408.28757437
Overview
3b,7b,12a-Trihydroxy-5b-cholanoic acid is a bile acid.
Names & identifiers
- Preferred name
- 3beta,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid
- IUPAC
- (4R)-4-[(3S,5S,7S,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
- English name
- (3b,5b,7b,12a)-3,7,12-trihydroxy-Cholan-24-oic acid
- Molecular formula
- C24H40O5
- Molecular weight
- 0
Names & synonyms
3beta,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid10322-18-6(4R)-4-[(3S,5S,7S,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 acid3b,7b,12a-Trihydroxy-5b-cholanoic acidSCHEMBL31672992CHEBI:175281DTXSID2012292673b,7b,12a-Trihydroxy-5b-cholanateLMST040100903b,7b,12a-Trihydroxy-5b-cholanoate3b,7b,12a-Trihydroxy-5b-cholanic acid3b,7b,12a-Trihydroxy-5b-cholan-24-oate
Show more names
3b,7b,12a-Trihydroxy-5b-cholan-24-oic acid3beta,7beta,12alpha-Trihydroxy-5beta-cholanoic acidQ63392097(3b,5b,7b,12a)-3,7,12-trihydroxy-Cholan-24-oic acid(3I(2),5I(2),7I(2),12I+/-)-3,7,12-Trihydroxycholan-24-oic acid
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 637
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Tissue LocationsGall Bladder
Cellular LocationsExtracellular
Additional notes
DefinitionChEBI: 3b,7b,12a-Trihydroxy-5b-cholanoic acid is a bile acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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