3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid
Basic information
- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
COCMFMBNEAMQMA-NQTCFNIESA-N- Molecular formula
- C24H40O6
- Average molar mass
- 424.6 g/mol
- Monoisotopic mass
- 424.28248899
Overview
3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acid is a bile acid.
Names & identifiers
- Preferred name
- 3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid
- IUPAC
- (4R)-4-[(3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-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
Names & synonyms
3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid(4R)-4-[(3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-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 acid80875-92-9orb3142003SCHEMBL1492146CHEBI:166712DTXSID201356434LMST04010118TN116033a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acidQ63392372
Database identifiers
- PubChem CID
- 5283897
- DTXSID
DTXSID201356434- ChEBI
CHEBI:166712- Nikkaji
- J361.037C
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 668
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
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Compound notes
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