(1alpha,3alpha,5beta,7alpha)-1,3,7-Trihydroxycholan-24-oic acid
Basic information
- CAS
107368-95-6- 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)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C- InChIKey
GYUVAHWOVINGNE-RMVWDZDYSA-N- Molecular formula
- C24H40O5
- Average molar mass
- 408.6 g/mol
- Monoisotopic mass
- 408.28757437
Overview
Vulpecholate is a cholanoid.
Names & identifiers
- Preferred name
- (1alpha,3alpha,5beta,7alpha)-1,3,7-Trihydroxycholan-24-oic acid
- IUPAC
- (4R)-4-[(1S,3S,5S,7R,8S,9S,10S,13R,14S,17R)-1,3,7-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
Names & synonyms
Vulpecholic acid1alpha,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid107368-95-61 alpha, 3 alpha, 7 alpha-trihydroxy-5 beta-cholan-24-oic acidRefChem:194706Cholan-24-oic acid, 1,3,7-trihydroxy-, (1alpha,3alpha,5beta,7alpha)-(1alpha,3alpha,5beta,7alpha)-1,3,7-Trihydroxycholan-24-oic acidVulpecholate(4R)-4-[(1S,3S,5S,7R,8S,9S,10S,13R,14S,17R)-1,3,7-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 acidorb3179691SCHEMBL20204248CHEBI:81245
Show more names
LMST04010057C17650Q27155187
Database identifiers
- CAS
107368-95-6- PubChem CID
- 5283845
- ChEBI
CHEBI:81245
Properties
Computed structural properties
- XLogP
- 3.9
- 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]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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