7beta,12beta-Dihydroxy-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[C@@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C- InChIKey
ZHCAAZIHTDCFJX-RTHCORENSA-N- Molecular formula
- C24H40O4
- Average molar mass
- 392.6 g/mol
- Monoisotopic mass
- 392.29265975
Overview
7beta,12beta-Dihydroxy-5beta-cholan-24-oic Acid is a cholanoid.
Names & identifiers
- Preferred name
- 7beta,12beta-Dihydroxy-5beta-cholan-24-oic Acid
- IUPAC
- (4R)-4-[(5S,7S,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-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
7beta,12beta-Dihydroxy-5beta-cholan-24-oic AcidCHEBI:181784DTXSID201354014LMST04010052(4R)-4-[(5S,7S,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-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 acidQ63396498
Database identifiers
- PubChem CID
- 5283840
- DTXSID
DTXSID201354014- ChEBI
CHEBI:181784- Nikkaji
- J363.681J
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 605
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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