3b,12a-Dihydroxy-5a-cholanoic acid
Basic information
- CAS
2569-04-2- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
KXGVEGMKQFWNSR-UPSXFCICSA-N- Molecular formula
- C24H40O4
- Average molar mass
- 392.6 g/mol
- Monoisotopic mass
- 392.29265975
Overview
3b,12a-Dihydroxy-5a-cholanoic acid is a cholanoid.
Names & identifiers
- Preferred name
- 3b,12a-Dihydroxy-5a-cholanoic acid
- IUPAC
- (4R)-4-[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-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
- English name
- 3b,12a-Dihydroxy-5a-cholanoic acid
- Molecular formula
- C24H40O4
- Molecular weight
- 0
Names & synonyms
3b,12a-Dihydroxy-5a-cholanoic acid2569-04-23beta,12alpha-Dihydroxy-5alpha-cholan-24-oic Acid3beta,12alpha-Dihydroxy-5alpha-cholanoic acid3?,12?-Dihydroxy-5?-cholanoic Acid3-epi-deoxycholate3-epi-deoxycholic acidAllo-3 beta-deoxycholic acidSCHEMBL298339573b,12a-Dihydroxy-5a-cholanoateCHEBI:172628DTXSID301353990
Show more names
LMST04010046(4R)-4-[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-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 acid3b,12a-dihydroxy-(5a)-cholan-24-oate3b,12a-dihydroxy-(5a)-cholan-24-oic acidQ63409358
Database identifiers
- CAS
2569-04-2- PubChem CID
- 5283835
- DTXSID
DTXSID301353990- ChEBI
CHEBI:172628
Properties
Computed structural properties
- XLogP
- 4.9
- 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]
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Tissue LocationsGall Bladder
Cellular LocationsExtracellular
Applications
Uses3β,12α-Dihydroxy-5α-cholanoic Acid is used as an additive in mammal diets and may have hypocholesterolemic effects.
Additional notes
DefinitionChEBI: 3b,12a-Dihydroxy-5a-cholanoic acid is a cholanoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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