(3alpha,5beta,7beta,12beta)-3,7,12-Trihydroxycholan-24-oic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
81938-67-2- 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-BJOVICNYSA-N- Molecular formula
- C24H40O5
- Average molar mass
- 408.6 g/mol
- Monoisotopic mass
- 408.28757437
Overview
3a,7b,12b-Trihydroxy-5b-cholanoic acid is a bile acid.
Names & identifiers
- Preferred name
- (3alpha,5beta,7beta,12beta)-3,7,12-Trihydroxycholan-24-oic acid
- IUPAC
- (4R)-4-[(3R,5S,7S,8R,9S,10S,12R,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
- (3a,5b,7b,12b)-3,7,12-trihydroxy-Cholan-24-oic acid
- Molecular formula
- C24H40O5
- Molecular weight
- 408.57
Names & synonyms
81938-67-2DTXSID001228368RefChem:1050138DTXCID601659606(3alpha,5beta,7beta,12beta)-3,7,12-Trihydroxycholan-24-oic acid3a,7b,12b-Trihydroxy-5b-cholanoic acid3alpha,7beta,12beta-Trihydroxy-5beta-cholan-24-oic Acid3alpha,7beta,12beta-Trihydroxy-5beta-cholanoic Acid(4R)-4-[(3R,5S,7S,8R,9S,10S,12R,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 acidSCHEMBL31673002CHEBI:1752803a,7b,12b-Trihydroxy-5b-cholanate
Show more names
Cholic acid Impurity 5BHQCQFFYRZLCQQ-BJOVICNYSA-NChenodeoxycholic Acid Impurity 123α,7β,12β-Trihydroxy-5β-cholanoic Acid(3a,5b,7b,12b)-3,7,12-trihydroxy-Cholan-24-oic acidCholan-24-oic acid, 3,7,12-trihydroxy-, (3α,5β,7β,12β)-
LMST040100893a,7b,12b-Trihydroxy-5b-cholanoate3a,7b,12b-Trihydroxy-5b-cholanic acidQ63392092(3I+/-,5I(2),7I(2),12I(2))-3,7,12-Trihydroxycholan-24-oic acid3a,7ss,12ss-Trihydroxy-5ss-cholanic Acid; (3a,5ss,7ss,12ss)-3,7,12-Trihydroxycholan-24-oic Acid
Properties
Computed structural propertiesFilling in
- 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
Physicochemical properties
- Boiling point
- 583.9 · 583.9±50.0 °C(Predicted)
- Density
- 1.184 · 1.184±0.06 g/cm3(Predicted)
- pka
- 4.76 · 4.76±0.10(Predicted)
Chemistry & industry
Pharmacology
Tissue LocationsGall Bladder
Cellular LocationsExtracellular
Applications
Uses3α,7β,12β-Trihydroxy-5β-cholanoic Acid is a potential bile acid metabolite.
Additional notes
DefinitionChEBI: 3a,7b,12b-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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