3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid
Basic information
- CAS
80875-93-0- 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-VGKGADPCSA-N- Molecular formula
- C24H40O6
- Average molar mass
- 424.6 g/mol
- Monoisotopic mass
- 424.28248899
Overview
3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid is a bile acid.
Names & identifiers
- Preferred name
- 3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid
- IUPAC
- (4R)-4-[(3R,5R,6S,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
- English name
- (3a,5b,6b,7a,12a)-3,6,7,12-tetrahydroxy-Cholan-24-oic acid
- Molecular formula
- C24H40O6
- Molecular weight
- 0
Names & synonyms
3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid80875-93-0(4R)-4-[(3R,5R,6S,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 acid3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholanoic acid3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acidorb3145051SCHEMBL1492077CHEBI:166709DTXSID201261162LMST04010120TYD-043963a,6b,7a,12a-Tetrahydroxy-5b-cholanoate
Show more names
3α,6β,7α,12α-Tetrahydroxy bile acid3α,6β,7α,12α-tetrahydroxy bile acid (THBA)(3a,5b,6b,7a,12a)-3,6,7,12-tetrahydroxy-Cholan-24-oic acid
3a,6b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acidQ633923743I+/-,6I(2),7I+/-,12I+/--Tetrahydroxy-5I(2)-cholanoic acid
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]
Melting Point165 - 167 °C
Physical DescriptionSolid
Physicochemical properties
- storage temp.
- -20 °C · -20°C
- form
- powder
- UNSPSC Code
- 12352211 · 12352211
- NACRES
- 25 · NA.25
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Tissue LocationsGall Bladder
Cellular LocationsExtracellular
Additional notes
DefinitionChEBI: 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid is a bile acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…