| Identification | Back Directory | [Name]
ALLOCHOLIC ACID | [CAS]
2464-18-8 | [Synonyms]
ALLOCHOLIC ACID
(5α)-Cholic acid
3-A,7-A,12-A-TRIHYDROXY-5-A-CHOLANOIC ACID
3-α,7-α,12-α-Trihydroxy-5-α-cholanoic Acid
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,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]valeric acid
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,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
(4R)-4-[(3R,5R,7R,8S,9S,10S,12S,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 | [Molecular Formula]
C24H40O5 | [MDL Number]
MFCD00269872 | [MOL File]
2464-18-8.mol | [Molecular Weight]
408.57 |
| Chemical Properties | Back Directory | [Appearance]
White Crystalline Solid | [Melting point ]
250-251 | [Boiling point ]
583.9±50.0 °C(Predicted) | [density ]
1.184±0.06 g/cm3(Predicted) | [storage temp. ]
-20°C Freezer | [solubility ]
DMSO (Slightly), Ethanol (Slightly, Sonicated), Methanol (Slightly, Heated) | [form ]
Solid | [pka]
4.76±0.10(Predicted) | [color ]
White to Off-White | [InChIKey]
BHQCQFFYRZLCQQ-PGHAKIONSA-N | [SMILES]
O[C@H]1[C@@H]2[C@@H]([C@@]4([C@@H](C1)C[C@@H](CC4)O)C)C[C@@H]([C@]3([C@H]2CC[C@@H]3[C@@H](CCC(=O)O)C)C)O |
| Hazard Information | Back Directory | [Chemical Properties]
White Crystalline Solid | [Uses]
Has wide-spread occurrence in a number of sources, including man as a major biliary metabolite | [Definition]
ChEBI: Allocholic acid is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a marine metabolite, a rat metabolite and a human metabolite. It is a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and an allo-bile acid. It is a conjugate acid of an allocholate. |
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