3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic Acid

Base Information

• Chemical Name: 3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic Acid
• CAS No.: 15073-87-7
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.579
• DSSTox Substance ID: DTXSID901229501
• Metabolomics Workbench ID: 36335
• Mol file: 15073-87-7.mol

Synonyms:3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic Acid;(4R)-4-[(3S,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;15073-87-7;3b,7a,12a-Trihydroxy-5a-Cholanoic acid;CHEBI:175279;DTXSID901229501;LMST04010094;3b,7a,12a-Trihydroxy-5a-Cholanoate;3b,7a,12a-trihydroxy-5a-Cholan-24-oate;3b,7a,12a-trihydroxy-5a-Cholan-24-oic acid;3beta,7alpha,12alpha-Trihydroxy-5alpha-Cholanoic acid;Q63392101;(3beta,5alpha,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-oic acid

Chemical Property of 3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic Acid

Chemical Property:

• Vapor Pressure: 4.59E-16mmHg at 25°C
• Melting Point: 186-187 °C
• Refractive Index: 1.558
• Boiling Point: 583.9°Cat760mmHg
• PKA: 4.76±0.10(Predicted)
• Flash Point: 321°C
• PSA: 97.99000
• Density: 1.184g/cm³
• LogP: 3.44870
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 408.28757437
• Heavy Atom Count: 29
• Complexity: 637

Purity/Quality:

3β,5α-CholicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
• Uses: 3β,5α-Cholic Acid is an isomer of Cholic Acid (C432600); a choleretic produced by and isolated from liver cells.

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