Haemulcholic acid

Base Information

• Chemical Name: Haemulcholic acid
• CAS No.: 14959-83-2
• Molecular Formula: C24H40 O5
• Molecular Weight: 408.57
• Nikkaji Number: J3.315.074A
• Wikidata: Q27155203
• Metabolomics Workbench ID: 36342
• Mol file: 14959-83-2.mol

Synonyms:3 alpha, 7 alpha, 22-trihydroxy-5 beta-cholan-24-oic acid;haemulcholic acid;hemulcholic acid

Chemical Property of Haemulcholic acid

Chemical Property:

• Vapor Pressure: 7.33E-16mmHg at 25°C
• Boiling Point: 579.9°C at 760 mmHg
• Flash Point: 318.5°C
• PSA: 0.00000
• Density: 1.181g/cm³
• LogP: 0.00000
• XLogP3: 3.9
• 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:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C(CC(=O)O)O
• Isomeric SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C)[C@H](CC(=O)O)O