alpha-Phocaecholic acid

Base Information

• Chemical Name: alpha-Phocaecholic acid
• CAS No.: 6879-45-4
• Molecular Formula: C24H40 O6
• Molecular Weight: 424.57
• DSSTox Substance ID: DTXSID80988498
• Wikidata: Q27155188
• Metabolomics Workbench ID: 36494
• Mol file: 6879-45-4.mol

Synonyms:3,7,12,23-TCOA;3,7,12,23-tetrahydroxycholan-24-oic acid;3alpha,7 alpha,12 alpha,23-tetrahydroxy-5 beta-cholan-24-oic acid

Chemical Property of alpha-Phocaecholic acid

Chemical Property:

• Vapor Pressure: 7.74E-18mmHg at 25°C
• Boiling Point: 617.6°C at 760 mmHg
• Flash Point: 341.3°C
• Density: 1.238g/cm³
• XLogP3: 3
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 424.28248899
• Heavy Atom Count: 30
• Complexity: 668

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CC(C(=O)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
• Isomeric SMILES: C[C@H](C[C@H](C(=O)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