Sulfoglycolithocholic acid

Base Information

• Chemical Name: Sulfoglycolithocholic acid
• CAS No.: 15324-64-8
• Molecular Formula: C26H43 N O7 S
• Molecular Weight: 513.69
• UNII: ZH5HPJ9WHW
• Nikkaji Number: J682.197I
• Wikidata: Q27108355
• Metabolomics Workbench ID: 72225
• ChEMBL ID: CHEMBL2074584
• Mol file: 15324-64-8.mol

Synonyms:glycolithocholic acid sulfate;sulfoglycolithocholic acid;sulfolithocholylglycine;sulfolithoglycocholine

Chemical Property of Sulfoglycolithocholic acid

Chemical Property:

• PKA: -3.48±0.18(Predicted)
• PSA: 144.70000
• Density: 1.26±0.1 g/cm3(Predicted)
• LogP: 6.24400
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 513.27602388
• Heavy Atom Count: 35
• Complexity: 917

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C
• Isomeric SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C