7-Sulfocholic acid

Base Information

• Chemical Name: 7-Sulfocholic acid
• CAS No.: 60320-05-0
• Molecular Formula: C24H40O8S
• Molecular Weight: 488.63
• DSSTox Substance ID: DTXSID101185040
• Wikidata: Q63399376
• Metabolomics Workbench ID: 36675
• Mol file: 60320-05-0.mol

Synonyms:7-Sulfocholic acid;Cholic acid 7-sulfate;60320-05-0;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(3a,5b,7a,12a)-3,12-dihydroxy-7-(sulfooxy)-Cholan-24-oic acid;7-Sulfocholate;Cholic acid 7-sulphate;Cholic acid, 7-sulfate;SCHEMBL22034140;CHEBI:166724;DTXSID101185040;LMST05020039;AKOS040756079;HY-126855;CS-0107812;3,12-dihydroxy-7-(sulfooxy)-Cholan-24-oate;3,12-dihydroxy-7-(sulfooxy)-Cholan-24-oic acid;Q63399376;7alpha-sulfooxy-3alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid;(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-Trihydroxycholan-24-oic acid, 7-sulfate;(3alpha,5beta,7alpha,12alpha)-3,12-Dihydroxy-7-(sulfooxy)cholan-24-oic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-sulooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Chemical Property of 7-Sulfocholic acid

Chemical Property:

• Refractive Index: 1.581
• PSA: 149.74000
• Density: 1.33g/cm³
• LogP: 4.35660
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 488.24438940
• Heavy Atom Count: 33
• Complexity: 855

Purity/Quality:

98% ^*data from raw suppliers

7-Sulfocholicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)OS(=O)(=O)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)OS(=O)(=O)O)O)C
• Description: Cholic acid 7-sulfate is a metabolite of the primary bile acid cholic acid . It is produced by conjugation of a sulfate group with the hydroxy group at position 7 of cholic acid in the liver and gut. Fecal levels of cholic acid 7-sulfate are increased in male, but not female, mice fed a diet supplemented with cholic acid or chenodeoxycholic acid .

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