Name: Cholic Acid 7-sulfate
Rating: 5 (10 reviews)

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HIT ID:HIT212732072
Cas No:60320-05-0
常用名:Cholic Acid 7-sulfate
IUPAC:(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-4-(sulfooxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
IUPAC:(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-4-(sulfooxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
InChI key:RRVLNNMINXAIKC-OELDTZBJSA-N

分子式:C24H40O8S
分子量:488.64
氢键供体数 (HBD):4
氢键受体数 (HBA):7
LogP:1.2471081
SMILES:C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O
SMILES:C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O

Cholic acid 7-sulfate is a metabolite of the primary bile acid cholic acid.[1],[2] 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.[2]

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