EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:172392 - cholate 7-sulfate(2−)

ChEBI IDCHEBI:172392
ChEBI Namecholate 7-sulfate(2−)
Stars
ASCII Namecholate 7-sulfate(2-)
DefinitionA steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of cholic acid 7-sulfate; major species at pH 7.3.
Submitternhn
DownloadsMolfile
FormulaC24H38O8S
Net Charge-2
Average Mass486.627
Monoisotopic Mass486.22984
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)[O-])[C@]1([H])[C@H](OS(=O)(=O)[O-])C2
InChIInChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/p-2/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKeyRRVLNNMINXAIKC-OELDTZBJSA-L
ChEBI Ontology
Outgoing Relation(s)
cholate 7-sulfate(2−) (CHEBI:172392) is a steroid sulfate oxoanion (CHEBI:59696)
cholate 7-sulfate(2−) (CHEBI:172392) is conjugate base of 7-Sulfocholic acid (CHEBI:166724)
Incoming Relation(s)
7-Sulfocholic acid (CHEBI:166724) is conjugate acid of cholate 7-sulfate(2−) (CHEBI:172392)
UniProt Name  Source
cholate 7-sulfateUniProt
Citations