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CHEBI:133940 - lithocholate sulfate(2−)

ChEBI IDCHEBI:133940
ChEBI Namelithocholate sulfate(2−)
Stars
ASCII Namelithocholate sulfate(2-)
DefinitionA steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of lithocholic acid sulfate; major species at pH 7.3.
Last Modified27 June 2025
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC24H38O6S
Net Charge-2
Average Mass454.629
Monoisotopic Mass454.24001
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)[O-])[C@@]1(C)CC[C@@H](OS(=O)(=O)[O-])C2
InChIInChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeyAXDXVEYHEODSPN-HVATVPOCSA-L
ChEBI Ontology
Outgoing Relation(s)
lithocholate sulfate(2−) (CHEBI:133940) is a bile acid anion (CHEBI:36235)
lithocholate sulfate(2−) (CHEBI:133940) is a steroid sulfate oxoanion (CHEBI:59696)
lithocholate sulfate(2−) (CHEBI:133940) is conjugate base of lithocholic acid sulfate (CHEBI:35421)
Incoming Relation(s)
lithocholic acid sulfate (CHEBI:35421) is conjugate acid of lithocholate sulfate(2−) (CHEBI:133940)
IUPAC Name 
3α-(sulfonatooxy)-5β-cholan-24-oate
Synonyms  Source
(3α,5β)-3-(sulfonatooxy)cholan-24-oateIUPAC
sulfolithocholate(2−)ChEBI
lithocholate 3-sulfate(2−)ChEBI
UniProt Name  Source
lithocholate 3-sulfateUniProt
Citations