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CHEBI:35421 - lithocholic acid sulfate

ChEBI IDCHEBI:35421
ChEBI Namelithocholic acid sulfate
Stars
DefinitionA steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.
Last Modified23 February 2017
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC24H40O6S
Net Charge0
Average Mass456.645
Monoisotopic Mass456.25456
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)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeyAXDXVEYHEODSPN-HVATVPOCSA-N
ChEBI Ontology
Outgoing Relation(s)
lithocholic acid sulfate (CHEBI:35421) has functional parent lithocholic acid (CHEBI:16325)
lithocholic acid sulfate (CHEBI:35421) is a steroid sulfate (CHEBI:16158)
lithocholic acid sulfate (CHEBI:35421) is conjugate acid of lithocholate sulfate(2−) (CHEBI:133940)
Incoming Relation(s)
lithocholate sulfate(2−) (CHEBI:133940) is conjugate base of lithocholic acid sulfate (CHEBI:35421)
IUPAC Name 
3α-sulfooxy-5β-cholan-24-oic acid
Synonyms  Source
sulfolithocholic acidChemIDplus
lithocholic acid 3-sulfateChEBI
(3α,5β)-3-(sulfooxy)cholan-24-oic acidChEBI
Registry NumbersSources
CAS:34669-57-3ChemIDplus