CHEBI:35421 - lithocholic acid sulfate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name lithocholic acid sulfate
ChEBI ID CHEBI:35421
Definition A steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C24H40O6S
Net Charge 0
Average Mass 456.638
Monoisotopic Mass 456.25456
InChI InChI=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
InChIKey AXDXVEYHEODSPN-HVATVPOCSA-N
SMILES C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@@]4([C@H](C)CCC(O)=O)[H])[H])C)[H])C
ChEBI Ontology
Outgoing 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 lithocholate sulfate(2−) (CHEBI:133940) is conjugate base of lithocholic acid sulfate (CHEBI:35421)
IUPAC Name
3α-sulfooxy-5β-cholan-24-oic acid
Synonyms Sources
(3α,5β)-3-(sulfooxy)cholan-24-oic acid ChEBI
lithocholic acid 3-sulfate ChEBI
sulfolithocholic acid ChemIDplus
Registry Number Type Source
34669-57-3 CAS Registry Number ChemIDplus
Last Modified
23 February 2017