CHEBI:133940 - lithocholate sulfate(2−)

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ChEBI Name lithocholate sulfate(2−) ChEBI ID CHEBI:133940 ChEBI ASCII Name lithocholate sulfate(2-) Definition A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of lithocholic acid sulfate; major species at pH 7.3. Stars This entity has been manually annotated by the ChEBI Team. Submitter AnneNiknejad Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C24H38O6S Net Charge -2 Average Mass 454.622 Monoisotopic Mass 454.24001 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)/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 InChIKey AXDXVEYHEODSPN-HVATVPOCSA-L 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 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 lithocholic acid sulfate (CHEBI:35421) is conjugate acid of lithocholate sulfate(2−) (CHEBI:133940) IUPAC Name 3α-(sulfonatooxy)-5β-cholan-24-oate Synonyms Sources (3α,5β)-3-(sulfonatooxy)cholan-24-oate IUPAC lithocholate 3-sulfate(2−) ChEBI lithocholate sulfate UniProt sulfolithocholate(2−) ChEBI Citation Type Source 17425406 PubMed citation SUBMITTER Last Modified 23 February 2017