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lithocholic acid sulfate

Go to external page http://purl.obolibrary.org/obo/CHEBI_35421

A steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.

Term info

Label

lithocholic acid sulfate

Synonyms
  • 3alpha-sulfooxy-5beta-cholan-24-oic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
3alpha-sulfooxy-5beta-cholan-24-oic acid [ IUPAC ]

charge

0

formula

C24H40O6S

has obo namespace

chebi_ontology

has related synonym

lithocholic acid 3-sulfate, (3alpha,5beta)-3-(sulfooxy)cholan-24-oic acid, sulfolithocholic acid

id

CHEBI:35421

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

mass

456.638

monoisotopicmass

456.25456

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