Terminology Service for NFDI4Health
lithocholate sulfate(2-)
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http://purl.obolibrary.org/obo/CHEBI_133940
A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of lithocholic acid sulfate; major species at pH 7.3.
Term info
Label
lithocholate sulfate(2-)
Synonyms
- 3alpha-(sulfonatooxy)-5beta-cholan-24-oate
Subsets
3_STAR
charge
-2
formula
C24H38O6S
has obo namespace
chebi_ontology
has related synonym
lithocholate 3-sulfate(2-), (3alpha,5beta)-3-(sulfonatooxy)cholan-24-oate, sulfolithocholate(2-), lithocholate sulfate
id
CHEBI:133940
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
mass
454.622
monoisotopicmass
454.24001
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
Term relations
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