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7-oxotaurolithocholate

Go to external page http://purl.obolibrary.org/obo/CHEBI_137724

A cholanic acid conjugate anion that is the conjugate base of 7-oxotaurolithocholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3.

Term info

Label

7-oxotaurolithocholate

Synonyms
  • 2-[(3alpha-hydroxy-7,24-dioxo-5beta-cholan-24-yl)amino]ethane-1-sulfonate
database cross reference
Subsets

3_STAR

IUPAC NAME
2-[(3alpha-hydroxy-7,24-dioxo-5beta-cholan-24-yl)amino]ethane-1-sulfonate [ IUPAC ]

charge

-1

formula

C26H42NO6S

has obo namespace

chebi_ontology

has related synonym

2-{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonate, 7-oxo-taurolithocholate, N-(3alpha-hydroxy-7-oxo-5beta-cholan-24-oyl)taurine(1-), 7-ketotaurolithocholate

id

CHEBI:137724

inchi

InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1

inchikey

QNRIYEYAHVEGQJ-SWQVIYSDSA-M

mass

496.682

monoisotopicmass

496.27383

smiles

C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C