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CHEBI:137724 - 7-oxotaurolithocholate

ChEBI IDCHEBI:137724
ChEBI Name7-oxotaurolithocholate
Stars
DefinitionA 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.
Last Modified20 August 2020
Submitternhn
DownloadsMolfile
FormulaC26H42NO6S
Net Charge-1
Average Mass496.690
Monoisotopic Mass496.27383
SMILES[H][C@]12CC(=O)[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)NCCS(=O)(=O)[O-])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=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
InChIKeyQNRIYEYAHVEGQJ-SWQVIYSDSA-M
ChEBI Ontology
Outgoing Relation(s)
7-oxotaurolithocholate (CHEBI:137724) is a cholanic acid conjugate anion (CHEBI:131879)
7-oxotaurolithocholate (CHEBI:137724) is a organosulfonate oxoanion (CHEBI:33554)
7-oxotaurolithocholate (CHEBI:137724) is conjugate base of 7-oxotaurolithocholic acid (CHEBI:138384)
Incoming Relation(s)
7-oxotaurolithocholic acid (CHEBI:138384) is conjugate acid of 7-oxotaurolithocholate (CHEBI:137724)
IUPAC Name 
2-[(3alpha -hydroxy-7,24-dioxo-5beta -cholan-24-yl)amino]ethane-1-sulfonate
Synonyms  Source
N-(3alpha -hydroxy-7-oxo-5beta -cholan-24-oyl)taurine(1−)SUBMITTER
7-ketotaurolithocholateChEBI
2-{[(3alpha ,5beta )-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonateIUPAC
UniProt Name  Source
7-oxotaurolithocholateUniProt
Citations