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CHEBI:137820 - 7-oxotaurodeoxycholate

ChEBI IDCHEBI:137820
ChEBI Name7-oxotaurodeoxycholate
Stars
DefinitionA cholanic acid conjugate anion that is the conjugate base of 7-oxotaurodeoxycholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3.
Last Modified7 September 2017
Submitternhn
DownloadsMolfile
FormulaC26H42NO7S
Net Charge-1
Average Mass512.689
Monoisotopic Mass512.26875
SMILES[H][C@]12CC(=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(=O)(=O)[O-])[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1
InChIKeyVXWYZDSFMHCNQA-UUGCEIAESA-M
ChEBI Ontology
Outgoing Relation(s)
7-oxotaurodeoxycholate (CHEBI:137820) is a cholanic acid conjugate anion (CHEBI:131879)
7-oxotaurodeoxycholate (CHEBI:137820) is a organosulfonate oxoanion (CHEBI:33554)
7-oxotaurodeoxycholate (CHEBI:137820) is conjugate base of 7-oxotaurodeoxycholic acid (CHEBI:138393)
Incoming Relation(s)
7-oxotaurodeoxycholic acid (CHEBI:138393) is conjugate acid of 7-oxotaurodeoxycholate (CHEBI:137820)
IUPAC Name 
2[(3α,12α-dihydroxy-7,24-dioxo-5β-cholan-24-yl)amino]ethane-1-sulfonate
Synonyms  Source
N-(3α,12α-dihydroxy-7-oxo-5β-cholan-24-oyl)taurine(1−)SUBMITTER
7-ketotaurodeoxycholateChEBI
2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonateIUPAC
UniProt Name  Source
7-oxo-taurodeoxycholateUniProt
Citations