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CHEBI:146213 - tauroursocholate

ChEBI IDCHEBI:146213
ChEBI Nametauroursocholate
Stars
DefinitionAn organosulfonate oxoanion that is the conjugate base of tauroursocholic acid, obtained by the deprotonation of the sulfonic acid group. It is the major microspecies at pH 7.3.
Last Modified24 February 2020
SubmitterAdnan
DownloadsMolfile
FormulaC26H44NO7S
Net Charge-1
Average Mass514.705
Monoisotopic Mass514.28440
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCCS(=O)(=O)[O-])[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C26H45NO7S/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/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21+,22+,24+,25+,26-/m1/s1
InChIKeyWBWWGRHZICKQGZ-FREJXKSPSA-M
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
rat metabolite  Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).
ChEBI Ontology
Outgoing Relation(s)
tauroursocholate (CHEBI:146213) has role human metabolite (CHEBI:77746)
tauroursocholate (CHEBI:146213) has role rat metabolite (CHEBI:86264)
tauroursocholate (CHEBI:146213) is a organosulfonate oxoanion (CHEBI:33554)
tauroursocholate (CHEBI:146213) is conjugate base of tauroursocholic acid (CHEBI:145227)
Incoming Relation(s)
tauroursocholic acid (CHEBI:145227) is conjugate acid of tauroursocholate (CHEBI:146213)
IUPAC Name 
2-[(3α,7β,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate
Synonym  Source
2-[(3α,7β,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethane-1-sulfonateIUPAC
Citations