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CHEBI:132028 - tauroursodeoxycholate

ChEBI IDCHEBI:132028
ChEBI Nametauroursodeoxycholate
Stars
DefinitionAn organosulfonate oxoanion that is the conjugate base of tauroursodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3.
Last Modified30 June 2016
Submitterlaimo
DownloadsMolfile
FormulaC26H44NO6S
Net Charge-1
Average Mass498.706
Monoisotopic Mass498.28948
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[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/C26H45NO6S/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/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
InChIKeyBHTRKEVKTKCXOH-LBSADWJPSA-M
ChEBI Ontology
Outgoing Relation(s)
tauroursodeoxycholate (CHEBI:132028) is a cholanic acid conjugate anion (CHEBI:131879)
tauroursodeoxycholate (CHEBI:132028) is a organosulfonate oxoanion (CHEBI:33554)
tauroursodeoxycholate (CHEBI:132028) is conjugate base of tauroursodeoxycholic acid (CHEBI:80774)
Incoming Relation(s)
tauroursodeoxycholate 3-sulfate(2−) (CHEBI:234530) has functional parent tauroursodeoxycholate (CHEBI:132028)
tauroursodeoxycholic acid (CHEBI:80774) is conjugate acid of tauroursodeoxycholate (CHEBI:132028)
IUPAC Name 
2-[(3α,7β-dihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate
Synonyms  Source
N-(3α,7β-dihydroxy-5β-cholan-24-oyl)taurine(1−)SUBMITTER
N-ursodeoxycholoyltaurine(1−)ChEBI
2-{[(3α,5β,7β)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonateIUPAC
UniProt Name  Source
tauroursodeoxycholateUniProt
Manual XrefsDatabases
CPD-18799MetaCyc
Registry NumbersSources
Reaxys:3919128Reaxys
Citations