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CHEBI:9407 - taurochenodeoxycholate

ChEBI IDCHEBI:9407
ChEBI Nametaurochenodeoxycholate
Stars
DefinitionAn organosulfonate oxoanion that is the conjugate base of taurochenodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3.
Secondary ChEBI IDCHEBI:57802
Last Modified18 September 2014
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-BJLOMENOSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
taurochenodeoxycholate (CHEBI:9407) has role human metabolite (CHEBI:77746)
taurochenodeoxycholate (CHEBI:9407) is a cholanic acid conjugate anion (CHEBI:131879)
taurochenodeoxycholate (CHEBI:9407) is a organosulfonate oxoanion (CHEBI:33554)
taurochenodeoxycholate (CHEBI:9407) is conjugate base of taurochenodeoxycholic acid (CHEBI:16525)
Incoming Relation(s)
taurochenodeoxycholate 7-sulfate(2−) (CHEBI:172396) has functional parent taurochenodeoxycholate (CHEBI:9407)
taurochenodeoxycholic acid (CHEBI:16525) is conjugate acid of taurochenodeoxycholate (CHEBI:9407)
IUPAC Name 
2-[(3α,7α-dihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate
Synonyms  Source
TaurochenodeoxycholateKEGG COMPOUND
taurochenodeoxycholate anionChEBI
taurochenodeoxycholate(1−)ChEBI
UniProt Name  Source
taurochenodeoxycholateUniProt
Manual XrefsDatabases
C05465KEGG COMPOUND
Registry NumbersSources
Beilstein:3919127Beilstein