CHEBI:9407 - taurochenodeoxycholate

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ChEBI Name taurochenodeoxycholate
ChEBI ID CHEBI:9407
Definition An organosulfonate oxoanion that is the conjugate base of taurochenodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:57802
Supplier Information
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Formula C26H44NO6S
Net Charge -1
Average Mass 498.69670
Monoisotopic Mass 498.28948
InChI InChI=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
InChIKey BHTRKEVKTKCXOH-BJLOMENOSA-M
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@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
taurochenodeoxycholate UniProt
Taurochenodeoxycholate KEGG COMPOUND
taurochenodeoxycholate anion ChEBI
taurochenodeoxycholate(1−) ChEBI
Manual Xref Database
C05465 KEGG COMPOUND
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Registry Number Type Source
3919127 Beilstein Registry Number Beilstein
Last Modified
18 September 2014