CHEBI:16525 - taurochenodeoxycholic acid

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ChEBI Name taurochenodeoxycholic acid
ChEBI ID CHEBI:16525
Definition A bile acid taurine conjugate of chenodeoxycholic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:46136, CHEBI:3590, CHEBI:13961, CHEBI:23096
Supplier Information
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Formula C26H45NO6S
Net Charge 0
Average Mass 499.70464
Monoisotopic Mass 499.29676
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)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKey BHTRKEVKTKCXOH-BJLOMENOSA-N
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
Mus musculus (NCBI:txid10090) See: PubMed
Homo sapiens (NCBI:txid9606) See: PubMed
Roles Classification
Biological Role(s): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing taurochenodeoxycholic acid (CHEBI:16525) has functional parent chenodeoxycholic acid (CHEBI:16755)
taurochenodeoxycholic acid (CHEBI:16525) has role human metabolite (CHEBI:77746)
taurochenodeoxycholic acid (CHEBI:16525) has role mouse metabolite (CHEBI:75771)
taurochenodeoxycholic acid (CHEBI:16525) is a bile acid taurine conjugate (CHEBI:23219)
taurochenodeoxycholic acid (CHEBI:16525) is conjugate acid of taurochenodeoxycholate (CHEBI:9407)
Incoming taurochenodeoxycholic acid-2,2,4,4-d4 (CHEBI:192786) is a taurochenodeoxycholic acid (CHEBI:16525)
taurochenodeoxycholate (CHEBI:9407) is conjugate base of taurochenodeoxycholic acid (CHEBI:16525)
IUPAC Name
2-[(3α,7α-dihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid
Synonyms Sources
Chenodeoxycholoyltaurine KEGG COMPOUND
Chenodeoxycholoyltaurine KEGG COMPOUND
taurine chenodeoxycholate ChemIDplus
taurochenodeoxycholate ChemIDplus
taurochenodeoxycholic acid ChemIDplus
Taurochenodeoxycholic acid KEGG COMPOUND
Manual Xrefs Databases
C05465 KEGG COMPOUND
HMDB0000951 HMDB
LMST05040005 LIPID MAPS
TUD PDBeChem
View more database links
Registry Numbers Types Sources
3228311 Beilstein Registry Number Beilstein
3228311 Reaxys Registry Number Reaxys
516-35-8 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
12065295 PubMed citation Europe PMC
21983642 PubMed citation Europe PMC
23510744 PubMed citation Europe PMC
23562588 PubMed citation Europe PMC
23811455 PubMed citation Europe PMC
Last Modified
23 December 2018