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CHEBI:16525 - taurochenodeoxycholic acid
| Formula | C26H45NO6S |
| Net Charge | 0 |
| Average Mass | 499.714 |
| Monoisotopic Mass | 499.29676 |
| 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 |
| 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 |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | PubMed (23562588) | |
| Mus musculus (ncbitaxon:10090) | - | PubMed (23811455) |
| Roles Classification |
|---|
| Biological Roles: | 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). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 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 Relation(s) |
| 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 | Source |
|---|---|
| Chenodeoxycholoyltaurine | KEGG COMPOUND |
| taurochenodeoxycholic acid | ChemIDplus |
| taurine chenodeoxycholate | ChemIDplus |
| taurochenodeoxycholate | ChemIDplus |
| Chenodeoxycholoyltaurine | KEGG COMPOUND |
| Taurochenodeoxycholic acid | KEGG COMPOUND |
| Manual Xrefs | Databases |
|---|---|
| C05465 | KEGG COMPOUND |
| TUD | PDBeChem |
| LMST05040005 | LIPID MAPS |
| HMDB0000951 | HMDB |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3228311 | Reaxys |
| CAS:516-35-8 | ChemIDplus |
| CAS:516-35-8 | KEGG COMPOUND |
| Citations |
|---|