loading...| Preferred Name |
taurochenodeoxycholic acid |
|
| Synonyms |
2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid taurochenodeoxycholic acid Taurochenodeoxycholic acid taurochenodeoxycholate taurine chenodeoxycholate Chenodeoxycholoyltaurine |
|
| Definitions |
A bile acid taurine conjugate of chenodeoxycholic acid. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_16525 |
|
| charge |
0 |
|
| database_cross_reference |
Reaxys:3228311 PMID:12065295 PMID:23811455 HMDB:HMDB0000951 KEGG:C05465 PMID:23510744 PMID:21983642 CAS:516-35-8 PDBeChem:TUD PMID:23562588 LIPID_MAPS_instance:LMST05040005 Beilstein:3228311 |
|
| definition |
A bile acid taurine conjugate of chenodeoxycholic acid. |
|
| formula |
C26H45NO6S |
|
| has_alternative_id |
CHEBI:46136 CHEBI:23096 CHEBI:13961 CHEBI:3590 |
|
| has_exact_synonym |
2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid taurochenodeoxycholic acid Taurochenodeoxycholic acid |
|
| has_functional_parent | ||
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
taurochenodeoxycholate taurine chenodeoxycholate Chenodeoxycholoyltaurine |
|
| id |
CHEBI:16525 |
|
| in_subset | ||
| 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 |
|
| is_conjugate_acid_of | ||
| label |
taurochenodeoxycholic acid |
|
| mass |
499.70464 |
|
| monoisotopicmass |
499.29676 |
|
| notation |
CHEBI:16525 |
|
| prefLabel |
taurochenodeoxycholic acid |
|
| RO_0000087 | ||
| 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 |
|
| subClassOf |