loading...| Preferred Name |
taurodeoxycholic acid |
|
| Synonyms |
2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid taurodeoxycholic acid Taurodeoxycholate |
|
| Definitions |
A bile acid taurine conjugate of deoxycholic acid. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_9410 |
|
| charge |
0 |
|
| database_cross_reference |
Reaxys:3228310 LIPID_MAPS_instance:LMST05040013 Beilstein:3228310 Wikipedia:Taurodeoxycholic_acid CAS:516-50-7 HMDB:HMDB0000896 LINCS:LSM-5477 KEGG:C05463 |
|
| definition |
A bile acid taurine conjugate of deoxycholic acid. |
|
| formula |
C26H45NO6S |
|
| has functional parent | ||
| has role | ||
| has_exact_synonym |
2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid taurodeoxycholic acid |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
Taurodeoxycholate |
|
| id |
CHEBI:9410 |
|
| in_subset | ||
| inchi |
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 |
|
| inchikey |
AWDRATDZQPNJFN-VAYUFCLWSA-N |
|
| is conjugate acid of | ||
| label |
taurodeoxycholic acid |
|
| mass |
499.70464 |
|
| monoisotopicmass |
499.29676 |
|
| notation |
CHEBI:9410 |
|
| prefLabel |
taurodeoxycholic acid |
|
| smiles |
[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 |
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| treeView | ||
| subClassOf |