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Biological and Environmental Research Ontology
Last uploaded:
December 23, 2022
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| Preferred Name | taurodeoxycholate | |
| Synonyms |
2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate taurodeoxycholate |
|
| Definitions |
An organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_36261 |
|
| alternative term |
2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate taurodeoxycholate
|
|
| bearer of | ||
| charge |
-1
|
|
| database_cross_reference |
KEGG:C05463 Reaxys:3919126 Beilstein:3919126
|
|
| definition |
An organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid.
|
|
| formula |
C26H44NO6S
|
|
| has_exact_synonym |
2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate taurodeoxycholate
|
|
| has_obo_namespace |
chebi_ontology
|
|
| id |
CHEBI:36261
|
|
| 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)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
|
|
| inchikey |
AWDRATDZQPNJFN-VAYUFCLWSA-M
|
|
| is_conjugate_base_of | ||
| label |
taurodeoxycholate
|
|
| mass |
498.69670
|
|
| monoisotopicmass |
498.28948
|
|
| notation |
CHEBI:36261
|
|
| prefLabel |
taurodeoxycholate
|
|
| RO_0000087 | ||
| 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
|
|
| subClassOf |
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