loading...| Preferred Name |
Dehydrocholate |
|
| Synonyms |
3,7,12-trioxo-5beta-cholan-24-oate (5beta)-3,7,12-trioxocholan-24-oate dehydrocholate |
|
| Definitions |
A cholanic acid anion that is the conjugate base of 3,7,12-trioxo-5beta-cholanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_137881 |
|
| charge |
-1 |
|
| database_cross_reference |
PMID:22198717 |
|
| definition |
A cholanic acid anion that is the conjugate base of 3,7,12-trioxo-5beta-cholanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. |
|
| formula |
C24H33O5 |
|
| has_exact_synonym |
3,7,12-trioxo-5beta-cholan-24-oate |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
(5beta)-3,7,12-trioxocholan-24-oate dehydrocholate |
|
| has_RxCUI |
42625 |
|
| id |
CHEBI:137881 |
|
| in_subset | ||
| inchi |
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 |
|
| inchikey |
OHXPGWPVLFPUSM-KLRNGDHRSA-M |
|
| is conjugate base of | ||
| label |
3,7,12-trioxo-5beta-cholan-24-oate Dehydrocholate |
|
| mass |
401.517 |
|
| monoisotopicmass |
401.23335 |
|
| notation |
CHEBI:137881 |
|
| prefLabel |
Dehydrocholate |
|
| smiles |
C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(CC(C1)=O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C |
|
| subClassOf |
| Delete | Mapping To | Ontology | Source |
|---|---|---|---|
| http://purl.obolibrary.org/obo/CHEBI_137881 | CHEBI | SAME_URI | |
| http://purl.obolibrary.org/obo/CHEBI_137881 | GO-PLUS | SAME_URI | |
| http://purl.obolibrary.org/obo/CHEBI_137881 | CHEBI | SAME_URI | |
| http://purl.obolibrary.org/obo/CHEBI_137881 | GO-PLUS | SAME_URI | |
| http://purl.obolibrary.org/obo/CHEBI_137881 | PDRO | SAME_URI | |
| http://purl.obolibrary.org/obo/CHEBI_137881 | BERO | SAME_URI | |
| http://purl.bioontology.org/ontology/RXNORM/42625 | RXNORM | LOOM | |
| http://purl.obolibrary.org/obo/DRON_00016543 | PDRO | LOOM |