Preferred Name |
3,7,12-trioxo-5beta-cholan-24-oate |
|
Synonyms |
(5beta)-3,7,12-trioxocholan-24-oate dehydrocholate 3,7,12-trioxo-5beta-cholan-24-oate |
|
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 |
|
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 |
|
mass |
401.517 |
|
monoisotopicmass |
401.23335 |
|
notation |
CHEBI:137881 |
|
prefLabel |
3,7,12-trioxo-5beta-cholan-24-oate |
|
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 |
|
treeView | ||
subClassOf |
Delete | Mapping To | Ontology | Source |
---|---|---|---|
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.obolibrary.org/obo/CHEBI_137881 | DRON | SAME_URI | |
http://purl.obolibrary.org/obo/CHEBI_137881 | GO-PLUS | LOOM | |
http://purl.obolibrary.org/obo/CHEBI_137881 | PDRO | LOOM | |
http://purl.obolibrary.org/obo/CHEBI_137881 | BERO | LOOM |