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Chemical Entities of Biological Interest Ontology
Last uploaded:
December 1, 2024
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| Preferred Name | spironolactone | |
| Synonyms |
spironolattone spironolactonum espironolactona spironolactone Spironolactone 7alpha-(acetylsulfanyl)-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone |
|
| Definitions |
A steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_9241 |
|
| charge |
0
|
|
| database_cross_reference |
HMDB:HMDB0014565 DrugBank:DB00421 Drug_Central:2475 Patent:US3013012 CAS:52-01-7 KEGG:D00443 Reaxys:57767 PDBeChem:SNL KEGG:C07310 PMID:11300427 Wikipedia:Spironolactone
|
|
| definition |
A steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7.
|
|
| formula |
C24H32O4S
|
|
| has role |
http://purl.obolibrary.org/obo/CHEBI_35498 http://purl.obolibrary.org/obo/CHEBI_35703 http://purl.obolibrary.org/obo/CHEBI_35674 |
|
| has_alternative_id |
CHEBI:45692
|
|
| has_exact_synonym |
Spironolactone 7alpha-(acetylsulfanyl)-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone
|
|
| has_obo_namespace |
chebi_ontology
|
|
| has_related_synonym |
spironolattone spironolactonum espironolactona spironolactone
|
|
| id |
CHEBI:9241
|
|
| in_subset | ||
| inchi |
InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
|
|
| inchikey |
LXMSZDCAJNLERA-ZHYRCANASA-N
|
|
| label |
spironolactone
|
|
| mass |
416.57448
|
|
| monoisotopicmass |
416.20213
|
|
| notation |
CHEBI:9241
|
|
| prefLabel |
spironolactone
|
|
| smiles |
[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]33CCC(=O)O3)[C@]1([H])[C@@H](CC1=CC(=O)CC[C@]21C)SC(C)=O
|
|
| treeView |
http://purl.obolibrary.org/obo/CHEBI_51277 http://purl.obolibrary.org/obo/CHEBI_26766 |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_51277 http://purl.obolibrary.org/obo/CHEBI_26766 |
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