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Biological and Environmental Research Ontology
Last uploaded:
December 23, 2022
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| Preferred Name | rocuronium | |
| Synonyms |
(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane |
|
| Definitions |
A 5alpha-androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_8884 |
|
| alternative term |
(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane
|
|
| bearer of | ||
| charge |
+1
|
|
| database_cross_reference |
PMID:17667569 PMID:29368335 PMID:7741284 PMID:23544332 PMID:16764586 DrugBank:DB00728 KEGG:C07556 Beilstein:7155288 PMID:8279688 PMID:23560186 PMID:23678983 PMID:10594422 PMID:24147111 Wikipedia:Rocuronium Drug_Central:2396 Reaxys:7155288 PMID:23238810 PMID:23859417 PMID:23641322 PMID:11123992 PMID:23372882 CAS:143558-00-3
|
|
| definition |
A 5alpha-androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents.
|
|
| formula |
C32H53N2O4
|
|
| has_alternative_id |
CHEBI:340257
|
|
| has_exact_synonym |
(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane
|
|
| has_obo_namespace |
chebi_ontology
|
|
| has_parent_hydride | ||
| id |
CHEBI:8884
|
|
| in_subset | ||
| inchi |
InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
|
|
| inchikey |
YXRDKMPIGHSVRX-OOJCLDBCSA-N
|
|
| label |
rocuronium
|
|
| mass |
529.77420
|
|
| monoisotopicmass |
529.39998
|
|
| notation |
CHEBI:8884
|
|
| prefLabel |
rocuronium
|
|
| RO_0000087 | ||
| smiles |
[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1
|
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_47622 http://purl.obolibrary.org/obo/CHEBI_35509 http://purl.obolibrary.org/obo/CHEBI_38785 http://purl.obolibrary.org/obo/CHEBI_36835 |
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