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Biological and Environmental Research Ontology
Last uploaded:
December 23, 2022
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| Preferred Name | rocuronium bromide | |
| Synonyms |
17beta-acetoxy-16beta-(1-allylpyrrolidinium-1-yl)-3alpha-hydroxy-2beta-(morpholin-4-yl)-5alphaandrostane 1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetate rocuronium bromide 17beta-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-[1-(prop-2-en-1-yl)pyrrolidinium-1-yl]-5alpha-androstane |
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| Definitions |
The organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. |
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| ID |
http://purl.obolibrary.org/obo/CHEBI_8885 |
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| alternative term |
17beta-acetoxy-16beta-(1-allylpyrrolidinium-1-yl)-3alpha-hydroxy-2beta-(morpholin-4-yl)-5alphaandrostane 1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetate rocuronium bromide 17beta-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-[1-(prop-2-en-1-yl)pyrrolidinium-1-yl]-5alpha-androstane
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| bearer of | ||
| charge |
0
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| database_cross_reference |
KEGG:D00765 PMID:17667569 PMID:22189343 PMID:22338473 PMID:21253831 PMID:15078379 PMID:16856542 PMID:23480130 Wikipedia:Rocuronium_bromide PMID:21263302 DrugBank:DB00728 PMID:16426875 PMID:8279688 Beilstein:7161858 PMID:21733065 CAS:119302-91-9 Reaxys:7161858 PMID:21772683 Patent:CN101687905
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|
| definition |
The organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents.
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|
| formula |
C32H53N2O4.Br C32H53BrN2O4
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| has part | ||
| has_exact_synonym |
17beta-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-[1-(prop-2-en-1-yl)pyrrolidinium-1-yl]-5alpha-androstane
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| has_obo_namespace |
chebi_ontology
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| has_parent_hydride | ||
| has_related_synonym |
17beta-acetoxy-16beta-(1-allylpyrrolidinium-1-yl)-3alpha-hydroxy-2beta-(morpholin-4-yl)-5alphaandrostane 1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetate rocuronium bromide
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|
| id |
CHEBI:8885
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| in_subset | ||
| inchi |
InChI=1S/C32H53N2O4.BrH/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;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
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| inchikey |
OYTJKRAYGYRUJK-FMCCZJBLSA-M
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| label |
rocuronium bromide
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|
| mass |
609.67800
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| monoisotopicmass |
608.31887
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| notation |
CHEBI:8885
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| overlaps | ||
| prefLabel |
rocuronium bromide
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| RO_0000087 | ||
| smiles |
[Br-].[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
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| subClassOf |
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