CHEBI:8884 - rocuronium

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ChEBI Name rocuronium
Definition A 5α-androstane compound having 3α-hydroxy-, 17β-acetoxy-, 2β-morpholino- and 16β-N-allyllyrrolidinium substituents.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:340257
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Formula C32H53N2O4
Net Charge +1
Average Mass 529.77420
Monoisotopic Mass 529.39998
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
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
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): drug allergen
Any drug which causes the onset of an allergic reaction.
Application(s): drug allergen
Any drug which causes the onset of an allergic reaction.
neuromuscular agent
A drug used for its actions on skeletal muscle.
muscle relaxant
A drug used to produce muscle relaxation (excepting neuromuscular blocking agents). Its primary clinical and therapeutic use is the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. Also used for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in multiple sclerosis.
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ChEBI Ontology
Outgoing rocuronium (CHEBI:8884) has parent hydride 5α-androstane (CHEBI:28859)
rocuronium (CHEBI:8884) has role drug allergen (CHEBI:88188)
rocuronium (CHEBI:8884) has role muscle relaxant (CHEBI:51371)
rocuronium (CHEBI:8884) has role neuromuscular agent (CHEBI:51372)
rocuronium (CHEBI:8884) is a 3α-hydroxy steroid (CHEBI:36835)
rocuronium (CHEBI:8884) is a acetate ester (CHEBI:47622)
rocuronium (CHEBI:8884) is a androstane (CHEBI:35509)
rocuronium (CHEBI:8884) is a morpholines (CHEBI:38785)
rocuronium (CHEBI:8884) is a quaternary ammonium ion (CHEBI:35267)
rocuronium (CHEBI:8884) is a tertiary amino compound (CHEBI:50996)
Incoming rocuronium bromide (CHEBI:8885) has part rocuronium (CHEBI:8884)
Manual Xrefs Databases
2396 DrugCentral
DB00728 DrugBank
Rocuronium Wikipedia
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Registry Numbers Types Sources
143558-00-3 CAS Registry Number KEGG COMPOUND
143558-00-3 CAS Registry Number ChemIDplus
7155288 Beilstein Registry Number Beilstein
7155288 Reaxys Registry Number Reaxys
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Last Modified
12 March 2019