CHEBI:8884 - rocuronium

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name rocuronium
ChEBI ID CHEBI:8884
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
Supplier Information
Download Molfile XML SDF
Wikipedia License
Waiting for wikipedia content
Read full article at Wikipedia
Formula C32H53N2O4
Net Charge +1
Average Mass 529.77420
Monoisotopic Mass 529.401
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
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 )
Application(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing rocuronium (CHEBI:8884) has parent hydride 5α-androstane (CHEBI:28859)
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)
IUPAC Name
(2β,3α,5α,16β,17β)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane
Manual Xrefs Databases
2396 DrugCentral
C07556 KEGG COMPOUND
DB00728 DrugBank
Rocuronium Wikipedia
View more database links
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
Citations Waiting for Citations Types Sources
10594422 PubMed citation Europe PMC
11123992 PubMed citation ChEMBL
16764586 PubMed citation Europe PMC
17667569 PubMed citation Europe PMC
23238810 PubMed citation Europe PMC
23372882 PubMed citation Europe PMC
23544332 PubMed citation Europe PMC
23560186 PubMed citation Europe PMC
23641322 PubMed citation Europe PMC
23678983 PubMed citation Europe PMC
23859417 PubMed citation Europe PMC
24147111 PubMed citation Europe PMC
29368335 PubMed citation Europe PMC
7741284 PubMed citation Europe PMC
8279688 PubMed citation Europe PMC
Last Modified
24 April 2018