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CHEBI:2915 - atracurium besylate

ChEBI IDCHEBI:2915
ChEBI Nameatracurium besylate
Stars
DefinitionThe bisbenzenesulfonate salt of atracurium.
Last Modified18 April 2012
DownloadsMolfile
FormulaC53H72N2O12.2C6H5O3S
Net Charge0
Average Mass1243.501
Monoisotopic Mass1242.50041
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2
InChIKeyXXZSQOVSEBAPGS-UHFFFAOYSA-L
Roles Classification
Biological Role:
nicotinic antagonist  An antagonist at the nicotinic cholinergic receptor.
Applications:
nicotinic antagonist  An antagonist at the nicotinic cholinergic receptor.
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.
ChEBI Ontology
Outgoing Relation(s)
atracurium besylate (CHEBI:2915) has part atracurium (CHEBI:2914)
atracurium besylate (CHEBI:2915) has role muscle relaxant (CHEBI:51371)
atracurium besylate (CHEBI:2915) has role nicotinic antagonist (CHEBI:48878)
atracurium besylate (CHEBI:2915) is a organosulfonate salt (CHEBI:64382)
atracurium besylate (CHEBI:2915) is a quaternary ammonium salt (CHEBI:35273)
Incoming Relation(s)
cisatracurium besylate (CHEBI:3721) is a atracurium besylate (CHEBI:2915)
IUPAC Name 
2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate
INNs  Source
atracurium besilateKEGG DRUG
atracurii besilasChemIDplus
besilate d'atracuriumChemIDplus
besilato de atracurioChemIDplus
Manual XrefsDatabases
D00758KEGG DRUG
DB00732DrugBank
DE2655883Patent
US4179507Patent
Registry NumbersSources
Beilstein:3535417Beilstein
CAS:64228-81-5KEGG DRUG
CAS:64228-81-5ChemIDplus