CHEBI:2915 - atracurium besylate

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ChEBI Name atracurium besylate
ChEBI ID CHEBI:2915
Definition The bisbenzenesulfonate salt of atracurium.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formulae C53H72N2O12.(C6H5O3S)2
C65H82N2O18S2
Net Charge 0
Average Mass 1243.47900
Monoisotopic Mass 1242.500
InChI InChI=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
InChIKey XXZSQOVSEBAPGS-UHFFFAOYSA-L
SMILES [O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(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
Roles Classification
Biological Role(s): nicotinic antagonist
An antagonist at the nicotinic cholinergic receptor.
Application(s): 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.
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ChEBI Ontology
Outgoing 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 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 Sources
atracurii besilas ChemIDplus
atracurium besilate KEGG DRUG
besilate d'atracurium ChemIDplus
besilato de atracurio ChemIDplus
Manual Xrefs Databases
D00758 KEGG DRUG
DB00732 DrugBank
DE2655883 Patent
US4179507 Patent
View more database links
Registry Numbers Types Sources
3535417 Beilstein Registry Number Beilstein
64228-81-5 CAS Registry Number ChemIDplus
64228-81-5 CAS Registry Number KEGG DRUG
Last Modified
18 April 2012