CHEBI:2914 - atracurium

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ChEBI Name atracurium
ChEBI ID CHEBI:2914
Definition A diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:406485, CHEBI:340391
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Formula C53H72N2O12
Net Charge +2
Average Mass 929.14500
Monoisotopic Mass 928.50743
InChI InChI=1S/C53H72N2O12/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/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2
InChIKey YXSLJKQTIDHPOT-UHFFFAOYSA-N
SMILES 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): 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.
nicotinic antagonist
An antagonist at the nicotinic cholinergic receptor.
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ChEBI Ontology
Outgoing atracurium (CHEBI:2914) has role muscle relaxant (CHEBI:51371)
atracurium (CHEBI:2914) has role nicotinic antagonist (CHEBI:48878)
atracurium (CHEBI:2914) is a diester (CHEBI:51307)
atracurium (CHEBI:2914) is a quaternary ammonium ion (CHEBI:35267)
Incoming atracurium besylate (CHEBI:2915) has part atracurium (CHEBI:2914)
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]
Synonyms Sources
1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium ChEMBL
ATRACURIUM ChEMBL
Atracurium KEGG COMPOUND
Manual Xrefs Databases
259 DrugCentral
Atracurium Wikipedia
C07548 KEGG COMPOUND
DB00732 DrugBank
LSM-5147 LINCS
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Registry Numbers Types Sources
1523633 Beilstein Registry Number Beilstein
64228-79-1 CAS Registry Number ChemIDplus
64228-79-1 CAS Registry Number DrugBank
Citations Waiting for Citations Types Sources
11123992 PubMed citation ChEMBL
15225721 PubMed citation ChEMBL
Last Modified
22 February 2017