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CHEBI:2914 - atracurium
| Formula | C53H72N2O12 |
| Net Charge | +2 |
| Average Mass | 929.161 |
| Monoisotopic Mass | 928.50743 |
| 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 |
| 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 |
| Wikipedia |
|---|
| 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 (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 Relation(s) |
| 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 | Source |
|---|---|
| Atracurium | KEGG COMPOUND |
| 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 |
| Manual Xrefs | Databases |
|---|---|
| C07548 | KEGG COMPOUND |
| DB00732 | DrugBank |
| Atracurium | Wikipedia |
| LSM-5147 | LINCS |
| 259 | DrugCentral |
| Registry Numbers | Sources |
|---|---|
| Beilstein:1523633 | Beilstein |
| CAS:64228-79-1 | KEGG COMPOUND |
| CAS:64228-79-1 | DrugBank |
| CAS:64228-79-1 | ChemIDplus |
| Citations |
|---|