Preferred Name |
atracurium |
|
Synonyms |
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] ATRACURIUM Atracurium 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 |
|
Definitions |
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. |
|
ID |
http://purl.obolibrary.org/obo/CHEBI_2914 |
|
charge |
+2 |
|
database_cross_reference |
LINCS:LSM-5147 PMID:15225721 KEGG:C07548 Wikipedia:Atracurium Drug_Central:259 CAS:64228-79-1 DrugBank:DB00732 Beilstein:1523633 PMID:11123992 |
|
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. |
|
formula |
C53H72N2O12 |
|
has_alternative_id |
CHEBI:340391 CHEBI:406485 |
|
has_exact_synonym |
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] ATRACURIUM Atracurium |
|
has_obo_namespace |
chebi_ontology |
|
has_related_synonym |
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 |
|
id |
CHEBI:2914 |
|
in_subset | ||
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 |
|
label |
atracurium |
|
mass |
929.14500 |
|
monoisotopicmass |
928.50743 |
|
notation |
CHEBI:2914 |
|
prefLabel |
atracurium |
|
RO_0000087 | ||
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 |
|
subClassOf |