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atracurium

PropertiesImage
MNX_IDMNXM1585597 Image of MNXM1585597
referencechebi:2914
formulaC53H72N2O12
global charge2
mol weight929.161
InChIKeyYXSLJKQTIDHPOT-UHFFFAOYSA-N
InChIInChI=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
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
MNX internals
InChI (mnx)InChI=1/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/t42?,43?,54?,55? Image of MNXM1585597
SMILES (mnx)[CH3:1][N+:54]1([CH2:24][CH2:20][C:52](=[O:56])[O:66][CH2:26][CH2:12][CH2:11][CH2:13][CH2:27][O:67][C:53]([CH2:21][CH2:25][N+:55]2([CH3:2])[CH2:23][CH2:19][c:39]3[cH:33][c:49]([O:63][CH3:8])[c:51]([O:65][CH3:10])[cH:35][c:41]3[CH:43]2[CH2:29][c:37]2[cH:15][cH:17][c:45]([O:59][CH3:4])[c:47]([O:61][CH3:6])[cH:31]2)=[O:57])[CH2:22][CH2:18][c:38]2[cH:32][c:48]([O:62][CH3:7])[c:50]([O:64][CH3:9])[cH:34][c:40]2[CH:42]1[CH2:28][c:36]1[cH:14][cH:16][c:44]([O:58][CH3:3])[c:46]([O:60][CH3:5])[cH:30]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:2914
chebi:2914
YXSLJKQTIDHPOT-UHFFFAOYSA-N 		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
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

seed.compound:cpd04718
seedM:cpd04718
kegg.compound:C07548
keggC:C07548
vmhM:atrc
vmhM:atrc
vmhmetabolite:atrc
vmhmetabolite:atrc
YXSLJKQTIDHPOT-UHFFFAOYSA-N 		Atracurium
hmdb:HMDB0014870
YXSLJKQTIDHPOT-UHFFFAOYSA-N 		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
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
Atracurium besilate
Atracurium besylate
Atracurium dibesylate
BW 33a
BW-33a
BW33a
Besilate, atracurium
Glaxo wellcome brand OF atracurium besilate
Pisa brand OF atracurium besilate
Relatrac
Tracrium
Wellcome brand OF atracurium besilate
atracurium

hmdb:HMDB14870
chebi:340391
chebi:406485
keggC:M_C07548
seedM:M_cpd04718
vmhM:M_atrc 		secondary/obsolete/fantasy identifier