MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

Feedback

dexverapamil

	Properties	Image
MNX_ID	MNXM155221
reference	chebi:77734
formula	C₂₇H₃₈N₂O₄
global charge	0
mol weight	454.611
InChIKey	SGTNSNPWRIOYBX-HHHXNRCGSA-N
InChI	InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
SMILES	COC1=C(OC)C=C(CCN(C)CCC[C@](C#N)(C2=CC(OC)=C(OC)C=C2)C(C)C)C=C1

MNX internals

InChI (mnx)	InChI=1/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
SMILES (mnx)	[CH3:1][CH:20]([CH3:2])[C@@:27]([CH2:14][CH2:8][CH2:15][N:29]([CH3:3])[CH2:16][CH2:13][C:21]1=[CH:17][C:25]([O:32][CH3:6])=[C:23]([O:30][CH3:4])[CH:11]=[CH:9]1)([C:19]#[N:28])[C:22]1=[CH:18][C:26]([O:33][CH3:7])=[C:24]([O:31][CH3:5])[CH:12]=[CH:10]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:77734 chebi:77734 SGTNSNPWRIOYBX-HHHXNRCGSA-N	dexverapamil (+)-(2R)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile (+)-(R)-5-((3,4-dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile (+)-(R)-verapamil (+)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile (+)-3-(3,4-dimethoxyphenyl)-6-((5,6-dimethoxyphenethyl)methylamino)hexane-3-carbonitrile (+)-verapamil (2R)-(+)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile (2R)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile (R)-(+)-verapamil (R)-verapamil dexverapamilo dexverapamilum
CHEBI:77737 chebi:77737 SGTNSNPWRIOYBX-HHHXNRCGSA-O	dexverapamil(1+) (4R)-4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium (R)-verapamil(1+)