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

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devapamil

	Properties	Image
MNX_ID	MNXM49222
reference	chebi:34673
formula	C₂₆H₃₆N₂O₃
global charge	0
mol weight	424.585
InChIKey	VMVKIDPOEOLUFS-UHFFFAOYSA-N
InChI	InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3
SMILES	COC1=CC=CC(CCN(C)CCCC(C#N)(C2=CC(OC)=C(OC)C=C2)C(C)C)=C1

MNX internals

InChI (mnx)	InChI=1/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t26?
SMILES (mnx)	[CH3:1][CH:20]([CH3:2])[C:26]([CH2:14][CH2:8][CH2:15][N:28]([CH3:3])[CH2:16][CH2:13][C:21]1=[CH:17][C:23]([O:29][CH3:4])=[CH:10][CH:7]=[CH:9]1)([C:19]#[N:27])[C:22]1=[CH:18][C:25]([O:31][CH3:6])=[C:24]([O:30][CH3:5])[CH:12]=[CH:11]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:34673 chebi:34673 VMVKIDPOEOLUFS-UHFFFAOYSA-N	devapamil 2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-((m-methoxyphenethyl)methylamino)valeronitrile 2-(3,4-dimethoxyphenyl)-2-isopropyl-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}pentanenitrile devapamilo devapamilum
seed.compound:cpd09590 seedM:cpd09590 kegg.compound:C13763 keggC:C13763 VMVKIDPOEOLUFS-UHFFFAOYSA-N VMVKIDPOEOLUFS-UHFFFAOYSA-O	Devapamil
hmdb:HMDB0251074 VMVKIDPOEOLUFS-UHFFFAOYSA-N	Devazepide 2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-((2-(3-methoxyphenyl)ethyl)(methyl)amino)pentanenitrile 2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-((m-methoxyphenethyl)methylamino)valeronitrile 2-(3,4-dimethoxyphenyl)-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile Devapamilo Devapamilum devapamil
keggC:M_C13763 seedM:M_cpd09590	secondary/obsolete/fantasy identifier