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

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papaverine

	Properties	Image
MNX_ID	MNXM12584
reference	chebi:28241
formula	C₂₀H₂₁NO₄
global charge	0
mol weight	339.391
InChIKey	XQYZDYMELSJDRZ-UHFFFAOYSA-N
InChI	InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
SMILES	COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C32)C=C1

MNX internals

InChI (mnx)	InChI=1/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
SMILES (mnx)	[CH3:1][O:22][C:17]1=[C:18]([O:23][CH3:2])[CH:10]=[C:13]([CH2:9][C:16]2=[N:21][CH:8]=[CH:7][C:14]3=[CH:11][C:19]([O:24][CH3:3])=[C:20]([O:25][CH3:4])[CH:12]=[C:15]32)[CH:5]=[CH:6]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
Identifier	Description
reactome:R-ALL-3296412 reactomeM:R-ALL-3296412 CHEBI:28241 chebi:28241 XQYZDYMELSJDRZ-UHFFFAOYSA-N	papaverine 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline
kegg.compound:C06533 keggC:C06533 XQYZDYMELSJDRZ-UHFFFAOYSA-N	Papaverine
kegg.drug:D07425 keggD:D07425 XQYZDYMELSJDRZ-UHFFFAOYSA-N	Papaverine (BAN) Mesotina (TN)
seed.compound:cpd03942 seedM:cpd03942 XQYZDYMELSJDRZ-UHFFFAOYSA-N	Papaverine 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline n-methyltetrahydropapaverine papaverine
hmdb:HMDB0015245 XQYZDYMELSJDRZ-UHFFFAOYSA-N	Papaverine 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline Cerespan Chlorhydrate de papaverine Hydrochloride, papaverine Mesotina Papavarine chlorhydrate Papaverin Papaverine chlorohydrate Papaverine hydrochloride Papaverine monohydrochloride Papaverinium chloride Pavabid Pavatym papaverine
metacyc.compound:CPD-15742 metacycM:CPD-15742 XQYZDYMELSJDRZ-UHFFFAOYSA-N	papaverine 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline n-methyltetrahydropapaverine
hmdb:HMDB15245 chebi:25852 chebi:7918 keggC:M_C06533 keggD:M_D07425 seedM:M_cpd03942	secondary/obsolete/fantasy identifier