Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43340
Common Name:	Papaverine
Systematic Name:	1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
Synonyms:	[PubChem Synonyms]
Exact Mass:	339.1471 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H21NO4
InChIKey:	XQYZDYMELSJDRZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isoquinolines and derivatives [C0002566]
ClassyFire subclass:	Benzylisoquinolines [C0000054]
ClassyFire direct parent:	Benzylisoquinolines [C0000054]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc(Cc2c3cc(c(cc3ccn2)OC)OC)cc1OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4680
CHEBI ID:	121716
HMDB ID:	HMDB0015245
KEGG ID:	C06533
Chemspider ID:	4518
EPA CompTox DB:	DTXCID603418
Plant Metabolite Hub(Pmhub):	MS000003529

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y