Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52997
Common Name:	Belladine
Systematic Name:	N-(3,4-dimethoxybenzyl)-2-(4-methoxyphenyl)-N-methylethanamine
RefMet Name:	Belladine
Synonyms:	Belladine [PubChem Synonyms]
Exact Mass:	315.1834 (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:	C19H25NO3
InChIKey:	LTXRLUQBZWBCGH-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Amaryllidaceae alkaloids [C0001775]
ClassyFire subclass:	Norbelladine-type amaryllidaceae alkaloids [C0004121]
ClassyFire direct parent:	Norbelladine-type amaryllidaceae alkaloids [C0004121]
SMILES:	CN(CCc1ccc(cc1)OC)Cc1ccc(c(c1)OC)OC
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441586
CHEBI ID:	3005
EPA CompTox DB:	DTXCID20282689
Plant Metabolite Hub(Pmhub):	MS000021284

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