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
ClassyFire class:	Amaryllidaceae alkaloids
ClassyFire subclass:	Norbelladine-type amaryllidaceae alkaloids
ClassyFire direct parent:	Norbelladine-type amaryllidaceae alkaloids
SMILES:	CN(CCc1ccc(cc1)OC)Cc1ccc(c(c1)OC)OC
Studies:	Available studies (via RefMet name)

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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

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	312.27 Å3 molecule-1
Toplogical Polar Sufrace Area:	30.93 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	3.67
Molar Refractivity:	93.07
Fraction sp3 Carbons:	0.37
sp3 Carbons:	7

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.