Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67437
Common Name:	Chelerythrine
Systematic Name:	1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Synonyms:	Toddalin; Chelerythrine hydroxide; EINECS 251-930-0 [PubChem Synonyms]
Exact Mass:	348.1236 (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:	C21H18NO4
InChIKey:	LLEJIEBFSOEYIV-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Benzophenanthridine alkaloids [C0002665]
ClassyFire subclass:	Quaternary benzophenanthridine alkaloids [C0002669]
ClassyFire direct parent:	Quaternary benzophenanthridine alkaloids [C0002669]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[n+]1cc2c(ccc(c2OC)OC)c2ccc3cc4c(cc3c12)OCO4
Studies:	-

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Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	5
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	311.98 Å3 molecule-1
Toplogical Polar Sufrace Area:	44.94 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	4.02
Molar Refractivity:	100.21
Fraction sp3 Carbons:	0.19
sp3 Carbons:	4

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