Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69841
Common Name:	Chelilutine
Systematic Name:	1,2,4-trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
RefMet Name:	Chelilutine
Synonyms:	C12229; AC1L9F2E [PubChem Synonyms]
Exact Mass:	378.1341 (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:	C22H20NO5
InChIKey:	LZJHNXHYKRKCDZ-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]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[n+]1cc2c(c3ccc4cc5c(cc4c13)OCO5)c(cc(c2OC)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443720
KEGG ID:	C12229
NP-MRD ID(NMR):	NP0023965
Plant Metabolite Hub(Pmhub):	MS000022943

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