Metabolomics Structure Database

 
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:
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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External database links:

PubChem CID:2703
KEGG ID:C12227
NP-MRD ID(NMR):NP0023961
Plant Metabolite Hub(Pmhub):MS000014045

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

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