Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53036
Common Name:	Canthin-6-one
Systematic Name:	6H-indolo[3,2,1-de][1,5]naphthyridin-6-one
RefMet Name:	Canthin-6-one
Synonyms:	6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one; Canthin-6-one [PubChem Synonyms]
Exact Mass:	220.0637 (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:	C14H8N2O
InChIKey:	ZERVJPYNQLONEK-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Indolonaphthyridine alkaloids [C0003805]
ClassyFire subclass:	Indolonaphthyridine alkaloids [C0003805]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	O=C1C=Cc2[n]ccc3c2[n]1c1ccccc13
Studies:	Available studies (via RefMet name)

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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