Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27141
Common Name:	Cephalocerone
Systematic Name:	4,5-Methylenedioxy-6-hydroxyaurone
RefMet Name:	Cephalocerone
Synonyms:	(Z)-4-Hydroxy-7-(phenylmethylene)-furo[3,2-e]-1,3-benzodioxol-8(7H)-one [PubChem Synonyms]
Exact Mass:	282.0528 (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:	C16H10O5
InChIKey:	KLYHONUCJQKOKE-SDQBBNPISA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Aurone flavonoids [PK1213]
SMILES:	c1ccc(cc1)/C=C /C(=O)c2c(cc(c3c2OCO3)O)O1
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