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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281293
LIPID MAPS ID:	LMPK12130053
CHEBI ID:	1749
KEGG ID:	C08722
MetaCyc ID:	CPD-7034
Plant Metabolite Hub(Pmhub):	MS000020137

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