Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44484
Common Name:	Bergapten
Systematic Name:	5-methoxy-2H-furo[3,2-g]chromen-2-one
RefMet Name:	Bergapten
Synonyms:	[PubChem Synonyms]
Exact Mass:	216.0423 (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:	C12H8O4
InChIKey:	BGEBZHIAGXMEMV-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Other flavonoids
Massbank MS spectra:	View MS spectra
SMILES:	COc1c2ccc(=O)oc2cc2c1cco2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2355
CHEBI ID:	18293
HMDB ID:	HMDB0030637
KEGG ID:	C01557
Chemspider ID:	2265
BMRB ID:	bmse000758
MetaCyc ID:	5-METHOXYFURANOCOUMARIN
Plant Metabolite Hub(Pmhub):	MS000002786
PhytoHub ID:	PHUB000237

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