Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42474
Common Name:	Bergaptol
Systematic Name:	5-hydroxy-2H-furo[3,2-g]chromen-2-one
RefMet Name:	Bergaptol
Synonyms:	[PubChem Synonyms]
Exact Mass:	202.0266 (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:	C11H6O4
InChIKey:	GIJHDGJRTUSBJR-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Furanocoumarins [C0000358]
ClassyFire direct parent:	5-hydroxypsoralens [C0002830]
SMILES:	c1cc(=O)oc2cc3c(cco3)c(c12)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5280371
CHEBI ID:	17377
HMDB ID:	HMDB0013679
KEGG ID:	C00758
Chemspider ID:	4444066
MetaCyc ID:	BERGAPTOL
EPA CompTox DB:	DTXCID00120055
Plant Metabolite Hub(Pmhub):	MS000016958

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