Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69051
Common Name:	Frutinone A
Systematic Name:	chromeno[4,3-b]chromene-6,7-dione
RefMet Name:	Frutinone A
Synonyms:	C09008; AC1L9C0Q; chromeno[3,2-c]chromene-6,7-dione; chromeno[4,3-b]chromene-6,7-dione [PubChem Synonyms]
Exact Mass:	264.0423 (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:	C16H8O4
InChIKey:	RFWULRHBGYKEEZ-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Coumarins and derivatives [C0000145]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	c1ccc2c(c1)c(=O)c1c(c3ccccc3oc1=O)o2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441965
KEGG ID:	C09008
EPA CompTox DB:	DTXCID40282787
Plant Metabolite Hub(Pmhub):	MS000020377

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