Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68935
Common Name:	beta-Cotonefuran
Systematic Name:	4,6,7,8-tetramethoxydibenzofuran-3-ol
RefMet Name:	beta-Cotonefuran
Synonyms:	AC1L9BND; C08740; 4,6,7,8-tetramethoxydibenzofuran-3-ol [PubChem Synonyms]
Exact Mass:	304.0947 (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:	C16H16O6
InChIKey:	NUNJCHKNADZUSZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzofurans [C0000301]
ClassyFire subclass:	Dibenzofurans [C0000015]
ClassyFire direct parent:	Dibenzofurans [C0000015]
SMILES:	COc1cc2c3ccc(c(c3oc2c(c1OC)OC)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441781
KEGG ID:	C08740
EPA CompTox DB:	DTXCID40282722
Plant Metabolite Hub(Pmhub):	MS000020149

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