Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51598
Common Name:	Dibenzofuran
Systematic Name:	dibenzo[b,d]furan
RefMet Name:	Dibenzofuran
Synonyms:	DBF [PubChem Synonyms]
Exact Mass:	168.0575 (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:	C12H8O
InChIKey:	TXCDCPKCNAJMEE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzofurans [C0000301]
ClassyFire subclass:	Dibenzofurans [C0000015]
ClassyFire direct parent:	Dibenzofurans [C0000015]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)c1ccccc1o2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	568
CHEBI ID:	28145
HMDB ID:	HMDB0251164
BMRB ID:	bmse000548
MetaCyc ID:	CPD-926
NP-MRD ID(NMR):	NP0002787
EPA CompTox DB:	DTXCID801993
Plant Metabolite Hub(Pmhub):	MS000016297

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