Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42490
Common Name:	2-Methylfuran
Systematic Name:	2-methylfuran
RefMet Name:	2-Methylfuran
Synonyms:	[PubChem Synonyms]
Exact Mass:	82.0419 (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:	C5H6O
InChIKey:	VQKFNUFAXTZWDK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Heteroaromatic compounds [C0004144]
ClassyFire subclass:	Heteroaromatic compounds [C0004144]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	Cc1ccco1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10797
CHEBI ID:	88912
HMDB ID:	HMDB0013749
Chemspider ID:	10340
EPA CompTox DB:	DTXCID405611
Plant Metabolite Hub(Pmhub):	MS000016698

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