Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44016
Common Name:	2-Ethyl-5-methylfuran
Systematic Name:	2-ethyl-5-methylfuran
RefMet Name:	2-Ethyl-5-methylfuran
Synonyms:	[PubChem Synonyms]
Exact Mass:	110.0732 (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:	C7H10O
InChIKey:	NBXLPPVOZWYADY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Heteroaromatic compounds [C0004144]
ClassyFire subclass:	Heteroaromatic compounds [C0004144]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CCc1ccc(C)o1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	74346
HMDB ID:	HMDB0029728
Chemspider ID:	66942
Natural Products Atlas ID:	NP011916
EPA CompTox DB:	DTXCID2091330

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