Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46878
Common Name:	2-Acetyl-5-methylfuran
Systematic Name:	1-(5-methylfuran-2-yl)ethan-1-one
RefMet Name:	2-Acetyl-5-methylfuran
Synonyms:	[PubChem Synonyms]
Exact Mass:	124.0524 (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:	C7H8O2
InChIKey:	KEFJLCGVTHRGAH-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Aryl alkyl ketones [C0003671]
SMILES:	Cc1ccc(C(=O)C)o1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14514
CHEBI ID:	562752
HMDB ID:	HMDB0035226
Chemspider ID:	13858
Natural Products Atlas ID:	NP011986
Plant Metabolite Hub(Pmhub):	MS000058389

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	116.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	30.21 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	1.79
Molar Refractivity:	33.45
Fraction sp3 Carbons:	0.29
sp3 Carbons:	2

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