Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201116
Common Name:	1-(4-Methoxyphenyl)-1-penten-3-one
Systematic Name:	(E)-1-(4-methoxyphenyl)pent-1-en-3-one
RefMet Name:	1-(4-Methoxyphenyl)-1-penten-3-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	190.0994 (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:	C12H14O2
InChIKey:	SLDQOBRACOQXGE-QPJJXVBHSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenol ethers
ClassyFire subclass:	Anisoles
ClassyFire direct parent:	Anisoles
Massbank MS spectra:	View MS spectra
SMILES:	CCC(=O)/C=C/c1ccc(cc1)OC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5803450
HMDB ID:	HMDB0030905
Chemspider ID:	4707135

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