Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201130
Common Name:	7-Diethylamino-4-methylcoumarin
Systematic Name:	7-(diethylamino)-4-methyl-chromen-2-one
RefMet Name:	7-Diethylamino-4-methylcoumarin
Synonyms:	[PubChem Synonyms]
Exact Mass:	231.1259 (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:	C14H17NO2
InChIKey:	AFYCEAFSNDLKSX-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Coumarins and derivatives
ClassyFire direct parent:	Coumarins and derivatives
MoNA MS spectra:	View MS spectra
SMILES:	CCN(CC)c1ccc2c(C)cc(=O)oc2c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7050
CHEBI ID:	51938
Chemspider ID:	6783
Plant Metabolite Hub(Pmhub):	MS000007908

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