Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	60780
Common Name:	(S)-diethylpropion
Systematic Name:	(2S)-2-(diethylamino)-1-phenylpropan-1-one
RefMet Name:	Diethylpropion
Synonyms:	(2S)-diethylpropion; (S)-alpha-benzoyltriethylamine; (S)-alpha-diethylaminopropiophenone; (S)-amfepramone [PubChem Synonyms]
Exact Mass:	205.1467 (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:	C13H19NO
InChIKey:	XXEPPPIWZFICOJ-NSHDSACASA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alkyl-phenylketones [C0004298]
MoNA MS spectra:	View MS spectra
SMILES:	CCN(CC)[C@@H](C)C(=O)c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	667427
CHEBI ID:	59747
HMDB ID:	HMDB0015072
Plant Metabolite Hub(Pmhub):	MS000001388

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