Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67687
Common Name:	Phenylethylmalonamide
Systematic Name:	2-ethyl-2-phenyl-propanediamide
RefMet Name:	Phenylethylmalonamide
Synonyms:	2-Ethyl-2-phenylmalonamide; PEMA; Propanediamide, 2-ethyl-2-phenyl-; Phenylethylmalondiamide; 2-ETHYL-2-PHENYLPROPANEDIAMIDE [PubChem Synonyms]
Exact Mass:	206.1055 (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:	C11H14N2O2
InChIKey:	JFZHPFOXAAIUMB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylacetamides [C0002363]
ClassyFire direct parent:	Phenylacetamides [C0002363]
MoNA MS spectra:	View MS spectra
SMILES:	CCC(c1ccccc1)(C(=O)N)C(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23611
HMDB ID:	HMDB0245113
KEGG ID:	C07499
Plant Metabolite Hub(Pmhub):	MS000001956

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