Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37695
Common Name:	4-Oxo-4-(3-pyridyl)-butanamide
Systematic Name:	4-oxo-4-(pyridin-3-yl)butanamide
RefMet Name:	4-Oxo-4-(3-pyridyl)-butanamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	178.0742 (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:	C9H10N2O2
InChIKey:	DJEKVKGYYASXCW-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:	c1cc(cnc1)C(=O)CCC(=O)N
Studies:	Available studies (via RefMet name)

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PubChem CID:	435
CHEBI ID:	166502
HMDB ID:	HMDB0001267
Chemspider ID:	422
METLIN ID:	6122
MetaCyc ID:	CPD-3190

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