Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38489
Common Name:	N1-Methyl-2-pyridone-5-carboxamide
Systematic Name:	1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
RefMet Name:	N1-Methyl-2-pyridone-5-carboxamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	152.0586 (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:	C7H8N2O2
InChIKey:	JLQSXXWTCJPCBC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridinecarboxylic acids and derivatives [C0001322]
ClassyFire direct parent:	Nicotinamides [C0002253]
SMILES:	Cn1cc(ccc1=O)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:	69698
CHEBI ID:	27410
HMDB ID:	HMDB0004193
KEGG ID:	C05842
Chemspider ID:	62899
METLIN ID:	7025
Plant Metabolite Hub(Pmhub):	MS000018897
PhytoHub ID:	PHUB002558

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	135.42 Å3 molecule-1
Toplogical Polar Sufrace Area:	65.09 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	0.38
Molar Refractivity:	40.31
Fraction sp3 Carbons:	0.14
sp3 Carbons:	1

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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