Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67157
Common Name:	1-methylnicotinamide
Systematic Name:	3-(Aminocarbonyl)-1-methylpyridinium
RefMet Name:	1-Methyl nicotinamide
Synonyms:	Trigonellinamide; 1-methylnicotinamide, N(1)-Methylnicotinamide, 3-carbamoyl-1-methylpyridinium, N1-Methylnicotinamide [PubChem Synonyms]
Exact Mass:	137.0715 (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:	C7H9N2O
InChIKey:	LDHMAVIPBRSVRG-UHFFFAOYSA-O
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridinecarboxylic acids and derivatives [C0001322]
ClassyFire direct parent:	Nicotinamides [C0002253]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[n+]1cccc(c1)C(=O)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	457
CHEBI ID:	16797
HMDB ID:	HMDB0000699
KEGG ID:	C02918
NP-MRD ID(NMR):	NP0000742
Plant Metabolite Hub(Pmhub):	MS000007677

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	127.95 Å3 molecule-1
Toplogical Polar Sufrace Area:	46.97 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	0.25
Molar Refractivity:	38.27
Fraction sp3 Carbons:	0.14
sp3 Carbons:	1

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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