Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38281
Common Name:	Nicotinuric acid
Systematic Name:	2-(pyridin-3-ylformamido)acetic acid
RefMet Name:	Nicotinuric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	180.0535 (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:	C8H8N2O3
InChIKey:	ZBSGKPYXQINNGF-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	N-acyl-alpha amino acids [C0002402]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(cnc1)C(=O)NCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68499
CHEBI ID:	7563
HMDB ID:	HMDB0003269
KEGG ID:	C05380
Chemspider ID:	61774
METLIN ID:	1499
BMRB ID:	bmse000708
NP-MRD ID(NMR):	NP0000996
EPA CompTox DB:	DTXCID50129513
Plant Metabolite Hub(Pmhub):	MS000000439

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	158.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	79.29 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	0.18
Molar Refractivity:	44.70
Fraction sp3 Carbons:	0.12
sp3 Carbons:	1

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