Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42717
Common Name:	Pyrazinamide
Systematic Name:	pyrazine-2-carboxamide
RefMet Name:	Pyrazinamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	123.0433 (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:	C5H5N3O
InChIKey:	IPEHBUMCGVEMRF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrazines [C0000067]
ClassyFire direct parent:	Pyrazinecarboxamides [C0002085]
MoNA MS spectra:	View MS spectra
SMILES:	c1cnc(cn1)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:	1046
CHEBI ID:	45285
HMDB ID:	HMDB0014483
KEGG ID:	C01956
Chemspider ID:	1017
MetaCyc ID:	PYRAZINAMIDE
EPA CompTox DB:	DTXCID801215
Plant Metabolite Hub(Pmhub):	MS000000895

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