Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	152113
Common Name:	Acipimox
Systematic Name:	5-carboxy-2-methylpyrazin-1-ium-1-olate
RefMet Name:	Acipimox
Synonyms:	[PubChem Synonyms]
Exact Mass:	154.0378 (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:	C6H6N2O3
InChIKey:	DJQOOSBJCLSSEY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrazines [C0000067]
ClassyFire direct parent:	Pyrazine carboxylic acids and derivatives [C0002265]
SMILES:	Cc1cnc(c[n+]1[O-])C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5310993
CHEBI ID:	94688
HMDB ID:	HMDB0247941
Drugbank ID:	DB09055
CHEMBL ID:	CHEMBL345714

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