RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118187
RefMet name	Acipimox
Systematic name	6-methyl-1-oxido-pyrazin-1-ium-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	154.037843 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H6N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	152113 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H6N2O3/c1-4-2-7-3-5(6(9)10)8(4)11/h2-3H,1H3,(H,9,10)
InChIKey	DJQOOSBJCLSSEY-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cnc(c[n+]1[O-])C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Diazines
Sub Class	Pyrazine carboxylic acids
Distribution of Acipimox in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Acipimox
External Links
Pubchem CID	5310993
ChEBI ID	94688
HMDB ID	HMDB0247941
ChEMBL DB	CHEMBL345714
Drugbank DB	DB09055
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)