RefMet Compound Details

MW structure	49561 (View MW Metabolite Database details)
RefMet name	Acetylisoniazid
Systematic name	N-[(pyridin-4-yl)carbonyl]ethanehydrazonic acid
SMILES	CC(=O)NNC(=O)c1ccncc1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	179.069477 (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	C8H9N3O2	View other entries in RefMet with this formula
InChI	InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)
InChIKey	CVBGNAKQQUWBQV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Nicotinic acid alkaloids
Sub Class	Pyridine alkaloids
Pubchem CID	71602
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Acetylisoniazid

Rxn ID	KEGG Reaction	Enzyme
R08248	Acetyl-CoA + Isoniazid <=> CoA + N-Acetylisoniazid	acetyl-CoA: isoniazid N-acetyltransferase
R08249	N-Acetylisoniazid + H2O <=> Acetylhydrazine + Isonicotinic acid	N-acetylisoniazid amidohydrolase

Table of KEGG human pathways containing Acetylisoniazid

Pathway ID	Human Pathway	# of reactions
hsa00983	Drug metabolism - other enzymes	2