RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108699
RefMet name	Acetylisoniazid
Systematic name	N-[(pyridin-4-yl)carbonyl]ethanehydrazonic acid
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	49561 (Download molfile/View MW Metabolite Database details)
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
SMILES	CC(=O)NNC(=O)c1ccncc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Pyridine alkaloids
Sub Class	Nicotinic acid alkaloids
Distribution of Acetylisoniazid 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 Acetylisoniazid
External Links
Pubchem CID	71602
ChEBI ID	7207
KEGG ID	C07585
HMDB ID	HMDB0041821
Chemspider ID	64672
Structural annotation level
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