RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0113245
RefMet name	MTIC
Systematic name	5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide
Synonyms	PubChem Synonyms
Exact mass	168.075959 (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	C5H8N6O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	66005 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2H,1H3,(H2,6,12)(H,7,10)(H,8,9)
InChIKey	MVBPAIHFZZKRGD-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN/N=N\c1c(C(=O)N)nc[nH]1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Carboxylic acids
Sub Class	Carboxylic acids
Distribution of MTIC 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 MTIC
External Links
Pubchem CID	76953
ChEBI ID	72568
KEGG ID	C16250
HMDB ID	HMDB0254938
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)