RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156011
RefMet name	4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
Systematic name	4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
Synonyms	PubChem Synonyms
Exact mass	207.100777 (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	C10H13N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	41418 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
InChIKey	FLAQQSHRLBFIEZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN(CCCC(=O)c1cccnc1)N=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Carbonyl compounds
Sub Class	Aryl ketones
Distribution of 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone 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 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
External Links
Pubchem CID	47289
ChEBI ID	32692
KEGG ID	C16453
HMDB ID	HMDB0011603
Chemspider ID	43038
EPA CompTox	DTXCID70881
Spectral data for 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
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 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone

Rxn ID	KEGG Reaction	Enzyme
R09420	4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone + NADPH + H+ <=> 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + NADP+	carbonyl reductase
R09421	4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone + Oxygen + NADPH + H+ <=> 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone + H2O + NADP+	4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone + Oxygen + NADPH + H+ <=> 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone + H2O + NADP+
R09423	4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone + Oxygen + NADPH + H+ <=> 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone + H2O + NADP+	4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone + Oxygen + NADPH + H+ <=> 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone + H2O + NADP+

Table of KEGG human pathways containing 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone

Pathway ID	Human Pathway	# of reactions
hsa00980	Metabolism of xenobiotics by cytochrome P450	3