RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0037029
RefMet name	1-Nitronaphthalene
Systematic name	1-nitronaphthalene
Synonyms	PubChem Synonyms
Exact mass	173.047679 (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	C10H7NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	54920 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKey	RJKGJBPXVHTNJL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)cccc2[N+](=O)[O-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Naphthalenes
Sub Class	Naphthalenes
Distribution of 1-Nitronaphthalene 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 1-Nitronaphthalene
External Links
Pubchem CID	6849
ChEBI ID	34104
KEGG ID	C14040
HMDB ID	HMDB0062188
EPA CompTox	DTXCID70978
Spectral data for 1-Nitronaphthalene standards
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 1-Nitronaphthalene

Rxn ID	KEGG Reaction	Enzyme
R07021	1-Nitronaphthalene + NADPH + Oxygen + H+ <=> 1-Nitronaphthalene-7,8-oxide + NADP+ + H2O	1-nitronaphthalene, NADPH:oxygen oxidoreductase (RH-hydroxylating or -epoxidizing)
R07022	1-Nitronaphthalene + NADPH + Oxygen + H+ <=> 1-Nitronaphthalene-5,6-oxide + NADP+ + H2O	1-nitronaphthalene, NADPH:oxygen oxidoreductase (RH-hydroxylating or -epoxidizing)

Table of KEGG human pathways containing 1-Nitronaphthalene

Pathway ID	Human Pathway	# of reactions
hsa00980	Metabolism of xenobiotics by cytochrome P450	2