RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136625
RefMet name	Naphthalene
Systematic name	naphthalene
Synonyms	PubChem Synonyms
Exact mass	128.062600 (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	C10H8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	44039 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
InChIKey	UFWIBTONFRDIAS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2ccccc2c1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Naphthalenes
Sub Class	Naphthalenes
Distribution of Naphthalene 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 Naphthalene
External Links
Pubchem CID	931
ChEBI ID	16482
KEGG ID	C00829
HMDB ID	HMDB0029751
Chemspider ID	906
MetaCyc ID	NAPHTHALENE
EPA CompTox	DTXCID00913
Spectral data for Naphthalene 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 Naphthalene

Rxn ID	KEGG Reaction	Enzyme
R07000	Naphthalene + NADPH + Oxygen + H+ <=> (1R,2S)-Naphthalene 1,2-oxide + NADP+ + H2O	naphthalene, NADPH:oxygen oxidoreductase (RH-hydroxylating or -epoxidizing)
R07001	Naphthalene + NADPH + Oxygen + H+ <=> (1S,2R)-Naphthalene 1,2-oxide + NADP+ + H2O	Naphthalene, NADPH:oxygen oxidoreductase (RH-hydroxylating or -epoxidizing)

Table of KEGG human pathways containing Naphthalene

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