1-Nitronaphthalene-5,6-oxide (PAMDB000877)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB000877
Identification
Name: 1-Nitronaphthalene-5,6-oxide
Description:1-nitronaphthalene-5,6-oxide belongs to the class of Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. (inferred from compound structure)
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 4-Nitro-1a,7b-dihydronaphtho1,2-boxirene
Chemical Formula: C10H7NO3
Average Molecular Weight: 189.1675
Monoisotopic Molecular Weight: 189.042593095
InChI Key: GSAMVXYBVGOJMK-UHFFFAOYSA-N
InChI:InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H
CAS number: Not Available
IUPAC Name:5-nitro-1aH,7aH-naphtho[1,2-b]oxirene
Traditional IUPAC Name: 1-nitronaphthalene-5,6-oxide
SMILES:O=N(=O)C1=CC=CC2=C1C=CC1OC21
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
Kingdom Organic compounds
Super ClassBenzenoids
Class Naphthalenes
Sub ClassNitronaphthalenes
Direct Parent Nitronaphthalenes
Alternative Parents
Substituents
  • 1-nitronaphthalene
  • Organic nitro compound
  • Organic nitrite
  • C-nitro compound
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Ether
  • Oxirane
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.5 mg/mLALOGPS
logP1.94ALOGPS
logP2.1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.35 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.19 m3·mol-1ChemAxon
Polarizability17.55 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
1-Nitronaphthalene-5,6-oxide + Glutathione <> 1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene
1-Nitronaphthalene-5,6-oxide + Glutathione <> 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-ffe53170e5132b078b16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-0900000000-2e76c3415abc15a81b8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003u-1900000000-ffe1018b35ed8dabeff6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-62e5a9d85b5d08c95fe2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-9a731cbe6b91ef95ba31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r6-4900000000-edefa2f2aef7f0f80519View in MoNA
References
References:
  • Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB60331
Pubchem Compound ID11954051
Kegg IDC14800
ChemSpider ID10128346
Wikipedia IDNot Available
BioCyc IDNot Available

Enzymes

Protein Details
• GSH-dependent disulfide bond oxidoreductase
General function:
Not Available
Specific function:
Not Available
Gene Name:
yfcG
Locus Tag:
PA1033
Molecular weight:
24.5 kDa