phenoxy radical VI (PAMDB120056)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120056
Identification
Name: phenoxy radical VI
Description:The pathway presented in this study has several phenoxy radicals as intermediates in intermediate reaction steps and the compounds are named phenoxy radical I to VIII.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C15H12O6
Average Molecular Weight: 288.256
Monoisotopic Molecular Weight: 288.0634
InChI Key: WNOROHFPPLKOAH-UHFFFAOYSA-N
InChI:InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)14(21-19)15-13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C1(C=C(O)C=CC=1C(OO)C2(OC3(C(C(=O)2)=CC=C(O)C=3)))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as aurone flavonoids. These are flavonoids containing a 2-Benzylidene-1-benzofuran-3-one based core. Aurone flavonoids provide the bright yellow color of some important ornamental flowers, such as snapdragon (Antirrhinum majus).
Kingdom Organic compounds
Super ClassPhenylpropanoids and polyketides
Class Aurone flavonoids
Sub ClassNot Available
Direct Parent Aurone flavonoids
Alternative Parents
Substituents
  • Aurone
  • Coumaran
  • Benzofuran
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Ketone
  • Hydroperoxide
  • Alkyl hydroperoxide
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Peroxol
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a phenol (CPD-12032)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer45479352 PubChem
Molecular Weight288.255 g/molPubChem
XLogP3-AA1.7 PubChem
Hydrogen Bond Donor Count3 PubChem
Hydrogen Bond Acceptor Count6 PubChem
Rotatable Bond Count3 PubChem
Exact Mass288.063 g/molPubChem
Monoisotopic Mass288.063 g/molPubChem
Topological Polar Surface Area96.2 A^2PubChem
Heavy Atom Count21 PubChem
Formal Charge0 PubChem
Complexity378 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count2 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
phenoxy radical VIII + Hydrogen peroxide → phenoxy radical VI + Water
phenoxy radical VII + Hydrogen peroxide + Hydrogen ion → phenoxy radical VI + Water
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM45479352