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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:57:52 UTC
Update Date2019-07-23 06:34:07 UTC
HMDB IDHMDB0041294
Secondary Accession Numbers
  • HMDB41294
Metabolite Identification
Common Name6-Methoxy-alpha-pyrufuran
Description6-Methoxy-alpha-pyrufuran belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. 6-Methoxy-alpha-pyrufuran is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 6-methoxy-alpha-pyrufuran has been detected, but not quantified in, fruits and medlars. This could make 6-methoxy-alpha-pyrufuran a potential biomarker for the consumption of these foods.
Structure
Data?1563863647
Synonyms
ValueSource
6-Methoxy-a-pyrufuranGenerator
6-Methoxy-α-pyrufuranGenerator
1,3,4,6-Tetramethoxy-2-dibenzofuranolHMDB
2-Hydroxy-1,3,4,6-tetramethoxydibenzofuranHMDB
Chemical FormulaC16H16O6
Average Molecular Weight304.2946
Monoisotopic Molecular Weight304.094688244
IUPAC Name3,5,6,10-tetramethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaen-4-ol
Traditional Name6-methoxy-α-pyrufuran
CAS Registry Number167278-44-6
SMILES
COC1=CC=CC2=C1OC1=C(OC)C(OC)=C(O)C(OC)=C21
InChI Identifier
InChI=1S/C16H16O6/c1-18-9-7-5-6-8-10-13(19-2)11(17)15(20-3)16(21-4)14(10)22-12(8)9/h5-7,17H,1-4H3
InChI KeyZUMWPOBUQWYISM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassDibenzofurans
Direct ParentDibenzofurans
Alternative Parents
Substituents
  • Dibenzofuran
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP2.59ALOGPS
logP2.22ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)8.03ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area70.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity79.06 m³·mol⁻¹ChemAxon
Polarizability31.06 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-022i-0191000000-e3758c86e73d41b05311Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-03l0-1019000000-11c0eb8d57e455788e6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0019000000-7fc07a6d2472985e8ccbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0049000000-f0fcef7090aa07c681f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-2190000000-2ce2030670bde5054755Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-125f8494bba0b7b95e44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0049000000-10ce157d43f467baf597Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-4890000000-fd3324261428ab2335abSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021211
KNApSAcK IDC00002401
Chemspider ID390387
KEGG Compound IDC08761
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441795
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .