You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:42:51 UTC
Update Date2019-07-23 06:14:44 UTC
HMDB IDHMDB0033940
Secondary Accession Numbers
  • HMDB33940
Metabolite Identification
Common NameVignafuran
DescriptionVignafuran belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Thus, vignafuran is considered to be a flavonoid lipid molecule. Vignafuran is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Vignafuran has been detected, but not quantified in, a few different foods, such as cowpea, hyacinth beans, and pulses. This could make vignafuran a potential biomarker for the consumption of these foods.
Structure
Data?1563862484
Synonyms
ValueSource
2-(4-Hydroxy-2-methoxyphenyl)-6-methoxybenzofuranHMDB
Chemical FormulaC16H14O4
Average Molecular Weight270.28
Monoisotopic Molecular Weight270.089208936
IUPAC Name3-methoxy-4-(6-methoxy-1-benzofuran-2-yl)phenol
Traditional Namevignafuran
CAS Registry Number57800-41-6
SMILES
COC1=CC2=C(C=C(O2)C2=C(OC)C=C(O)C=C2)C=C1
InChI Identifier
InChI=1S/C16H14O4/c1-18-12-5-3-10-7-16(20-14(10)9-12)13-6-4-11(17)8-15(13)19-2/h3-9,17H,1-2H3
InChI KeyYCDZKMJZSGRQML-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
  • 2-phenylbenzofuran
  • Phenylbenzofuran
  • Methoxyphenol
  • Benzofuran
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen 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 Solubility0.05 g/LALOGPS
logP3.75ALOGPS
logP3.08ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.02ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.82 m³·mol⁻¹ChemAxon
Polarizability28.93 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, Positivesplash10-05du-0290000000-678fa416099de46093ceSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-4389000000-5d90f43e105e7f56d417Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-71534b7080646d7d8e9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-8185285362e1affaba28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07ko-2390000000-980b6e9eeee3c2e9215aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-1acc694e6728a2a1b386Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-8ade677fac31f22d914bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-3970000000-735d4798d1e49e43da9eSpectrum
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 IDFDB012147
KNApSAcK IDC00002414
Chemspider ID390527
KEGG Compound IDC08993
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441958
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.. .