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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:38:49 UTC
Update Date2019-01-11 20:00:12 UTC
HMDB IDHMDB0041016
Secondary Accession Numbers
  • HMDB41016
Metabolite Identification
Common NameEriobofuran
DescriptionEriobofuran is found in fruits. Phytoalexin from the leaves of Eriobotrya japonica (loquat).
Structure
Data?1547236812
Synonyms
ValueSource
2,4-Dimethoxydibenzofuran-3-olKegg
2,4-Dimethoxy-3-dibenzofuranol, 9ciHMDB
3-Hydroxy-2,4-dimethoxydibenzofuranHMDB
Chemical FormulaC14H12O4
Average Molecular Weight244.2427
Monoisotopic Molecular Weight244.073558872
IUPAC Name4,6-dimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-ol
Traditional Nameeriobofuran
CAS Registry Number97218-06-9
SMILES
COC1=C(O)C(OC)=C2OC3=CC=CC=C3C2=C1
InChI Identifier
InChI=1S/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3
InChI KeyIPAVEOUAXMIIKX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dibenzofurans. These 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
StateSolid
Experimental Properties
PropertyValueReference
Melting Point157 - 158 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.099 g/LALOGPS
logP2.86ALOGPS
logP2.53ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)7.55ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.13 m³·mol⁻¹ChemAxon
Polarizability25.29 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r6-0190000000-f0582ab3a9c73946d150JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-6497000000-6faa2a9320d96cf106e1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-6dff0359394239c4dd72JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-1b5ff73febe2e3fd9c33JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0095-3940000000-4576da082fad72a3fc54JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-a76c331f4442ea99d85cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-0e08ddef036aba329160JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06dj-0910000000-47dae8e5901fce2f967eJSpectraViewer | MoNA
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
FoodDB IDFDB020880
KNApSAcK IDC00002397
Chemspider ID155743
KEGG Compound IDC08743
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound178939
PDB IDNot Available
ChEBI 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.. .