Record Information
Version1.0
Creation date2010-04-08 22:15:19 UTC
Update date2019-11-26 03:19:35 UTC
Primary IDFDB020880
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEriobofuran
DescriptionEriobofuran 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. Eriobofuran has been detected, but not quantified in, fruits and loquats (Eriobotrya japonica). This could make eriobofuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Eriobofuran.
CAS Number97218-06-9
Structure
Thumb
Synonyms
SynonymSource
2,4-Dimethoxydibenzofuran-3-olKegg
2,4-Dimethoxy-3-dibenzofuranol, 9ciHMDB
3-Hydroxy-2,4-dimethoxydibenzofuranHMDB
2,4-Dimethoxy-3-dibenzofuranol, 9CIdb_source
Eriobofurandb_source
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H12O4
IUPAC name4,6-dimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-ol
InChI IdentifierInChI=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
Isomeric SMILESCOC1=C(O)C(OC)=C2OC3=CC=CC=C3C2=C1
Average Molecular Weight244.2427
Monoisotopic Molecular Weight244.073558872
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.85%; H 4.95%; O 26.20%DFC
Melting PointMp 157-158°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data[base] lmax 333 () (MeOH-NaOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEriobofuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01r6-0190000000-f0582ab3a9c73946d150Spectrum
Predicted GC-MSEriobofuran, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-6497000000-6faa2a9320d96cf106e1Spectrum
Predicted GC-MSEriobofuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEriobofuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-6dff0359394239c4dd72Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-1b5ff73febe2e3fd9c33Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0095-3940000000-4576da082fad72a3fc54Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-a76c331f4442ea99d85cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-0e08ddef036aba329160Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06dj-0910000000-47dae8e5901fce2f967eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-c3ceff739ebba19f299cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0290000000-45ccdfc663738b0feec5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-0900000000-e9991fdb13cea4c1790bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-5665d475819ffb7ca28cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-5665d475819ffb7ca28cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015a-0960000000-1e701fda89a17325ee7bSpectrum
NMRNot Available
ChemSpider ID155743
ChEMBL IDCHEMBL1080122
KEGG Compound IDC08743
Pubchem Compound ID178939
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41016
CRC / DFC (Dictionary of Food Compounds) IDNGB92-I:NGB93-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00002397
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.