Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:38:49 UTC
Update Date2022-03-07 02:56:50 UTC
HMDB IDHMDB0041016
Secondary Accession Numbers
  • HMDB41016
Metabolite Identification
Common 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.
Structure
Data?1563863614
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
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point157 - 158 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.52 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.35531661259
DarkChem[M-H]-156.1831661259
DeepCCS[M+H]+159.48830932474
DeepCCS[M-H]-157.1330932474
DeepCCS[M-2H]-190.01630932474
DeepCCS[M+Na]+165.58130932474
AllCCS[M+H]+153.732859911
AllCCS[M+H-H2O]+149.732859911
AllCCS[M+NH4]+157.532859911
AllCCS[M+Na]+158.632859911
AllCCS[M-H]-157.232859911
AllCCS[M+Na-2H]-156.632859911
AllCCS[M+HCOO]-156.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EriobofuranCOC1=C(O)C(OC)=C2OC3=CC=CC=C3C2=C13460.8Standard polar33892256
EriobofuranCOC1=C(O)C(OC)=C2OC3=CC=CC=C3C2=C12152.2Standard non polar33892256
EriobofuranCOC1=C(O)C(OC)=C2OC3=CC=CC=C3C2=C12243.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Eriobofuran,1TMS,isomer #1COC1=CC2=C(OC3=CC=CC=C32)C(OC)=C1O[Si](C)(C)C2408.9Semi standard non polar33892256
Eriobofuran,1TBDMS,isomer #1COC1=CC2=C(OC3=CC=CC=C32)C(OC)=C1O[Si](C)(C)C(C)(C)C2654.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Eriobofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r6-0190000000-f0582ab3a9c73946d1502017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eriobofuran GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-6497000000-6faa2a9320d96cf106e12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eriobofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eriobofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eriobofuran 10V, Positive-QTOFsplash10-0002-0090000000-6dff0359394239c4dd722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eriobofuran 20V, Positive-QTOFsplash10-0002-0090000000-1b5ff73febe2e3fd9c332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eriobofuran 40V, Positive-QTOFsplash10-0095-3940000000-4576da082fad72a3fc542017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eriobofuran 10V, Negative-QTOFsplash10-0006-0090000000-a76c331f4442ea99d85c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eriobofuran 20V, Negative-QTOFsplash10-0006-0090000000-0e08ddef036aba3291602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eriobofuran 40V, Negative-QTOFsplash10-06dj-0910000000-47dae8e5901fce2f967e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eriobofuran 10V, Negative-QTOFsplash10-0006-0090000000-c3ceff739ebba19f299c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eriobofuran 20V, Negative-QTOFsplash10-0006-0290000000-45ccdfc663738b0feec52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eriobofuran 40V, Negative-QTOFsplash10-014j-0900000000-e9991fdb13cea4c1790b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eriobofuran 10V, Positive-QTOFsplash10-0002-0090000000-5665d475819ffb7ca28c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eriobofuran 20V, Positive-QTOFsplash10-0002-0090000000-5665d475819ffb7ca28c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eriobofuran 40V, Positive-QTOFsplash10-015a-0960000000-1e701fda89a17325ee7b2021-09-23Wishart LabView Spectrum
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 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1888661
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.. .