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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:33 UTC
Update Date2022-03-07 02:53:16 UTC
HMDB IDHMDB0032217
Secondary Accession Numbers
  • HMDB32217
Metabolite Identification
Common Name2,4-Difurfurylfuran
Description2,4-Difurfurylfuran belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review a significant number of articles have been published on 2,4-Difurfurylfuran.
Structure
Data?1563862233
SynonymsNot Available
Chemical FormulaC14H12O3
Average Molecular Weight228.2433
Monoisotopic Molecular Weight228.07864425
IUPAC Name2,4-bis(furan-2-ylmethyl)furan
Traditional Name2,4-bis(furan-2-ylmethyl)furan
CAS Registry Number64280-32-6
SMILES
C(C1=CC=CO1)C1=CC(CC2=CC=CO2)=CO1
InChI Identifier
InChI=1S/C14H12O3/c1-3-12(15-5-1)7-11-8-14(17-10-11)9-13-4-2-6-16-13/h1-6,8,10H,7,9H2
InChI KeyMLLNFQCJOXJITQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP3.52ALOGPS
logP2.8ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.42 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.12 m³·mol⁻¹ChemAxon
Polarizability23.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.76431661259
DarkChem[M-H]-150.6531661259
DeepCCS[M+H]+154.61230932474
DeepCCS[M-H]-152.25430932474
DeepCCS[M-2H]-185.60930932474
DeepCCS[M+Na]+160.70530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DifurfurylfuranC(C1=CC=CO1)C1=CC(CC2=CC=CO2)=CO12467.4Standard polar33892256
2,4-DifurfurylfuranC(C1=CC=CO1)C1=CC(CC2=CC=CO2)=CO11795.5Standard non polar33892256
2,4-DifurfurylfuranC(C1=CC=CO1)C1=CC(CC2=CC=CO2)=CO11722.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Difurfurylfuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r2-3940000000-a9af7258c08c74a2bc7f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Difurfurylfuran 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 - 2,4-Difurfurylfuran 10V, Positive-QTOFsplash10-004i-0090000000-52f3cdfeea7cc689683f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 20V, Positive-QTOFsplash10-002b-2960000000-6b025a822e7e1ba5977c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 40V, Positive-QTOFsplash10-00kb-3900000000-65414d6e958814b092f72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 10V, Negative-QTOFsplash10-004i-0090000000-aeccd5ae106c342784162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 20V, Negative-QTOFsplash10-004i-4190000000-a1d8ac6f20312ce6cbf22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 40V, Negative-QTOFsplash10-014j-5900000000-3c1af5a0c4a71d021e232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 10V, Positive-QTOFsplash10-004i-0390000000-589913dcb2eb4e99a9c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 20V, Positive-QTOFsplash10-004i-0690000000-38d3ba3048ce8c56d6aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 40V, Positive-QTOFsplash10-07gi-2910000000-bcd624bea68b3289e5f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 10V, Negative-QTOFsplash10-004i-0090000000-f0e0fc28215258fdeb312021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 20V, Negative-QTOFsplash10-004i-0190000000-66690a14a7141fca3fbe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 40V, Negative-QTOFsplash10-0a4r-3940000000-b5e35c9b5ad5b29b642c2021-09-25Wishart 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 IDFDB009283
KNApSAcK IDNot Available
Chemspider ID21105877
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53423642
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .