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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:40 UTC
Update Date2023-02-21 17:22:46 UTC
HMDB IDHMDB0032919
Secondary Accession Numbers
  • HMDB32919
Metabolite Identification
Common NameEthyl 2-furanyl diketone
DescriptionEthyl 2-furanyl diketone belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group. Ethyl 2-furanyl diketone has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make ethyl 2-furanyl diketone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl 2-furanyl diketone.
Structure
Data?1677000166
SynonymsNot Available
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Name1-(furan-2-yl)butane-1,2-dione
Traditional Name1-(furan-2-yl)butane-1,2-dione
CAS Registry Number1438-90-0
SMILES
CCC(=O)C(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C8H8O3/c1-2-6(9)8(10)7-4-3-5-11-7/h3-5H,2H2,1H3
InChI KeyIWMXBRWYPMCNQM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl ketones
Alternative Parents
Substituents
  • Aryl ketone
  • Alpha-diketone
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Solubility6.57 g/LALOGPS
logP1.29ALOGPS
logP1.58ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)17.09ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.28 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.82 m³·mol⁻¹ChemAxon
Polarizability14.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.68131661259
DarkChem[M-H]-129.32131661259
DeepCCS[M+H]+138.38830932474
DeepCCS[M-H]-135.90130932474
DeepCCS[M-2H]-171.94430932474
DeepCCS[M+Na]+147.10230932474
AllCCS[M+H]+131.632859911
AllCCS[M+H-H2O]+127.132859911
AllCCS[M+NH4]+135.932859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-129.932859911
AllCCS[M+Na-2H]-131.232859911
AllCCS[M+HCOO]-132.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 2-furanyl diketoneCCC(=O)C(=O)C1=CC=CO11792.4Standard polar33892256
Ethyl 2-furanyl diketoneCCC(=O)C(=O)C1=CC=CO11124.6Standard non polar33892256
Ethyl 2-furanyl diketoneCCC(=O)C(=O)C1=CC=CO11181.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl 2-furanyl diketone,1TMS,isomer #1CC=C(O[Si](C)(C)C)C(=O)C1=CC=CO11365.8Semi standard non polar33892256
Ethyl 2-furanyl diketone,1TMS,isomer #1CC=C(O[Si](C)(C)C)C(=O)C1=CC=CO11304.5Standard non polar33892256
Ethyl 2-furanyl diketone,1TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CO11596.2Semi standard non polar33892256
Ethyl 2-furanyl diketone,1TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CO11498.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-furanyl diketone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-9701d32a8d51c0a796972017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-furanyl diketone 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 - Ethyl 2-furanyl diketone 10V, Positive-QTOFsplash10-0udi-1900000000-37915f321108c769acdb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-furanyl diketone 20V, Positive-QTOFsplash10-0a4i-9400000000-ed36421fe1cc4441042a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-furanyl diketone 40V, Positive-QTOFsplash10-0aor-9000000000-f0163b39c8ca9d6fb9c82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-furanyl diketone 10V, Negative-QTOFsplash10-0udi-3900000000-b2459bcd649abed89f1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-furanyl diketone 20V, Negative-QTOFsplash10-0ku2-9300000000-a110b90d0a84a9fa5edf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-furanyl diketone 40V, Negative-QTOFsplash10-0159-9000000000-f1abec1283c75a8fac242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-furanyl diketone 10V, Positive-QTOFsplash10-0pb9-9500000000-5163b21b6f8f291d97f52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-furanyl diketone 20V, Positive-QTOFsplash10-052b-9000000000-91e57675a658ffef0f1f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-furanyl diketone 40V, Positive-QTOFsplash10-0gba-9000000000-8c2185ec62dac6985fe62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-furanyl diketone 10V, Negative-QTOFsplash10-014i-9200000000-2cf02495430fba910cd62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-furanyl diketone 20V, Negative-QTOFsplash10-014i-9000000000-ccd85f4441a3d90d18362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-furanyl diketone 40V, Negative-QTOFsplash10-014i-9000000000-ae363c6f8c124cbbae462021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010902
KNApSAcK IDNot Available
Chemspider ID14419279
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19776197
PDB IDNot Available
ChEBI ID173648
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1636551
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.. .