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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 IDHMDB0032918
Secondary Accession Numbers
  • HMDB32918
Metabolite Identification
Common Name3-(2-Furanyl)-2-propenal
Description3-(2-Furanyl)-2-propenal 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. 3-(2-Furanyl)-2-propenal is a cinnamon, fruity, and grassy tasting compound. 3-(2-Furanyl)-2-propenal has been detected, but not quantified in, several different foods, such as alcoholic beverages, arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 3-(2-furanyl)-2-propenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(2-Furanyl)-2-propenal.
Structure
Data?1677000165
Synonyms
ValueSource
(2E)-3-(2-Furyl)-2-propenalHMDB
(2E)-3-(2-Furyl)acrylaldehydeHMDB
(2E)-3-(Furan-2-yl)prop-2-enalHMDB
2-FuranacroleinHMDB
3-(2-Furyl)-2-propen-1-alHMDB
3-(2-Furyl)-2-propenalHMDB
3-(2-Furyl)acroleinHMDB
3-(2-Furyl)acrylaldehydeHMDB
3-(alpha -Furyl)propenalHMDB
3-(alpha-Furyl)propenalHMDB
3-2-FurylHMDB
alpha -Furyl)propenalHMDB
beta -2-FurylacroleinHMDB
beta-2-FurylacroleinHMDB
FEMA 2494HMDB
Furan acroleinHMDB
FurfurylideneacetaldehydeHMDB
Furyl acroleinHMDB
trans-3-(2-Furyl)acroleinHMDB
Chemical FormulaC7H6O2
Average Molecular Weight122.1213
Monoisotopic Molecular Weight122.036779436
IUPAC Name(2Z)-3-(furan-2-yl)prop-2-enal
Traditional Name(2Z)-3-(furan-2-yl)prop-2-enal
CAS Registry Number623-30-3
SMILES
O=C\C=C/C1=CC=CO1
InChI Identifier
InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1-
InChI KeyVZIRCHXYMBFNFD-IWQZZHSRSA-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
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point54 °CNot Available
Boiling Point100.00 to 102.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility10270 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.15Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.3 g/LALOGPS
logP1.17ALOGPS
logP1.04ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.53 m³·mol⁻¹ChemAxon
Polarizability12.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.88831661259
DarkChem[M-H]-122.70831661259
DeepCCS[M+H]+129.43830932474
DeepCCS[M-H]-127.2630932474
DeepCCS[M-2H]-162.94630932474
DeepCCS[M+Na]+137.70430932474
AllCCS[M+H]+124.832859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.632859911
AllCCS[M-H]-121.932859911
AllCCS[M+Na-2H]-123.832859911
AllCCS[M+HCOO]-125.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(2-Furanyl)-2-propenalO=C\C=C/C1=CC=CO11850.6Standard polar33892256
3-(2-Furanyl)-2-propenalO=C\C=C/C1=CC=CO11056.5Standard non polar33892256
3-(2-Furanyl)-2-propenalO=C\C=C/C1=CC=CO11089.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Furanyl)-2-propenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9300000000-380a31a4f10beeb3a2792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Furanyl)-2-propenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Furanyl)-2-propenal 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 - 3-(2-Furanyl)-2-propenal 10V, Positive-QTOFsplash10-00di-1900000000-0965bb5a2ceae5482bad2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-propenal 20V, Positive-QTOFsplash10-05fu-7900000000-37d83496309ea19bde322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-propenal 40V, Positive-QTOFsplash10-052f-9000000000-00ada3e3913684e1b86e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-propenal 10V, Negative-QTOFsplash10-00di-1900000000-fd9bf27b0b7b8868f9ba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-propenal 20V, Negative-QTOFsplash10-00dl-9800000000-5bce8f69f6d335f872de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-propenal 40V, Negative-QTOFsplash10-000l-9000000000-5ac9d82f84b26bbe583d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-propenal 10V, Positive-QTOFsplash10-00di-7900000000-1d43c218e5d2c68fff3d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-propenal 20V, Positive-QTOFsplash10-0kfy-9400000000-b949500b59a767c54a082021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-propenal 40V, Positive-QTOFsplash10-0fg9-9200000000-82fc4f7ef7c204456b6f2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-propenal 10V, Negative-QTOFsplash10-00dl-4900000000-0dbaec868da97384bd392021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-propenal 20V, Negative-QTOFsplash10-014i-9000000000-aa343c7ffc91dcbb97052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-propenal 40V, Negative-QTOFsplash10-014i-9000000000-22ffbda910e741b928642021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB010901
KNApSAcK IDNot Available
Chemspider ID10437124
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1715056
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024521
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.. .