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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:34:39 UTC
Update Date2023-02-21 17:29:33 UTC
HMDB IDHMDB0059880
Secondary Accession Numbers
  • HMDB59880
Metabolite Identification
Common NameEthyl 3-furoate
DescriptionEthyl 3-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Ethyl 3-furoate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing a furoic acid moiety, whose structure is characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
Structure
Data?1677000573
Synonyms
ValueSource
Ethyl 3-furoic acidGenerator
Ethyl furan-3-carboxylic acidGenerator
Chemical FormulaC7H8O3
Average Molecular Weight140.1366
Monoisotopic Molecular Weight140.047344122
IUPAC Nameethyl furan-3-carboxylate
Traditional Nameethyl furan-3-carboxylate
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C(=C([H])O1)C(=O)OC([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3
InChI KeyLOFDXZJSDVCYAS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid esters
Alternative Parents
Substituents
  • Furoic acid ester
  • Furan-3-carboxylic acid ester
  • Furan-3-carboxylic acid or derivatives
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
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 Solubility15 g/LALOGPS
logP1.66ALOGPS
logP1.47ChemAxon
logS-0.97ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.35 m³·mol⁻¹ChemAxon
Polarizability13.81 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]+129.37331661259
DarkChem[M-H]-125.99231661259
DeepCCS[M+H]+143.96930932474
DeepCCS[M-H]-141.57430932474
DeepCCS[M-2H]-176.34130932474
DeepCCS[M+Na]+151.80530932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+125.932859911
AllCCS[M+NH4]+134.332859911
AllCCS[M+Na]+135.432859911
AllCCS[M-H]-127.432859911
AllCCS[M+Na-2H]-129.232859911
AllCCS[M+HCOO]-131.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 3-furoate[H]C1=C([H])C(=C([H])O1)C(=O)OC([H])([H])C([H])([H])[H]1621.6Standard polar33892256
Ethyl 3-furoate[H]C1=C([H])C(=C([H])O1)C(=O)OC([H])([H])C([H])([H])[H]1132.4Standard non polar33892256
Ethyl 3-furoate[H]C1=C([H])C(=C([H])O1)C(=O)OC([H])([H])C([H])([H])[H]999.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 3-furoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-5a48421bc9258bdffe972016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 3-furoate 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 3-furoate 10V, Positive-QTOFsplash10-0006-0900000000-84cb35e27598e24d99a92016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-furoate 20V, Positive-QTOFsplash10-0006-2900000000-5f248f072e6b47ba31ad2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-furoate 40V, Positive-QTOFsplash10-00kb-9100000000-69b1e906605a4cf19f402016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-furoate 10V, Negative-QTOFsplash10-000i-0900000000-1c19c40ff340499479c82016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-furoate 20V, Negative-QTOFsplash10-014r-9800000000-17b3ad6102dd58011a912016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-furoate 40V, Negative-QTOFsplash10-014l-9100000000-42c55f81d4f3c844c9b42016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-furoate 10V, Positive-QTOFsplash10-0292-9600000000-2235c7d2fd211f1d29d92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-furoate 20V, Positive-QTOFsplash10-0002-9000000000-92304bc1b2dc493f05752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-furoate 40V, Positive-QTOFsplash10-014m-9000000000-5b9c83975a5d84acca8f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-furoate 10V, Negative-QTOFsplash10-00kr-6900000000-65c756d5ed11077487762021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-furoate 20V, Negative-QTOFsplash10-014i-9000000000-16bbb9ac1a437a8734bf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-furoate 40V, Negative-QTOFsplash10-014l-9000000000-70fa9b480450bec117012021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69201
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 ReferencesNot Available