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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:17:45 UTC
Update Date2022-03-07 02:55:36 UTC
HMDB IDHMDB0038017
Secondary Accession Numbers
  • HMDB38017
Metabolite Identification
Common NameEthyl 2-phenyl-3-furancarboxylate
DescriptionEthyl 2-phenyl-3-furancarboxylate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Ethyl 2-phenyl-3-furancarboxylate is a cherry and fruity tasting compound. Based on a literature review very few articles have been published on Ethyl 2-phenyl-3-furancarboxylate.
Structure
Data?1563863127
Synonyms
ValueSource
Ethyl 2-phenyl-3-furancarboxylic acidGenerator
2-Phenyl-3-carbethoxyfuranHMDB
3-Furancarboxylic acid, 2-phenyl-, ethyl esterHMDB
Ethyl 2-phenyl-3-furoateHMDB
FEMA 3468HMDB
Ethyl 2-phenylfuran-3-carboxylic acidGenerator
Chemical FormulaC13H12O3
Average Molecular Weight216.2326
Monoisotopic Molecular Weight216.07864425
IUPAC Nameethyl 2-phenylfuran-3-carboxylate
Traditional Nameethyl 2-phenylfuran-3-carboxylate
CAS Registry Number50626-02-3
SMILES
CCOC(=O)C1=C(OC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChI KeyVMAQXZDICAYJMS-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
  • Benzenoid
  • Monocyclic benzene moiety
  • 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 effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point331.00 to 332.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility40.54 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.418 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.063 g/LALOGPS
logP3.53ALOGPS
logP3.04ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.36 m³·mol⁻¹ChemAxon
Polarizability22.93 ųChemAxon
Number of Rings2ChemAxon
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]+148.35431661259
DarkChem[M-H]-148.65531661259
DeepCCS[M+H]+150.43230932474
DeepCCS[M-H]-148.06730932474
DeepCCS[M-2H]-181.05230932474
DeepCCS[M+Na]+156.51830932474
AllCCS[M+H]+147.032859911
AllCCS[M+H-H2O]+142.732859911
AllCCS[M+NH4]+150.932859911
AllCCS[M+Na]+152.032859911
AllCCS[M-H]-150.132859911
AllCCS[M+Na-2H]-150.032859911
AllCCS[M+HCOO]-149.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 2-phenyl-3-furancarboxylateCCOC(=O)C1=C(OC=C1)C1=CC=CC=C12458.4Standard polar33892256
Ethyl 2-phenyl-3-furancarboxylateCCOC(=O)C1=C(OC=C1)C1=CC=CC=C11738.0Standard non polar33892256
Ethyl 2-phenyl-3-furancarboxylateCCOC(=O)C1=C(OC=C1)C1=CC=CC=C11669.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2900000000-45168a375add9d9ef9302017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 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-phenyl-3-furancarboxylate 10V, Positive-QTOFsplash10-014i-0690000000-02c03dc5e70b49cc865a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 20V, Positive-QTOFsplash10-00xr-1920000000-6fbc9cf3c1043d4bedf22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 40V, Positive-QTOFsplash10-006x-8900000000-30893aa11591369b015e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 10V, Negative-QTOFsplash10-014i-1490000000-3014a850d5728edfe91e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 20V, Negative-QTOFsplash10-014l-1940000000-e52f3c868c7e96f783e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 40V, Negative-QTOFsplash10-03xu-2900000000-1ce386d011f673ad2ff82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 10V, Positive-QTOFsplash10-00di-0920000000-5a969f107a4582ce6edd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 20V, Positive-QTOFsplash10-00di-2900000000-6f7ebd044581be34d4062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 40V, Positive-QTOFsplash10-0096-9600000000-981665cf2f9aa29ffab12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 10V, Negative-QTOFsplash10-014l-0590000000-67095a3456e7a00cd1ab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 20V, Negative-QTOFsplash10-0006-0910000000-93f5c64a7ab7cbc159072021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 40V, Negative-QTOFsplash10-00kf-3900000000-21637b94e351c5c55a8b2021-09-24Wishart 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 IDFDB017225
KNApSAcK IDNot Available
Chemspider ID55854
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62007
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036371
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.. .