Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:32:24 UTC
Update Date2023-02-21 17:19:13 UTC
HMDB IDHMDB0029750
Secondary Accession Numbers
  • HMDB29750
Metabolite Identification
Common NameMethyl 2-furoate
DescriptionMethyl 2-furoate, also known as fema 2703 or methyl pyromucate, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Methyl 2-furoate is a sweet, fruity, and fungal tasting compound. Methyl 2-furoate has been detected, but not quantified, in several different foods, such as fruits, coffee and coffee products, nuts, green vegetables, and cocoa and cocoa products. This could make methyl 2-furoate a potential biomarker for the consumption of these foods.
Structure
Data?1676999953
Synonyms
ValueSource
Methyl 2-furoic acidGenerator
2-(Methoxycarbonyl)furanHMDB
2-Furancarboxylic acid, methyl esterHMDB
2-Furoic acid methyl esterHMDB
2-Furoic acid, methyl esterHMDB
FEMA 2703HMDB
Furan-alpha-carboxylic acid methyl esterHMDB
Furancarboxylic acid, methyl esterHMDB
Furoic acid, methyl esterHMDB
Methyl 2-furancarboxylateHMDB
Methyl 2-furylcarboxylateHMDB
Methyl alpha-furoateHMDB
Methyl furoateHMDB
Methyl pyromucateHMDB
Pyromucic acid methyl esterHMDB
Methyl furan-2-carboxylic acidGenerator
Chemical FormulaC6H6O3
Average Molecular Weight126.11
Monoisotopic Molecular Weight126.031694058
IUPAC Namemethyl furan-2-carboxylate
Traditional Namefuroic acid, methyl ester
CAS Registry Number611-13-2
SMILES
COC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChI KeyHDJLSECJEQSPKW-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
  • Heteroaromatic compound
  • Methyl ester
  • 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
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point181.00 to 182.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility13320 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.00Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility21.3 g/LALOGPS
logP1.21ALOGPS
logP1.04ChemAxon
logS-0.77ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.47 m³·mol⁻¹ChemAxon
Polarizability11.96 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]+126.19931661259
DarkChem[M-H]-121.7431661259
DeepCCS[M+H]+128.23130932474
DeepCCS[M-H]-126.10330932474
DeepCCS[M-2H]-161.83830932474
DeepCCS[M+Na]+136.61230932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+121.132859911
AllCCS[M+NH4]+130.332859911
AllCCS[M+Na]+131.632859911
AllCCS[M-H]-121.732859911
AllCCS[M+Na-2H]-123.832859911
AllCCS[M+HCOO]-126.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 2-furoateCOC(=O)C1=CC=CO11578.0Standard polar33892256
Methyl 2-furoateCOC(=O)C1=CC=CO1930.7Standard non polar33892256
Methyl 2-furoateCOC(=O)C1=CC=CO11022.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl 2-furoate EI-B (Non-derivatized)splash10-0002-9200000000-833b7b9afa39f92824b32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 2-furoate EI-B (Non-derivatized)splash10-0002-9100000000-aa000da7d8c856d2def32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 2-furoate EI-B (Non-derivatized)splash10-0002-9200000000-833b7b9afa39f92824b32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 2-furoate EI-B (Non-derivatized)splash10-0002-9100000000-aa000da7d8c856d2def32018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-furoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002k-9100000000-8388d6d2b7b02ca5effc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-furoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-furoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9100000000-61ff675ff38c7bf8561a2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-furoate 10V, Positive-QTOFsplash10-004i-0900000000-d36779f0148bb2b5642a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-furoate 20V, Positive-QTOFsplash10-004i-0900000000-55c50853d96b3ebcdf722015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-furoate 40V, Positive-QTOFsplash10-056s-9200000000-8438dbb91d58690c601f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-furoate 10V, Negative-QTOFsplash10-004i-0900000000-a500f5e752e9f06445b72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-furoate 20V, Negative-QTOFsplash10-004i-1900000000-4cec740db88c5ace6cc92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-furoate 40V, Negative-QTOFsplash10-00kg-9000000000-311cd6d24a0dcb471c4c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-furoate 10V, Positive-QTOFsplash10-00os-9500000000-4eb6b7fa405bf12914802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-furoate 20V, Positive-QTOFsplash10-0002-9000000000-695d351d998378d807e92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-furoate 40V, Positive-QTOFsplash10-000j-9000000000-b9c5ceed6da9805307c02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-furoate 10V, Negative-QTOFsplash10-00or-5900000000-6d062f04a180225313f52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-furoate 20V, Negative-QTOFsplash10-014i-9000000000-aa96dfa89323c18d10ff2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-furoate 40V, Negative-QTOFsplash10-014m-9000000000-218a006731c20e5ddd572021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Intestinal infections
details
Associated Disorders and Diseases
Disease References
Enteritis
  1. Probert CS, Jones PR, Ratcliffe NM: A novel method for rapidly diagnosing the causes of diarrhoea. Gut. 2004 Jan;53(1):58-61. [PubMed:14684577 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000952
KNApSAcK IDNot Available
Chemspider ID11408
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11902
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029071
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.. .