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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:32:24 UTC
Update Date2020-02-26 21:44:19 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 an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl 2-furoate is a sweet, fruity, and fungal tasting compound. Outside of the human body, 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?1582753459
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
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.00Not Available
Predicted 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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9200000000-833b7b9afa39f92824b3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-aa000da7d8c856d2def3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9200000000-833b7b9afa39f92824b3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-aa000da7d8c856d2def3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002k-9100000000-8388d6d2b7b02ca5effcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-d36779f0148bb2b5642aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-55c50853d96b3ebcdf72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056s-9200000000-8438dbb91d58690c601fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-a500f5e752e9f06445b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-4cec740db88c5ace6cc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-9000000000-311cd6d24a0dcb471c4cSpectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9100000000-61ff675ff38c7bf8561aSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 ID
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.. .