Record Information
Version1.0
Creation date2011-09-21 00:07:37 UTC
Update date2019-11-26 03:21:01 UTC
Primary IDFDB022049
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Furoic acid
Description3-Furoic acid, also known as 3-carboxyfuran or 3-furoate, belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. 3-Furoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Furoic acid has been detected, but not quantified in, asparagus. This could make 3-furoic acid a potential biomarker for the consumption of these foods.
CAS Number488-93-7
Structure
Thumb
Synonyms
SynonymSource
3-CarboxyfuranChEBI
3-Furancarboxylic acidChEBI
3-FurancarboxylateGenerator
3-FuroateGenerator
3-FuranoateHMDB
3-Furanoic acidHMDB
3-Furoic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility30.1 g/LALOGPS
logP0.75ALOGPS
logP0.77ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)4.31ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.83 m³·mol⁻¹ChemAxon
Polarizability9.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H4O3
IUPAC namefuran-3-carboxylic acid
InChI IdentifierInChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
InChI KeyIHCCAYCGZOLTEU-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=COC=C1
Average Molecular Weight112.0835
Monoisotopic Molecular Weight112.016043994
Classification
Description Belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acids
Alternative Parents
Substituents
  • Furan-3-carboxylic acid
  • Furan-3-carboxylic acid or derivatives
  • Furoic acid
  • Heteroaromatic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Furoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9400000000-3d26d7355290a71c7a4eSpectrum
Predicted GC-MS3-Furoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xs-9300000000-20c79f4faef967c309beSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-02t9-9400000000-ce9c2fbbeb5669ac5f9bSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0002-9100000000-ad53e6f20a15f7b3d18dSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0296-9300000000-4ad609ac18dde2486d81Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-8900000000-59de5cecf5f763b31e88Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-76dccf53c6c28fddefffSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-69e61c16530fe48f49e9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-f4238ffbf7ca5772e6d5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9100000000-edecaf22d1343d664859Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-9000000000-3b9f87424c6f12fdb823Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID9849
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10268
Pubchem Substance IDNot Available
ChEBI ID30846
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00444
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference