Showing metabocard for 3-Furoic acid (BMDB0000444)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:30:49 UTC
Update Date2020-04-22 15:03:38 UTC
BMDB IDBMDB0000444
Secondary Accession Numbers
  • BMDB00444
Metabolite Identification
Common 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. Based on a literature review a significant number of articles have been published on 3-Furoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-CarboxyfuranChEBI
3-Furancarboxylic acidChEBI
3-FurancarboxylateGenerator
3-FuroateGenerator
3-FuranoateHMDB
3-Furanoic acidHMDB
Chemical FormulaC5H4O3
Average Molecular Weight112.0835
Monoisotopic Molecular Weight112.016043994
IUPAC Namefuran-3-carboxylic acid
Traditional Name3-furoic acid
CAS Registry Number488-93-7
SMILES
OC(=O)C1=COC=C1
InChI Identifier
InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
InChI KeyIHCCAYCGZOLTEU-UHFFFAOYSA-N
Chemical Taxonomy
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point120 - 122 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility64 mg/mLNot Available
LogP1.03HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000444
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022049
KNApSAcK IDNot Available
Chemspider ID9849
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Furoic acid
METLIN ID5433
PubChem Compound10268
PDB IDNot Available
ChEBI ID30846
References
Synthesis ReferenceGhosh, A.; Raha, C. R. Synthesis of 3-furoic acid. Indian Chem. Soc. (1954), 31 461-2.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available