| Common Name |
5-Hydroxymethyl-2-furanoate
| Description |
5-hydroxymethyl-2-furanoate excretion is increase with intake of chocolates, fruit juice, and intravenous perfusion.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29188 (5-Hydroxymethyl-2-furanoate)
| Synonyms |
Not Available
| Chemical Formlia |
C6H5O4
| Average Molecliar Weight |
141.1015
| Monoisotopic Molecliar Weight |
141.018783648
| IUPAC Name |
5-(hydroxymethyl)furan-2-carboxylate
| Traditional Name |
5-hydroxymethyl-2-furoate
| CAS Registry Number |
Not Available
| SMILES |
OCC1=CC=C(O1)C([O-])=O
| InChI Identifier |
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)/p-1
| InChI Key |
PCSKKIUURRTAEM-UHFFFAOYSA-M
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities 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.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Furans
| Direct Parent |
Furoic acids
| Alternative Parents |
Heteroaromatic compounds
Oxacyclic compounds
Monocarboxylic acids and derivatives
Carboxylic acids
Primary alcohols
Organic oxides
Hydrocarbon derivatives
Aromatic alcohols
Organic anions
| Substituents |
Furoic acid
Heteroaromatic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Organic anion
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Not Available
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility37.9 mg/mLALOGPS
logP-0.03ALOGPS
logP-0.16ChemAxon
logS-0.62ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area73.5 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.24 m3·mol-1ChemAxon
Polarizability12.56 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
5319446
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29188
| Metagene Link |
HMDB29188
| METLIN ID |
Not Available
| PubChem Compound |
6946222
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: MKC3946
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 26275140
