5-Hydroxymethyl-2-furoic acid
precursor
Showing entry for 5-Hydroxymethyl-2-furoic acid
Identification
- PhytoHub ID
- PHUB001892
- Name
- 5-Hydroxymethyl-2-furoic acid
- Systematic Name
- Not Available
- Synonyms
- 5-(Hydroxymethyl)-2-furancarboxylic acid
- 5-(Hydroxymethyl)furoic acid
- Sumikis' acid
- CAS Number
- Not Available
- Average Mass
- 142.11
- Monoisotopic Mass
- 142.026608673
- Chemical Formula
- C6H6O4
- IUPAC Name
- 5-(hydroxymethyl)furan-2-carboxylic acid
- InChI Key
- PCSKKIUURRTAEM-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
- SMILES
OCC1=CC=C(O1)C(O)=O
- Structure
Structure for 5-Hydroxymethyl-2-furoic acid
Calculated Properties
- Solubility (ALOGPS)
- 3.09e+01 g/l
- LogS (ALOGPS)
- -0.66
- LogP (ALOGPS)
- 0.11
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 70.67
- Refractivity
- 32.3985
- Polarizability
- 13.008186073021344
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.152148739312927
- pKa (strongest acidic)
- 3.1124562891214937
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- Miscellaneous phytochemical metabolites
- Metabolite Class
- Miscellaneous phytochemical metabolites
- Metabolite Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Furans
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Furoic acid and derivatives
- Direct Parent Name
- Furoic acids
- Alternative Parent Names
- ["Aromatic alcohols", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Primary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aromatic alcohol", "Aromatic heteromonocyclic compound", "Carboxylic acid", "Carboxylic acid derivative", "Furoic acid", "Heteroaromatic compound", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Primary alcohol"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available