5-Hydroxymethylfurfural
precursor
Showing entry for 5-Hydroxymethylfurfural
Identification
- PhytoHub ID
- PHUB001893
- Name
- 5-Hydroxymethylfurfural
- Systematic Name
- Not Available
- Synonyms
- 5-(Hydroxymethyl)-2-furaldehyde
- 5-(Hydroxymethyl)-2-furancarbonal
- 5-(Hydroxymethyl)-2-furancarboxaldehyde
- 5-(Hydroxymethyl)furfural.
- 5-(Hydroxymethyl)furfuraldehyde.
- 5-HMF
- 5-Hydroxymethyl-2-formylfuran
- CAS Number
- 67-47-0
- Average Mass
- 126.111
- Monoisotopic Mass
- 126.031694053
- Chemical Formula
- C6H6O3
- IUPAC Name
- 5-(hydroxymethyl)furan-2-carbaldehyde
- InChI Key
- NOEGNKMFWQHSLB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
- SMILES
OCC1=CC=C(O1)C=O
- Structure
Structure for 5-Hydroxymethylfurfural
Calculated Properties
- Solubility (ALOGPS)
- 3.11e+01 g/l
- LogS (ALOGPS)
- -0.61
- LogP (ALOGPS)
- -0.17
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 50.44
- Refractivity
- 31.7263
- Polarizability
- 12.03268790457056
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.080950200023614
- pKa (strongest acidic)
- 13.64573265856331
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- Aryl-aldehydes
- Alternative Parent Names
- ["Aromatic alcohols", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Primary alcohols"]
- External Descriptor Annotations
- ["a small molecule", "arenecarbaldehyde", "furans", "primary alcohol"]
- Substituent Names
- ["Alcohol", "Aromatic alcohol", "Aromatic heteromonocyclic compound", "Aryl-aldehyde", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Primary alcohol"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| European plum | Fruit, Drupes | Publications | Show |
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