Furaneol
precursor
Showing entry for Furaneol
Identification
- PhytoHub ID
- PHUB002315
- Name
- Furaneol
- Systematic Name
- 4-hydroxy-2,5-dimethylfuran-3-one
- Synonyms
- (±)-Furaneol
- 2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran
- 2,5-Dimethyl-4-hydroxy-3(2H)-furanone
- 4-HDMF
- 4-hydroxy-2,5-dimethyl-3(2H)-furanone
- 4-hydroxy-2,5-dimethyl-furan-3(2H)-one
- Alletone
- Dimethylhydroxy furanone
- DMHF
- CAS Number
- 3658-77-3
- Average Mass
- 128.127
- Monoisotopic Mass
- 128.047344118
- Chemical Formula
- C6H8O3
- IUPAC Name
- 4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one
- InChI Key
- INAXVXBDKKUCGI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3
- SMILES
CC1OC(C)=C(O)C1=O
- Structure
Structure for Furaneol
Calculated Properties
- Solubility (ALOGPS)
- 4.46e+02 g/l
- LogS (ALOGPS)
- 0.54
- LogP (ALOGPS)
- -0.33
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 46.53
- Refractivity
- 33.292699999999996
- Polarizability
- 12.504346632604395
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.325980311633707
- pKa (strongest acidic)
- 7.684746604813384
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 76247
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- Miscellaneous phytochemical metabolites
- Metabolite Class
- Miscellaneous phytochemical metabolites
- Metabolite Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Pineapple | Fruit, Tropical fruits | Publications | Show | |
| Strawberry | Fruit, Berries | Publications | Show |
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
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Furaneol | Furaneol glucuronide | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C12H16O9 | 304.079432095 | Detailed Intervention Studies | Publications | ||
| Furaneol | Furaneol sulfate | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C4H4O5S | 163.977944403 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|