Furaneol sulfate
Showing entry for Furaneol sulfate
Identification
- PhytoHub ID
- PHUB002337
- Name
- Furaneol sulfate
- Systematic Name
- furan-2-yl hydrogen sulfate
- Synonyms
- 4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one sulfate
- CAS Number
- Not Available
- Average Mass
- 164.13
- Monoisotopic Mass
- 163.977944403
- Chemical Formula
- C4H4O5S
- IUPAC Name
- (furan-2-yl)oxidanesulfonic acid
- InChI Key
- XWYYDLRHDQRVKM-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C4H4O5S/c5-10(6,7)9-4-2-1-3-8-4/h1-3H,(H,5,6,7)
- SMILES
OS(=O)(=O)OC1=CC=CO1
- Structure
Structure for Furaneol sulfate
Calculated Properties
- Solubility (ALOGPS)
- 8.44e+00 g/l
- LogS (ALOGPS)
- -1.29
- LogP (ALOGPS)
- -1.29
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 76.74
- Refractivity
- 29.797400000000003
- Polarizability
- 12.861128443825578
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.258080147191363
- pKa (strongest acidic)
- -2.8814340487740404
- 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 Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Miscellaneous phytochemical metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Furaneol | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic sulfuric acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Arylsulfates
- Direct Parent Name
- Arylsulfates
- Alternative Parent Names
- ["Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aromatic heteromonocyclic compound", "Arylsulfate", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Furaneol | Pineapple | Fruit, Tropical fruits | Publications | Show | |
| Furaneol | Strawberry | Fruit, Berries | Publications | Show |
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 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 |
|---|