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

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

Taxonomy as Metabolite

Family
Miscellaneous phytochemical metabolites
Class
Miscellaneous phytochemical metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
FuraneolMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableShow 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 Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
FuraneolPineappleFruit, Tropical fruits PublicationsShow
FuraneolStrawberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Furaneol Furaneol sulfatehumanplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC4H4O5S163.977944403 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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