Record Information
Version1.0
Creation date2019-10-15 20:57:43 UTC
Update date2019-10-15 20:58:01 UTC
Primary IDFDB093639
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate
Description4-hydroxy-5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid is possibly neutral.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
4-Hydroxy-5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoateGenerator
4-Hydroxy-5-[3-hydroxy-5-(sulphooxy)phenyl]pentanoateGenerator
4-Hydroxy-5-[3-hydroxy-5-(sulphooxy)phenyl]pentanoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility1.55 g/LALOGPS
logP-0.95ALOGPS
logP-1.4ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity66.79 m³·mol⁻¹ChemAxon
Polarizability27.88 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H14O8S
IUPAC name4-hydroxy-5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid
InChI IdentifierInChI=1S/C11H14O8S/c12-8(1-2-11(14)15)3-7-4-9(13)6-10(5-7)19-20(16,17)18/h4-6,8,12-13H,1-3H2,(H,14,15)(H,16,17,18)
InChI KeyKZIXDBSFYKKBMP-UHFFFAOYSA-N
Isomeric SMILESOC(CCC(O)=O)CC1=CC(O)=CC(OS(O)(=O)=O)=C1
Average Molecular Weight306.29
Monoisotopic Molecular Weight306.040938585
Classification
ClassificationNot classified
Ontology
Foods
  • Cocoa and cocoa products
  • Nuts and legumes:

    Fruits and vegetables:

    Beverages:

    Physico-Chemical Properties - Experimental
    Physico-Chemical Properties - Experimental
    PropertyValueReference
    Physical stateNot Available
    Physical DescriptionNot Available
    Mass CompositionNot Available
    Melting PointNot Available
    Boiling PointNot Available
    Experimental Water SolubilityNot Available
    Experimental logPNot Available
    Experimental pKaNot Available
    Isoelectric pointNot Available
    ChargeNot Available
    Optical RotationNot Available
    Spectroscopic UV DataNot Available
    DensityNot Available
    Refractive IndexNot Available
    Spectra
    SpectraNot Available
    ChemSpider IDNot Available
    ChEMBL IDNot Available
    KEGG Compound IDNot Available
    Pubchem Compound IDNot Available
    Pubchem Substance IDNot Available
    ChEBI IDNot Available
    Phenol-Explorer IDNot Available
    DrugBank IDNot Available
    HMDB IDNot Available
    CRC / DFC (Dictionary of Food Compounds) IDNot Available
    EAFUS IDNot Available
    Dr. Duke IDNot Available
    BIGG IDNot Available
    KNApSAcK IDNot Available
    HET IDNot Available
    Food Biomarker OntologyFOBI:08805
    VMH IDNot Available
    Flavornet IDNot Available
    GoodScent IDNot Available
    SuperScent IDNot Available
    Wikipedia IDNot Available
    Phenol-Explorer Metabolite IDNot Available
    Duplicate IDSNot Available
    Old DFC IDSNot Available
    Associated Foods
    FoodContent Range AverageReference
    FoodReference
    Biological Effects and Interactions
    Health Effects / BioactivitiesNot Available
    EnzymesNot Available
    PathwaysNot Available
    MetabolismNot Available
    BiosynthesisNot Available
    Organoleptic Properties
    FlavoursNot Available
    Files
    MSDSNot Available
    References
    Synthesis ReferenceNot Available
    General ReferenceNot Available
    Content Reference