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Showing Compound 3,4-Dihydroxyphenylvaleric acid 4 sulfate (FDB093619)

Record Information
Version1.0
Creation date2019-10-15 20:20:14 UTC
Update date2019-10-15 20:20:17 UTC
Primary IDFDB093619
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,4-Dihydroxyphenylvaleric acid 4 sulfate
Description3,4-Dihydroxyphenylvaleric acid 4 sulfate, also known as 5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoate, belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. Based on a literature review very few articles have been published on 3,4-Dihydroxyphenylvaleric acid 4 sulfate.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
3,4-Dihydroxyphenylvalerate 4 sulfateGenerator
3,4-Dihydroxyphenylvalerate 4 sulphateGenerator
3,4-Dihydroxyphenylvaleric acid 4 sulfuric acidGenerator
3,4-Dihydroxyphenylvaleric acid 4 sulphuric acidGenerator
5-[3-Hydroxy-4-(sulfooxy)phenyl]pentanoateHMDB
5-[3-Hydroxy-4-(sulphooxy)phenyl]pentanoateHMDB
5-[3-Hydroxy-4-(sulphooxy)phenyl]pentanoic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.5 g/LALOGPS
logP-0.05ALOGPS
logP2.51ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity65.12 m³·mol⁻¹ChemAxon
Polarizability27.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O7S
IUPAC name5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid
InChI IdentifierInChI=1S/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)
InChI KeyCABZBRSEXWBGOQ-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCCCC1=CC(O)=C(OS(O)(=O)=O)C=C1
Average Molecular Weight290.29
Monoisotopic Molecular Weight290.046023965
Classification
Description Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentSulfated fatty acids
Alternative Parents
Substituents
  • Sulfated fatty acid
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Medium-chain fatty acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Hydroxy fatty acid
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Foods
  • Cocoa and cocoa products

    • Nuts and legumes:

    Fruits and vegetables:

    Beverages:

    Physico-Chemical Properties
    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
    Spectra
    EI-MS/GC-MS
    TypeDescriptionSplash KeyView
    Predicted GC-MS3,4-Dihydroxyphenylvaleric acid 4 sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0190000000-b5cb9617089750f038ec2021-09-22View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0lxw-0910000000-0532f3a8a126c3e6a81e2021-09-22View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0900000000-a874d8343fa446846d682021-09-22View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-7101d8b5b387599466202021-09-23View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-4090000000-1a0ad3dc39c36c470e8d2021-09-23View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-a7dc86bacf35b2f71d702021-09-23View Spectrum
    NMRNot 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:08810
    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