Record Information
Version1.0
Creation date2012-01-13 17:26:09 UTC
Update date2015-07-21 07:01:31 UTC
Primary IDFDB029855
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-(3',4'-Dihydroxyphenyl)-valeric acid
Description3,4-Dihydroxyphenylvaleric acid belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review a significant number of articles have been published on 3,4-Dihydroxyphenylvaleric acid.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
3,4-DihydroxyphenylvalerateGenerator
5-(3',4'-Dihydroxyphenyl)-valeric acidHMDB
5-(3,4-Dihydroxyphenyl) valerateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.68 g/LALOGPS
logP1.87ALOGPS
logP2.34ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.13 m³·mol⁻¹ChemAxon
Polarizability22.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O4
IUPAC name5-(3,4-dihydroxyphenyl)pentanoic acid
InChI IdentifierInChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)
InChI KeyKTDWBJGUMIZRHU-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCCCC1=CC(O)=C(O)C=C1
Average Molecular Weight210.2265
Monoisotopic Molecular Weight210.089208936
Classification
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Hydroxy fatty acid
  • Monocyclic benzene moiety
  • Fatty acyl
  • Fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Foods
  • Cocoa and cocoa products
  • Nuts and legumes:

    Fruits and vegetables:

    Beverages:

    Physico-Chemical Properties - Experimental
    Physico-Chemical Properties - Experimental
    PropertyValueReference
    Physical stateSolid
    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-MS5-(3',4'-Dihydroxyphenyl)-valeric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-3900000000-8c6ed9d550523ad55eb2Spectrum
    Predicted GC-MS5-(3',4'-Dihydroxyphenyl)-valeric acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03xr-8497700000-d54f9e26876636c5ffa2Spectrum
    Predicted GC-MS5-(3',4'-Dihydroxyphenyl)-valeric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0960000000-c3ab478d2dfab560af74Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02tc-1910000000-e6faec6a29b4085f4a96Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9600000000-52ada87655a897d8ef3dSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0290000000-f38a459cf9c29550917aSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1980000000-345a42e5ac5ba55584d9Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9700000000-0a79b9494bb8a662687cSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-d7d78c2420ea52111b10Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05g0-2920000000-a7ff9aee7b1a7c0b7940Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-5900000000-b13e424986a10eb759ebSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0960000000-2ddf4648feeed7100b6aSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abl-4900000000-67767423c335adb8915aSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9600000000-c77a9524b0290a0896deSpectrum
    NMRNot Available
    ChemSpider ID30776738
    ChEMBL IDNot Available
    KEGG Compound IDNot Available
    Pubchem Compound ID49831816
    Pubchem Substance IDNot Available
    ChEBI IDNot Available
    Phenol-Explorer ID982
    DrugBank IDNot Available
    HMDB IDHMDB29233
    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 OntologyNot Available
    VMH IDNot Available
    Flavornet IDNot Available
    GoodScent IDNot Available
    SuperScent IDNot Available
    Wikipedia IDNot Available
    Phenol-Explorer Metabolite ID982
    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