Record Information
Version1.0
Creation date2019-10-15 22:53:53 UTC
Update date2019-10-15 22:53:55 UTC
Primary IDFDB093653
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide
Description5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
5-(3',4'-Dihydroxyphenyl)-g-valerolactone-3'-O-glucuronideGenerator
5-(3',4'-Dihydroxyphenyl)-γ-valerolactone-3'-O-glucuronideGenerator
2,3,4,5-Tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylateGenerator
1,3-DimethylureaChEBI
N,N'-dimethylureaHMDB
N,N-Dimethyl-ureaHMDB
Dihydroxyphenyl-gamma-valerolactone-O-sulfateChEBI
Dihydroxyphenyl-g-valerolactone-O-sulfateGenerator
Dihydroxyphenyl-g-valerolactone-O-sulfuric acidGenerator
Dihydroxyphenyl-g-valerolactone-O-sulphateGenerator
Dihydroxyphenyl-g-valerolactone-O-sulphuric acidGenerator
Dihydroxyphenyl-gamma-valerolactone-O-sulfuric acidGenerator
Dihydroxyphenyl-gamma-valerolactone-O-sulphateGenerator
Dihydroxyphenyl-gamma-valerolactone-O-sulphuric acidGenerator
Dihydroxyphenyl-γ-valerolactone-O-sulfateGenerator
Dihydroxyphenyl-γ-valerolactone-O-sulfuric acidGenerator
Dihydroxyphenyl-γ-valerolactone-O-sulphateGenerator
Dihydroxyphenyl-γ-valerolactone-O-sulphuric acidGenerator
5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulfateGenerator
5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulfuric acidGenerator
5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulphateGenerator
5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulphuric acidGenerator
5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfuric acidGenerator
5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulphateGenerator
5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulphuric acidGenerator
5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulfateGenerator
5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulfuric acidGenerator
5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulphateGenerator
5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulphuric acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility12.4 g/LALOGPS
logP-0.49ALOGPS
logP-1.2ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.58ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity90.18 m³·mol⁻¹ChemAxon
Polarizability37.68 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC18H22O10
IUPAC name2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid
InChI IdentifierInChI=1S/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26)
InChI KeyRALBOGKBFZBDKY-UHFFFAOYSA-N
Isomeric SMILESOC1C(O)C(O)C(C(OC2=C(O)C=CC(CC3CCC(=O)O3)=C2)C1O)C(O)=O
Average Molecular Weight398.3613
Monoisotopic Molecular Weight398.121296924
Classification
Description belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • Cyclohexanol
  • Phenol
  • Cyclitol or derivatives
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Hydroxy acid
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Lactone
  • Polyol
  • Ether
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
    Spectra
    Spectrum TypeDescriptionSplash Key
    Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-067i-9638000000-940f052098ec4208fff6View in MoNA
    Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-00di-2120019000-658469b24bf63babcce8View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0009000000-e85b74a2134cc55833c3View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01x9-0019000000-a0e0eef1f58ba08fca4eView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-1913000000-dc16fb83b51f9125d535View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-0009000000-47fe52993d4c67b064acView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zg0-0119000000-5c4628f10c9b06c111c8View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9720000000-146d69087caea1813f4aView in MoNA
    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:030501
    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