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Showing Compound 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-glucuronide (FDB093658)

Record Information
Version1.0
Creation date2019-10-15 22:54:59 UTC
Update date2019-10-15 22:54:59 UTC
Primary IDFDB093658
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-glucuronide
Description5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility7.7 g/LALOGPS
logP0.06ALOGPS
logP-0.64ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)2.9ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area183.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity87.3 m³·mol⁻¹ChemAxon
Polarizability37.1 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H20O11
IUPAC name(2S,3S,4S,5R,6S)-6-{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI IdentifierInChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(20)26-7)5-9(19)14(8)27-17-13(23)11(21)12(22)15(28-17)16(24)25/h4-5,7,11-13,15,17-19,21-23H,1-3H2,(H,24,25)/t7?,11-,12-,13+,15-,17+/m0/s1
InChI KeyATYNVCXMADLPJQ-YSVLGHOVSA-N
Isomeric SMILES[H]C1(CC2=CC(O)=C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C(O)=C2)CCC(=O)O1
Average Molecular Weight400.3341
Monoisotopic Molecular Weight400.100561482
Classification
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Alkyl glycoside
  • O-glycosyl compound
  • Phenoxy compound
  • Resorcinol
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Beta-hydroxy acid
  • Phenol
  • Gamma butyrolactone
  • Pyran
  • Oxane
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Monosaccharide
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Lactone
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • 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
    Physico-Chemical Properties - Experimental
    Spectra
    Spectra
    EI-MS/GC-MS
    TypeDescriptionSplash KeyView
    Predicted GC-MS5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06si-9378000000-65a85b6cb51976b6e037Spectrum
    Predicted GC-MS5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-glucuronide, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-2011019000-f8e0c7b5c19b50a5db14Spectrum
    Predicted GC-MS5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    Predicted GC-MS5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-glucuronide, TBDMS_4_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    Predicted GC-MS5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-glucuronide, "5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,4TBDMS,#4" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fc0-0379300000-e729ecbc9920e29ad0b32017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0941000000-95dd7e8afe8a4c1d155c2017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00n0-1920000000-7ef3e901ba0914d62ca12017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0592-1239000000-f27717edfd4ee7cc8d222017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3895000000-29417bb57fcb86bdbb212017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9520000000-0f46f76521a1b69d01962017-10-06View 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:030508
    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
    Processing...
    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