Record Information
Version1.0
Creation date2019-10-16 14:42:00 UTC
Update date2019-10-16 14:42:00 UTC
Primary IDFDB093761
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSyringic acid glucuronide
DescriptionSyringic acid glucuronide belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on Syringic acid glucuronide.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility8.39 g/LALOGPS
logP-0.63ALOGPS
logP-0.94ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.86ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area172.21 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity80.23 m³·mol⁻¹ChemAxon
Polarizability34.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H18O11
IUPAC name(2S,3S,4S,5R,6S)-6-(4-carboxy-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI IdentifierInChI=1S/C15H18O11/c1-23-6-3-5(13(19)20)4-7(24-2)11(6)25-15-10(18)8(16)9(17)12(26-15)14(21)22/h3-4,8-10,12,15-18H,1-2H3,(H,19,20)(H,21,22)/t8-,9-,10+,12-,15+/m0/s1
InChI KeyWOGNQDHJFYPQMD-YGMDGNCASA-N
Isomeric SMILES[H][C@@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
Average Molecular Weight374.298
Monoisotopic Molecular Weight374.0849114
Classification
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Isocoumarin
  • Coumarin
  • Arylsulfate
  • 2-benzopyran
  • 1-benzopyran
  • Benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyran
  • Heteroaromatic compound
  • Organic sulfuric acid or derivatives
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Foods
  • Cocoa and cocoa products
  • Grains:

    Nuts and legumes:

    Fruits and vegetables:

    Fats and oils:

    Beverages:

    Physico-Chemical Properties
    Physico-Chemical Properties - Experimental
    Spectra
    Spectra
    EI-MS/GC-MS
    TypeDescriptionSplash KeyView
    Predicted GC-MSSyringic acid glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-054k-0609000000-4e4688da9daa82cebd052017-06-28View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-0901000000-859fadad66858b45b6822017-06-28View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900000000-b5d9c8ca75d93b56bfa92017-06-28View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fs-0519000000-0a9681864ec4d63df4ea2017-06-28View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-0913000000-a9490b146ebee504ee472017-06-28View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001j-2900000000-020637c9122e0ca4209f2017-06-28View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0009000000-6b73ace3a8f5bb56b21d2021-09-24View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fs-2937000000-23f37b0163762dec62462021-09-24View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053s-9812000000-0fc35b86c37117c2e6e62021-09-24View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-57420c406b4f1390c4fd2021-09-24View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kc2-0901000000-66a185cc233d6f6e068f2021-09-24View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-2921000000-d5ab5c8c61bd6a3fd38b2021-09-24View 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:030350
    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
    No data available in table
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    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