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Showing Compound (E)-2-Glucosyl-3,4',5-trihydroxystilbene (FDB015160)

Record Information
Version1.0
Creation date2010-04-08 22:11:41 UTC
Update date2019-11-26 03:11:13 UTC
Primary IDFDB015160
Secondary Accession Numbers
  • FDB015161
Chemical Information
FooDB Name(E)-2-Glucosyl-3,4',5-trihydroxystilbene
Description(E)-2-Glucosyl-3,4',5-trihydroxystilbene belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton (E)-2-Glucosyl-3,4',5-trihydroxystilbene has been detected, but not quantified in, alcoholic beverages. This could make (e)-2-glucosyl-3,4',5-trihydroxystilbene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-2-Glucosyl-3,4',5-trihydroxystilbene.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.02 g/LALOGPS
logP0.24ALOGPS
logP0.65ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.77ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area150.84 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity100.57 m³·mol⁻¹ChemAxon
Polarizability39.83 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H22O8
IUPAC name2-{2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C20H22O8/c21-9-15-17(25)18(26)19(27)20(28-15)16-11(7-13(23)8-14(16)24)4-1-10-2-5-12(22)6-3-10/h1-8,15,17-27H,9H2/b4-1+
InChI KeyISYJYFWUXHMCFY-DAFODLJHSA-N
Isomeric SMILESOCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C=C1\C=C\C1=CC=C(O)C=C1
Average Molecular Weight390.3839
Monoisotopic Molecular Weight390.13146768
Classification
Description Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassStilbene glycosides
Direct ParentStilbene glycosides
Alternative Parents
Substituents
  • Stilbene glycoside
  • Phenolic glycoside
  • Hexose monosaccharide
  • C-glycosyl compound
  • Glycosyl compound
  • Styrene
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Secondary alcohol
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-4298000000-bdf4fdc5a3c68e751a57Spectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-1300429000-3c4993f2b1dbea92c17eSpectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, TMS_4_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, TMS_4_26, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, TMS_5_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, TMS_5_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, TMS_5_18, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, TMS_5_19, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, TMS_6_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, TMS_6_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, TBDMS_4_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, TBDMS_4_26, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-2-Glucosyl-3,4',5-trihydroxystilbene, "(E)-2-Glucosyl-3,4',5-trihydroxystilbene,4TMS,#8" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1119000000-020f69b31fd83b6e90e32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05g0-8289000000-d72f0053ec1d048452a42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-7090000000-d71398d97b3d626496042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0029000000-daadb3f6ec619a3824ec2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a70-3095000000-775b8a7711ab85ae62092021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-6590000000-2f30ec59ce0135f243312021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0139000000-bc6cd506ecf4ec446d862016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-008l-1294000000-20ed2bb64c49a7f9ccdf2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3591000000-e4fdde0808da62d53f282016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0029000000-40469aa089746fddcada2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-0391000000-e152b46408bbf6ef6a242021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-4293000000-6e76b69e1f5b925cf0cd2021-09-22View 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) IDJYG24-S:JYH06-T
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 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