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Showing Compound Piceatannol 4'-glucoside (FDB020691)

Record Information
Version1.0
Creation date2010-04-08 22:15:12 UTC
Update date2019-11-26 03:19:18 UTC
Primary IDFDB020691
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePiceatannol 4'-glucoside
DescriptionPiceatannol 4'-glucoside 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. Piceatannol 4'-glucoside has been detected, but not quantified in, green vegetables. This could make piceatannol 4'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Piceatannol 4'-glucoside.
CAS Number116181-54-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP0.43ALOGPS
logP0.83ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.05ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area160.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity101.58 m³·mol⁻¹ChemAxon
Polarizability39.95 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H22O9
IUPAC name2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1-
InChI KeyOLCVEOSSVCAFGR-UPHRSURJSA-N
Isomeric SMILESOCC1OC(OC2=C(O)C=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O
Average Molecular Weight406.3833
Monoisotopic Molecular Weight406.126382302
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
  • O-glycosyl compound
  • Glycosyl compound
  • Phenol ether
  • Phenoxy compound
  • Resorcinol
  • Styrene
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Oxane
  • Benzenoid
  • Monosaccharide
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • 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-MSPiceatannol 4'-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01q0-7839000000-03a402f3ce651f7052a9Spectrum
Predicted GC-MSPiceatannol 4'-glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-005i-4720109000-22b3098eb6a8807c9098Spectrum
Predicted GC-MSPiceatannol 4'-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPiceatannol 4'-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPiceatannol 4'-glucoside, TBDMS_3_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPiceatannol 4'-glucoside, TBDMS_4_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPiceatannol 4'-glucoside, TBDMS_4_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPiceatannol 4'-glucoside, TBDMS_4_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPiceatannol 4'-glucoside, TBDMS_4_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPiceatannol 4'-glucoside, "Piceatannol 4'-glucoside,3TBDMS,#6" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-0192300000-fb248fd7b2695e1a361a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-0590000000-ad476b4d118454dc7ca42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-1930000000-83f90b0b5a0d6efbc4412017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-1372900000-0c28206089b7dcc8b2782017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0291000000-5b324e7ab47bee3fb7382017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2390000000-00325c2842ed1ff900302017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-0041900000-6154f15e3822ae30740a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-7594200000-cdce42e5d5bfdd92ae722021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0016-3960000000-362c0ca302ca808133582021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4j-0091800000-6eefc22ea2d14f59b4ae2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0571-0398400000-775405924c9f6b2948672021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-2591000000-2afcbb3f6d756a3b2aa12021-09-24View 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 IDHMDB40863
CRC / DFC (Dictionary of Food Compounds) IDHFR82-M:MWW38-U
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
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