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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:27:11 UTC
Update Date2019-07-23 06:30:58 UTC
HMDB IDHMDB0039910
Secondary Accession Numbers
  • HMDB39910
Metabolite Identification
Common Name(Z)-Resveratrol 3,4'-diglucoside
Description(Z)-Resveratrol 3,4'-diglucoside is found in fruits. (Z)-Resveratrol 3,4'-diglucoside is isolated from cell suspension cultures of Vitis vinifera (wine grape).
Structure
Data?1563863458
SynonymsNot Available
Chemical FormulaC26H32O13
Average Molecular Weight552.5245
Monoisotopic Molecular Weight552.18429111
IUPAC Name2-{4-[(Z)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{4-[(Z)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C26H32O13/c27-10-17-19(30)21(32)23(34)25(38-17)36-15-5-3-12(4-6-15)1-2-13-7-14(29)9-16(8-13)37-26-24(35)22(33)20(31)18(11-28)39-26/h1-9,17-35H,10-11H2/b2-1-
InChI KeyYGQPMDDXSJHKJT-UPHRSURJSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as stilbene glycosides. These 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
  • Glycosyl compound
  • O-glycosyl compound
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Primary alcohol
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.1 g/LALOGPS
logP-0.39ALOGPS
logP-1.1ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.33ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area218.99 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity131.74 m³·mol⁻¹ChemAxon
Polarizability54.8 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-3503790000-fd64e2798d29e92d06f3JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00ai-4510009000-73d90173b40cdac7fdebJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00du-0049030000-7d9e9256ee6efa9b941bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-0295000000-e42b1fec7dd414921250JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1393000000-37d0e6aca85fcf7b09dcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-1237290000-4733b85f41430d1ed647JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-0149020000-158528186a8cf809a1b7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2293000000-bddf7bd3668475ae9760JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019572
KNApSAcK IDNot Available
Chemspider ID20058715
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22298557
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .