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Record Information
Version1.0
Creation Date2016-05-26 02:47:28 UTC
Update Date2016-11-09 01:19:18 UTC
Accession NumberCHEM031626
Identification
Common Name(+)-7-epi-Syringaresinol 4'-glucoside
ClassSmall Molecule
DescriptionConstituent of the roots of Eleutherococcus senticosus (Siberian ginseng). (+)-7-epi-Syringaresinol 4'-glucoside is found in tea.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H36O13
Average Molecular Mass580.578 g/mol
Monoisotopic Mass580.216 g/mol
CAS Registry NumberNot Available
IUPAC Name2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1
InChI IdentifierInChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3
InChI KeyWEKCEGQSIIQPAQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassLignan glycosides
Sub ClassNot Available
Direct ParentLignan glycosides
Alternative Parents
Substituents
  • Lignan glycoside
  • Furanoid lignan
  • Furofuran lignan skeleton
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Phenolic glycoside
  • Hexose monosaccharide
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Furofuran
  • Methoxybenzene
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Alkyl aryl ether
  • Phenol
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Dialkyl ether
  • Ether
  • Acetal
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP0.98ALOGPS
logP-0.31ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area174.99 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity140.17 m³·mol⁻¹ChemAxon
Polarizability58.91 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-08mi-8645290000-af3ca4ff33eb5a44f7cdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-00dr-6417019000-4ba0c054ac294094878aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0100960000-f72e2be095aa1bb324c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0134910000-67c474cb8499e44f9fc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1910000000-8af3b4c9d97ca9bb83e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-1300590000-f7a676f0ae2be88cfd36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0i00-1315930000-fb5c356d15ee547c0243View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-7839700000-d922dfc5e0c9eab34142View in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038261
FooDB IDFDB017557
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID3684769
ChEBI IDNot Available
PubChem Compound ID4486984
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.