2''-Methoxy-(R)-oleuropein (CHEM029347)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:06:43 UTC
Update Date2016-11-09 01:18:52 UTC
Accession NumberCHEM029347
Identification
Common Name2''-Methoxy-(R)-oleuropein
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl (3E)-4-{2-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acidGenerator
Chemical FormulaC26H34O14
Average Molecular Mass570.540 g/mol
Monoisotopic Mass570.195 g/mol
CAS Registry Number256498-10-9
IUPAC Namemethyl (3E)-4-{2-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
Traditional Namemethyl (5E)-4-{2-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-ethylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
SMILESCOC(COC(=O)CC1\C(=C/C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC)C1=CC(O)=C(O)C=C1
InChI IdentifierInChI=1S/C26H34O14/c1-4-13-14(8-20(30)37-11-19(35-2)12-5-6-16(28)17(29)7-12)15(24(34)36-3)10-38-25(13)40-26-23(33)22(32)21(31)18(9-27)39-26/h4-7,10,14,18-19,21-23,25-29,31-33H,8-9,11H2,1-3H3/b13-4+
InChI KeyYZPLQRBBARLPFK-YIXHJXPBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTerpene glycosides
Alternative Parents
Substituents
  • Terpene glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Secoiridoid-skeleton
  • Monoterpenoid
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Benzylether
  • Catechol
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Sugar acid
  • Oxane
  • Monocyclic benzene moiety
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Vinylogous ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Carboxylic acid derivative
  • Oxacycle
  • Dialkyl ether
  • Organoheterocyclic compound
  • Ether
  • Acetal
  • Organooxygen compound
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.8 g/LALOGPS
logP0.45ALOGPS
logP-0.16ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.94ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area210.9 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity134.18 m³·mol⁻¹ChemAxon
Polarizability55.98 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-07or-0916350000-7c040aab276f7f8c8b33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0913100000-17e5fadd3603733b85efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-2911000000-7cb849085d3e16349ba4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ldr-1658890000-f828d07e5f20820c5f0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0mvr-3958440000-1cd77c17aaaa0b33af75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0apl-6849010000-8bcde958de4d8effbfc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6u-0369020000-1902726da9490b757de7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02di-0954000000-799d0b42de228be33591Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-5900300000-22a1e697e86483622076Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0129330000-94cc2199814b3f085547Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-007n-0329220000-3f295ac61fadcd31c471Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053b-3794120000-2ff9ca5e4b6044834aaaSpectrum
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 IDHMDB0303474
FooDB IDFDB014128
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available