3-Methylellagic acid 8-(2-acetylrhamnoside) (CHEM030702)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:05:35 UTC
Update Date2016-11-09 01:19:07 UTC
Accession NumberCHEM030702
Identification
Common Name3-Methylellagic acid 8-(2-acetylrhamnoside)
ClassSmall Molecule
DescriptionConstituent of Laurus nobilis (bay laurel). (8S,8'S)-Secoisolariciresinol 9-xyloside is found in tea and herbs and spices.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl acetic acidGenerator
3-Methylellagate 8-(2-acetylrhamnoside)Generator
Chemical FormulaC23H20O13
Average Molecular Mass504.397 g/mol
Monoisotopic Mass504.090 g/mol
CAS Registry NumberNot Available
IUPAC Name2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl acetate
Traditional Name2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl acetate
SMILESCOC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3OC(C)=O)C(=O)OC1=C24
InChI IdentifierInChI=1S/C23H20O13/c1-6-14(27)15(28)20(33-7(2)24)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3
InChI KeyXOBMJVRDRZBSBR-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
  • Dibenzylbutane lignan skeleton
  • Glycosyl compound
  • O-glycosyl compound
  • Methoxyphenol
  • Pentose monosaccharide
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Secondary alcohol
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Acetal
  • Polyol
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Solubility1.29 g/LALOGPS
logP1.56ALOGPS
logP0.38ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)5.8ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area187.51 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity114.84 m³·mol⁻¹ChemAxon
Polarizability47.2 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a74-9101500000-a0c18071844e0545ddf0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-001i-9722148000-c41348835e24871ebb20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-1029630000-05b44462c79a2fc31ee5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0129100000-2c6b3ba2e37d137b887eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr2-2298000000-3054bce9ee4605093d48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pvi-5025940000-79232b6d60402e931a7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aos-9166400000-b9ed31d4f800698fed0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9051000000-b81a54f5c2cba8c8abfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1000190000-2de497cce15f57ae40dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-6205910000-dcc37823e261e934beaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052o-4091000000-b6a52195501d296b2474Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009020000-774589de935449161a5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1219120000-8b9ee89c0d6673c9c8eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-9357100000-8cdab5a5628b3c556335Spectrum
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 IDHMDB0037084
FooDB IDFDB016072
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 ID131752144
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.