Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate (CHEM032793)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:42:10 UTC
Update Date2016-11-09 01:20:47 UTC
Accession NumberCHEM032793
Identification
Common NameEpiafzelechin-(4beta->6)-epicatechin 3,3'-digallate
ClassSmall Molecule
DescriptionEpiafzelechin-(4beta->6)-epicatechin 3,3'-digallate is found in tea. Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate is a constituent of green tea, Camellia sinensis.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Epiafzelechin-(4b->6)-epicatechin 3,3'-digallateGenerator
Epiafzelechin-(4b->6)-epicatechin 3,3'-digallic acidGenerator
Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallic acidGenerator
Epiafzelechin-(4β->6)-epicatechin 3,3'-digallateGenerator
Epiafzelechin-(4β->6)-epicatechin 3,3'-digallic acidGenerator
5-{5,7-dihydroxy-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC44H34O19
Average Molecular Mass866.729 g/mol
Monoisotopic Mass866.169 g/mol
CAS Registry Number252185-32-3
IUPAC Name5,7-dihydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)phenyl]-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Traditional Name5,7-dihydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)phenyl]-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
SMILESOC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2)C=C1O)C1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C44H34O19/c45-20-4-1-16(2-5-20)42-40(57)36(34-24(48)12-21(46)13-32(34)61-42)35-25(49)15-30-22(37(35)54)14-33(63-44(59)19-9-28(52)39(56)29(53)10-19)41(60-30)17-3-6-23(47)31(11-17)62-43(58)18-7-26(50)38(55)27(51)8-18/h1-13,15,33,36,40-42,45-57H,14H2
InChI KeyIZXCBTVNQUYTED-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentFatty acyl thioesters
Alternative Parents
Substituents
  • Fatty acyl thioester
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.046 g/LALOGPS
logP4.06ALOGPS
logP6.71ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.77ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area334.05 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity216.06 m³·mol⁻¹ChemAxon
Polarizability84.9 ųChemAxon
Number of Rings8ChemAxon
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, Positivesplash10-0292-0533915380-a879ca7e4aa5d8450bf4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9f-0896110220-424609fa4f9713ef61faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbc-0792000100-299322bf48d85e75e997Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0400000290-c40061003863d1c12d80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0600-0920511220-20cc3d0d4bf451613a44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00vi-0930000000-d6ef0a9ca7a938759a94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-0200006390-d562d09c85272c056682Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0920015460-e21c197a28ee0c052e29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-2810410590-2b4bfcab35aa906d1c1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0200006390-3471e033f1b3dd78d86bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hfy-0911242580-b596d317cee96ffbb6cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-2910142450-0773b84ee00d0b31996eSpectrum
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 IDHMDB0039462
FooDB IDFDB019065
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014807
ChEBI IDNot Available
PubChem Compound ID131752654
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.