Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin (CHEM031721)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:52:21 UTC
Update Date2016-11-09 01:19:19 UTC
Accession NumberCHEM031721
Identification
Common NameGallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin
ClassSmall Molecule
DescriptionGallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin is found in barley. Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin is isolated from barley (Hordeum vulgare) seeds.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Gallocatechin-(4a->8)-catechin-(4a->8)-catechinGenerator
Gallocatechin-(4α->8)-catechin-(4α->8)-catechinGenerator
Gallocatechin(4a->8)catechin(4a->8)catechinHMDB
Chemical FormulaC45H38O19
Average Molecular Mass882.772 g/mol
Monoisotopic Mass882.201 g/mol
CAS Registry Number79127-37-0
IUPAC Name2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Traditional Name2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILESOC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
InChI IdentifierInChI=1S/C45H38O19/c46-17-9-24(52)32-31(10-17)62-43(16-7-28(56)38(59)29(57)8-16)39(60)36(32)34-26(54)13-27(55)35-37(40(61)42(64-45(34)35)15-2-4-20(48)23(51)6-15)33-25(53)12-21(49)18-11-30(58)41(63-44(18)33)14-1-3-19(47)22(50)5-14/h1-10,12-13,30,36-37,39-43,46-61H,11H2
InChI KeyRGJAJCOCOZWPNI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative Parents
Substituents
  • C-type proanthocyanidin
  • B-type proanthocyanidin
  • Proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • Epigallocatechin
  • Catechin
  • Hydroxyflavonoid
  • Flavan-3-ol
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Flavan
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Benzenetriol
  • Pyrogallol derivative
  • Catechol
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • 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 Solubility0.32 g/LALOGPS
logP3.24ALOGPS
logP4.13ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.53ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area351.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity221 m³·mol⁻¹ChemAxon
Polarizability84.11 ųChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0100011980-49976f8fb1c5cbaeb41eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059y-0200084920-3b7b3d34254b4d18a5dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00pl-0100090410-3de81a89ed1cff704c73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0100000290-0eda4c010cee5b21e797Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0930120210-86b6ccf737cadb7550bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-0914100100-50c19f14ac70c9bf6efeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000390-cfe9eb137019526b1e0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06si-0000030690-30f4d3d93ae5ab6b99feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v0r-0604000980-42d20eec1b98daafe3cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000000090-b53fdb68ec2e00742511Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08n9-0000000590-bec8ece55913f644d110Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0mej-0650010590-80b3b284ce07c735a794Spectrum
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 IDHMDB0038374
FooDB IDFDB017717
Phenol Explorer IDNot Available
KNApSAcK IDC00009119
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014558
ChEBI ID168342
PubChem Compound ID131752347
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.