Theaflavate A (CHEM027344)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:40:40 UTC
Update Date2016-11-09 01:18:26 UTC
Accession NumberCHEM027344
Identification
Common NameTheaflavate A
ClassSmall Molecule
DescriptionTheaflavate A is found in tea. Theaflavate A is a constituent of black tea (Camellia sinensis).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Theaflavic acid aGenerator
2-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylic acidHMDB
Chemical FormulaC43H32O19
Average Molecular Mass852.703 g/mol
Monoisotopic Mass852.154 g/mol
CAS Registry Number152542-70-6
IUPAC Name2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylate
Traditional Name2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-1,2,8-trihydroxy-9-oxobenzo[7]annulene-6-carboxylate
SMILESOC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2
InChI IdentifierInChI=1S/C43H32O19/c44-19-10-24(46)22-13-35(62-43(58)18-7-28(50)37(54)29(51)8-18)41(60-33(22)11-19)21-12-31(53)39(56)36-20(21)3-17(6-30(52)38(36)55)42(57)61-34-9-16-5-26(48)27(49)14-32(16)59-40(34)15-1-2-23(45)25(47)4-15/h1-8,10-12,14,34-35,40-41,44-51,53-54,56H,9,13H2,(H,52,55)
InChI KeyKGGRZHUCKSNYST-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechin gallates
Alternative Parents
Substituents
  • Catechin gallate
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 6-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Pyrogallol derivative
  • Tropolone
  • Benzenetriol
  • Benzoic acid or derivatives
  • Tropone
  • Catechol
  • Benzoyl
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxide
  • 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 Solubility0.067 g/LALOGPS
logP3.98ALOGPS
logP6.38ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.68ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area330.89 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity213.32 m³·mol⁻¹ChemAxon
Polarizability83.79 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, Positivesplash10-000i-0910010020-73dd3e70d78de1897474Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-0900000000-75c8629c8ce8a6dc4ebcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-2900000000-e5d42cca16e97425b32aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0510031190-7a0936644b6071d77fc0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02dr-0910051730-b730837e0424d2d35208Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-0900010000-d2ccd7530f935cb7e2d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ul0-0040014290-8717009f297ebcf30cd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w29-0851053690-c2cd9917f3ffa334c822Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05tk-0950000520-f0b01669f7a4f7dbbf63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000002090-029241cadc186f187f3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ugi-0710011290-0df105af280d8e3f6e3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05rr-0610000950-9b01f725189ff1e0a287Spectrum
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 IDHMDB0033070
FooDB IDFDB011064
Phenol Explorer IDNot Available
KNApSAcK IDC00057917
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013538
ChEBI IDNot Available
PubChem Compound ID131751367
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.