Theaflagallin (CHEM027521)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:47:34 UTC
Update Date2016-11-09 01:18:28 UTC
Accession NumberCHEM027521
Identification
Common NameTheaflagallin
ClassSmall Molecule
DescriptionEpitheaflagallin is found in tea. Epitheaflagallin is a pigment from black tea.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H16O9
Average Molecular Mass400.336 g/mol
Monoisotopic Mass400.079 g/mol
CAS Registry Number102208-15-1
IUPAC Name2,3,4,5-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-6H-benzo[7]annulen-6-one
Traditional Name2,3,4,5-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulen-6-one
SMILESOC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1
InChI IdentifierInChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26)
InChI KeyKOXRJHMEFYNYME-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • Tropolone
  • Tropone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Cyclic ketone
  • Secondary alcohol
  • Ether
  • Polyol
  • Oxacycle
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • 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 Solubility0.25 g/LALOGPS
logP0.24ALOGPS
logP0.24ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.82ChemAxon
pKa (Strongest Basic)3.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area167.91 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity105.21 m³·mol⁻¹ChemAxon
Polarizability38.59 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00yi-0219000000-89ddcf448a693e3bcbf5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0229-1101009000-7abdfbd2caf57f3da928Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0513900000-f7a5d90dc9500f29162fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0922100000-ffea4f691581c1270b98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-2930000000-7160f4e6bfe3928b4082Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0109000000-a07f215b379b4aa4c772Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01pa-0569000000-ec7e94ec184278d6637eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2921000000-c09f95d7b777bc53966fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-8dbe7d75ae0aa96e9f7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ls-0229000000-2d0dfa1308b2c624aeb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bl-0932000000-66564314b8343379e233Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0003900000-05f619a233432318f502Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f80-0971400000-d430934c420ff99dcbf6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-0595000000-cb2d6c3059395ec196bbSpectrum
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 IDHMDB0033287
FooDB IDFDB011310
Phenol Explorer IDNot Available
KNApSAcK IDC00009352
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013579
ChEBI ID172637
PubChem Compound ID73818214
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.