Theaflavonin (CHEM033629)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:18:56 UTC
Update Date2016-11-09 01:20:58 UTC
Accession NumberCHEM033629
Identification
Common NameTheaflavonin
ClassSmall Molecule
DescriptionTheaflavonin is found in tea. Fermentation produced isolated from black tea.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[6'-(5,7-Dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acidHMDB
Chemical FormulaC43H36O24
Average Molecular Mass936.732 g/mol
Monoisotopic Mass936.160 g/mol
CAS Registry Number144207-59-0
IUPAC Name2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Traditional Name2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
SMILESOCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)C(O)C1O
InChI IdentifierInChI=1S/C43H36O24/c44-10-26-33(56)37(60)38(61)43(66-26)67-41-36(59)29-18(48)4-13(46)6-24(29)64-40(41)16-8-22(52)32(55)35(58)28(16)27-15(7-21(51)31(54)34(27)57)39-25(9-14-17(47)3-12(45)5-23(14)63-39)65-42(62)11-1-19(49)30(53)20(50)2-11/h1-8,25-26,33,37-39,43-58,60-61H,9-10H2
InChI KeyLUYANQLLUZLLRS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolanes
Sub ClassNot Available
Direct ParentThiolanes
Alternative Parents
Substituents
  • Thiolane
  • Sulfone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organobromide
  • Organohalogen compound
  • Alkyl halide
  • Alkyl bromide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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 Solubility1.19 g/LALOGPS
logP2.96ALOGPS
logP2.3ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)6.41ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area424.2 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity222.08 m³·mol⁻¹ChemAxon
Polarizability86.05 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-0900001404-84157062c6293945eda9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-0900100301-b17ee757a99880e9af91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-1900201100-4ab70add90c4dd1c6edaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ri-0500000519-4f72670cbf6164be1b93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0axr-1801202906-95948cf51cff56a8ccf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01dl-3900012300-7d710b36075f173a2955Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0200000109-02983cfeecabba76aa7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05y0-1600000659-c428e7104dd3c0c1cd99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r9-0901202801-16ce5e19f50212e1608eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0000001903-6061aa5e5a0f88adf8edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0400002901-4f80141e33a544f1c551Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fg9-9600000111-d7d84dc46dc3acdf836cSpectrum
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 IDHMDB0040453
FooDB IDFDB020206
Phenol Explorer IDNot Available
KNApSAcK IDC00008921
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131752821
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.