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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:10:07 UTC
Update Date2022-03-07 02:56:39 UTC
HMDB IDHMDB0040609
Secondary Accession Numbers
  • HMDB40609
Metabolite Identification
Common NameTheaflavic acid
DescriptionTheaflavic acid, also known as theaflavate, belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Theaflavic acid has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make theaflavic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theaflavic acid.
Structure
Data?1563863568
Synonyms
ValueSource
TheaflavateGenerator
3,4,6-Trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylateHMDB
EpitheaflavateHMDB
Chemical FormulaC21H16O10
Average Molecular Weight428.3457
Monoisotopic Molecular Weight428.074346732
IUPAC Name3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid
Traditional Name1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylic acid
CAS Registry Number30407-93-3
SMILES
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O
InChI Identifier
InChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30)
InChI KeySDSXQESYQIRNNR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechins
Alternative Parents
Substituents
  • Catechin
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Benzopyran
  • Chromane
  • 1-benzopyran
  • Tropolone
  • Tropone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Cyclic ketone
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility16380 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP1.48ALOGPS
logP1.55ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area184.98 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity107.05 m³·mol⁻¹ChemAxon
Polarizability40.9 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+198.2631661259
DarkChem[M-H]-194.69131661259
DeepCCS[M+H]+192.70130932474
DeepCCS[M-H]-190.30530932474
DeepCCS[M-2H]-223.49330932474
DeepCCS[M+Na]+198.71830932474
AllCCS[M+H]+197.632859911
AllCCS[M+H-H2O]+195.032859911
AllCCS[M+NH4]+200.032859911
AllCCS[M+Na]+200.732859911
AllCCS[M-H]-196.632859911
AllCCS[M+Na-2H]-196.432859911
AllCCS[M+HCOO]-196.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Theaflavic acidOC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O5821.2Standard polar33892256
Theaflavic acidOC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O3785.0Standard non polar33892256
Theaflavic acidOC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O4581.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Theaflavic acid,1TMS,isomer #1C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C(=O)O)C=C(O)C2=O4381.5Semi standard non polar33892256
Theaflavic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24362.9Semi standard non polar33892256
Theaflavic acid,1TMS,isomer #3C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14419.7Semi standard non polar33892256
Theaflavic acid,1TMS,isomer #4C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O4428.7Semi standard non polar33892256
Theaflavic acid,1TMS,isomer #5C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3CC2O)C2=C1C(=O)C(O)=CC(C(=O)O)=C24387.5Semi standard non polar33892256
Theaflavic acid,1TMS,isomer #6C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O)=C2C1=O4443.7Semi standard non polar33892256
Theaflavic acid,1TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14385.7Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24269.6Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #10C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O24280.2Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #11C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14235.8Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #12C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14304.3Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #13C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14268.5Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #14C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C14306.1Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #15C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14272.8Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #16C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C14325.9Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #17C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C(=O)C2=C1O4342.0Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #18C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O[Si](C)(C)C4271.4Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #19C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C14278.2Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #2C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14294.8Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #20C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C1=O4311.3Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #21C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14322.5Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #3C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O4317.1Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #4C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)C2=C1C(=O)C(O)=CC(C(=O)O)=C24282.7Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #5C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C1=O4341.5Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14301.8Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #7C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C14208.2Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #8C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24262.1Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #9C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24219.2Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C14062.7Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C14152.3Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #11C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C(=O)C2=C1O4188.6Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #12C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O[Si](C)(C)C4149.2Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #13C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C14117.2Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #14C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C1=O4158.1Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #15C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14155.4Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #16C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C14086.1Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #17C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C14054.0Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #18C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C14106.0Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #19C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14044.4Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24114.3Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #20C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24104.0Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #21C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O24131.7Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #22C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C14080.2Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #23C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O24101.9Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #24C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C14047.5Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #25C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14106.7Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #26C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14121.8Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #27C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C14151.8Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #28C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C14105.4Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #29C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C14128.8Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #3C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24076.8Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #30C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C14069.5Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #31C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14127.9Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #32C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14173.3Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #33C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C14141.8Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #34C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C4182.3Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #35C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C14138.4Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #4C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O24129.0Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14091.8Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #6C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14116.3Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #7C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14084.6Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #8C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C14145.3Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #9C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14097.3Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C13949.1Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #10C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14002.0Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #11C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14005.4Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #12C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C13994.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #13C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C13957.8Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #14C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C13981.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #15C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13923.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #16C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14010.7Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #17C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14016.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #18C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C14033.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #19C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C4078.2Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #2C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C13916.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #20C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C14000.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #21C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C13968.1Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #22C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C13969.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #23C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C13958.9Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #24C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C13958.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #25C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13923.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #26C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13969.2Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #27C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O24010.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #28C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13965.1Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #29C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13959.3Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #3C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C14005.7Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #30C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13945.2Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #31C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C14011.5Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #32C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13972.2Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #33C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13987.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #34C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13973.7Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #35C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C14040.1Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C13949.3Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #5C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24010.4Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #6C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O24003.2Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C13944.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #8C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O23982.2Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #9C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13922.0Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C13891.4Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #10C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13854.2Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #11C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C13924.1Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #12C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13885.8Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #13C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13898.4Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #14C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13883.4Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #15C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13936.6Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #16C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C13916.5Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #17C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13897.6Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #18C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13942.7Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #19C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13921.8Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #2C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C13900.4Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #20C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13888.3Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #21C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13911.8Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C13890.5Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #4C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C13887.3Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13860.1Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13886.0Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #7C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O23923.6Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #8C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13879.1Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #9C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13871.8Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C13898.1Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13863.8Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13907.1Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #4C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13874.4Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #5C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13845.3Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13866.6Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13907.8Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C(=O)O)C=C(O)C2=O4695.8Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24631.3Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14657.8Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O4698.6Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3CC2O)C2=C1C(=O)C(O)=CC(C(=O)O)=C24665.6Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O)=C2C1=O4690.8Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14682.5Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24828.8Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24798.8Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14794.9Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14807.7Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14774.3Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14825.7Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14822.6Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14871.3Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O4868.6Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C4801.6Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14847.3Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14836.4Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4848.2Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14867.3Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O4879.9Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C(O)=CC(C(=O)O)=C24859.5Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C1=O4889.4Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14883.6Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14733.8Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24780.4Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24753.1Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14822.7Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14940.2Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O4949.6Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C4901.5Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14918.3Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4928.5Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14953.8Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14842.9Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14811.3Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14838.1Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14833.0Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24866.9Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24817.1Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24851.4Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14848.7Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24837.2Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14827.2Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14859.4Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14847.9Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14891.5Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14899.5Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14876.1Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24836.3Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14872.1Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14894.3Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14939.0Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14892.5Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C4907.3Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14923.4Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24901.8Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14878.7Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14880.2Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14847.0Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14907.6Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14886.9Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14883.0Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14913.5Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14878.3Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14916.1Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14916.4Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14899.2Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14889.5Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14932.9Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14940.6Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14913.6Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C4922.1Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14845.5Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14935.2Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14854.9Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14911.9Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14910.2Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14890.9Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14872.8Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14904.9Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24867.4Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14853.7Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14886.0Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14916.2Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14877.0Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14908.1Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14893.7Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14941.7Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14932.4Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14922.1Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14894.7Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24864.5Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24894.3Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14880.3Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24879.0Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14860.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Theaflavic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-0249600000-a7d136c880a94b1d74062017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theaflavic acid GC-MS (3 TMS) - 70eV, Positivesplash10-00b9-3400069000-767bc9d4a35a30f1177c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theaflavic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 10V, Positive-QTOFsplash10-03fr-0313900000-505618cfe8d22c2a289e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 20V, Positive-QTOFsplash10-000i-0924300000-5296c6e091fb34dcebbd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 40V, Positive-QTOFsplash10-0fk9-2952000000-ac24fa265ac61264f52d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 10V, Negative-QTOFsplash10-004i-0103900000-f2f85d22ce5ef4c061052015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 20V, Negative-QTOFsplash10-0019-0569500000-55e01493b854e287479c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 40V, Negative-QTOFsplash10-004i-2911000000-6e1855150411dab73e042015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 10V, Negative-QTOFsplash10-004i-0002900000-d560de3cbbb2053249952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 20V, Negative-QTOFsplash10-0159-0109200000-53599441ba1ca39869672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 40V, Negative-QTOFsplash10-1090-0698000000-097d23944f80f0cb96612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 10V, Positive-QTOFsplash10-01t9-0000900000-b387609bf15f7f5a6ab12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 20V, Positive-QTOFsplash10-01t9-0142900000-339b1ff8cd67f1b95f532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 40V, Positive-QTOFsplash10-03di-0293100000-92afdaafeb77eb2ad1be2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID141
FooDB IDFDB020400
KNApSAcK IDC00058074
Chemspider ID4832726
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6178836
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1884691
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595
Reactions
Theaflavic acid → 1-[5,7-dihydroxy-3-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylic aciddetails
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Theaflavic acid → 6-{[8-carboxy-3,4-dihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Theaflavic acid → 6-{[8-carboxy-3,6-dihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Theaflavic acid → 6-{[8-carboxy-4,6-dihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Theaflavic acid → 6-[(2-{8-carboxy-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Theaflavic acid → 6-[(2-{8-carboxy-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Theaflavic acid → 3,4,5-trihydroxy-6-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carbonyloxy]oxane-2-carboxylic aciddetails
General function:
Involved in glycine N-acyltransferase activity
Specific function:
Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:
GLYAT
Uniprot ID:
Q6IB77
Molecular weight:
18506.33
Reactions
Theaflavic acid → 2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic aciddetails