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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 00:41:18 UTC
Update Date2022-09-22 18:35:11 UTC
HMDB IDHMDB0039287
Secondary Accession Numbers
  • HMDB39287
Metabolite Identification
Common NameTheogallin
DescriptionTheogallin belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Theogallin is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), green tea, and black tea and in a lower concentration in red tea, blackcurrants (Ribes nigrum), and herbal tea. Theogallin has also been detected, but not quantified in, several different foods, such as gooseberries (Ribes uva-crispa), highbush blueberries (Vaccinium corymbosum), jostaberries (Ribes × nidigrolaria), redcurrants (Ribes rubrum), and rubus (blackberry, raspberry). This could make theogallin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theogallin.
Structure
Data?1563863347
Synonyms
ValueSource
3-O-Galloylquinic acidHMDB
1,3,4-Trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylateGenerator
Chemical FormulaC14H16O10
Average Molecular Weight344.2708
Monoisotopic Molecular Weight344.074346732
IUPAC Name1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid
Traditional Name1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid
CAS Registry Number53584-43-3
SMILES
OC1CC(O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O
InChI Identifier
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)
InChI KeyLDPLFHGGZNSKDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentQuinic acids and derivatives
Alternative Parents
Substituents
  • Galloyl ester
  • Quinic acid
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Benzenetriol
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexanol
  • Phenol
  • Alpha-hydroxy acid
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Tertiary alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Polyol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility12.8 g/LALOGPS
logP-0.4ALOGPS
logP-1.1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area184.98 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.47 m³·mol⁻¹ChemAxon
Polarizability31.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+179.72431661259
DarkChem[M-H]-173.35431661259
DeepCCS[M+H]+174.72530932474
DeepCCS[M-H]-172.36730932474
DeepCCS[M-2H]-206.15830932474
DeepCCS[M+Na]+181.88530932474
AllCCS[M+H]+176.232859911
AllCCS[M+H-H2O]+173.332859911
AllCCS[M+NH4]+178.832859911
AllCCS[M+Na]+179.632859911
AllCCS[M-H]-172.532859911
AllCCS[M+Na-2H]-172.332859911
AllCCS[M+HCOO]-172.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TheogallinOC1CC(O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O4772.6Standard polar33892256
TheogallinOC1CC(O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O2965.8Standard non polar33892256
TheogallinOC1CC(O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O3092.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Theogallin,1TMS,isomer #1C[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O3198.2Semi standard non polar33892256
Theogallin,1TMS,isomer #2C[Si](C)(C)OC1(C(=O)O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C13297.2Semi standard non polar33892256
Theogallin,1TMS,isomer #3C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O)=C1O3199.4Semi standard non polar33892256
Theogallin,1TMS,isomer #4C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)C=C1O3160.3Semi standard non polar33892256
Theogallin,1TMS,isomer #5C[Si](C)(C)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)C1=CC(O)=C(O)C(O)=C13208.5Semi standard non polar33892256
Theogallin,1TMS,isomer #6C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C13203.5Semi standard non polar33892256
Theogallin,2TMS,isomer #1C[Si](C)(C)OC1CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O3183.9Semi standard non polar33892256
Theogallin,2TMS,isomer #10C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C13088.0Semi standard non polar33892256
Theogallin,2TMS,isomer #11C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O)=C1O3110.4Semi standard non polar33892256
Theogallin,2TMS,isomer #12C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C)=C1O3148.6Semi standard non polar33892256
Theogallin,2TMS,isomer #13C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O)=C1O[Si](C)(C)C3071.4Semi standard non polar33892256
Theogallin,2TMS,isomer #14C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C13015.8Semi standard non polar33892256
Theogallin,2TMS,isomer #15C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)C=C1O3058.9Semi standard non polar33892256
Theogallin,2TMS,isomer #16C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C13119.9Semi standard non polar33892256
Theogallin,2TMS,isomer #2C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C13090.3Semi standard non polar33892256
Theogallin,2TMS,isomer #3C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O)=C1O3089.7Semi standard non polar33892256
Theogallin,2TMS,isomer #4C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)C=C1O3037.2Semi standard non polar33892256
Theogallin,2TMS,isomer #5C[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C3182.3Semi standard non polar33892256
Theogallin,2TMS,isomer #6C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C13177.5Semi standard non polar33892256
Theogallin,2TMS,isomer #7C[Si](C)(C)OC1C(O)CC(O[Si](C)(C)C)(C(=O)O)CC1OC(=O)C1=CC(O)=C(O)C(O)=C13188.0Semi standard non polar33892256
Theogallin,2TMS,isomer #8C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)=CC(O)=C1O3186.5Semi standard non polar33892256
Theogallin,2TMS,isomer #9C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)C=C1O3116.7Semi standard non polar33892256
Theogallin,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C13081.3Semi standard non polar33892256
Theogallin,3TMS,isomer #10C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C2944.0Semi standard non polar33892256
Theogallin,3TMS,isomer #11C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O2988.0Semi standard non polar33892256
Theogallin,3TMS,isomer #12C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C13097.7Semi standard non polar33892256
Theogallin,3TMS,isomer #13C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C13029.0Semi standard non polar33892256
Theogallin,3TMS,isomer #14C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C12939.1Semi standard non polar33892256
Theogallin,3TMS,isomer #15C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O)=C1O3047.4Semi standard non polar33892256
Theogallin,3TMS,isomer #16C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)C=C1O2987.1Semi standard non polar33892256
Theogallin,3TMS,isomer #17C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C)=C1O3050.7Semi standard non polar33892256
Theogallin,3TMS,isomer #18C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)=CC(O)=C1O[Si](C)(C)C3003.4Semi standard non polar33892256
Theogallin,3TMS,isomer #19C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C12944.5Semi standard non polar33892256
Theogallin,3TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O)=C1O3019.6Semi standard non polar33892256
Theogallin,3TMS,isomer #20C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C12954.8Semi standard non polar33892256
Theogallin,3TMS,isomer #21C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C12903.8Semi standard non polar33892256
Theogallin,3TMS,isomer #22C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3016.9Semi standard non polar33892256
Theogallin,3TMS,isomer #23C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2968.4Semi standard non polar33892256
Theogallin,3TMS,isomer #24C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3028.9Semi standard non polar33892256
Theogallin,3TMS,isomer #25C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C12909.8Semi standard non polar33892256
Theogallin,3TMS,isomer #3C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)C=C1O2970.3Semi standard non polar33892256
Theogallin,3TMS,isomer #4C[Si](C)(C)OC1CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C3143.4Semi standard non polar33892256
Theogallin,3TMS,isomer #5C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C12918.0Semi standard non polar33892256
Theogallin,3TMS,isomer #6C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C12906.1Semi standard non polar33892256
Theogallin,3TMS,isomer #7C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13057.6Semi standard non polar33892256
Theogallin,3TMS,isomer #8C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O3054.8Semi standard non polar33892256
Theogallin,3TMS,isomer #9C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O2987.7Semi standard non polar33892256
Theogallin,4TMS,isomer #1C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C12887.8Semi standard non polar33892256
Theogallin,4TMS,isomer #10C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C12885.9Semi standard non polar33892256
Theogallin,4TMS,isomer #11C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C12872.3Semi standard non polar33892256
Theogallin,4TMS,isomer #12C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2950.6Semi standard non polar33892256
Theogallin,4TMS,isomer #13C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2919.4Semi standard non polar33892256
Theogallin,4TMS,isomer #14C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2931.8Semi standard non polar33892256
Theogallin,4TMS,isomer #15C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C12914.8Semi standard non polar33892256
Theogallin,4TMS,isomer #16C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C12887.5Semi standard non polar33892256
Theogallin,4TMS,isomer #17C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C12883.9Semi standard non polar33892256
Theogallin,4TMS,isomer #18C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C12874.5Semi standard non polar33892256
Theogallin,4TMS,isomer #19C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2949.0Semi standard non polar33892256
Theogallin,4TMS,isomer #2C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C12884.4Semi standard non polar33892256
Theogallin,4TMS,isomer #20C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2945.8Semi standard non polar33892256
Theogallin,4TMS,isomer #21C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2993.4Semi standard non polar33892256
Theogallin,4TMS,isomer #22C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C12851.5Semi standard non polar33892256
Theogallin,4TMS,isomer #23C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C12848.7Semi standard non polar33892256
Theogallin,4TMS,isomer #24C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C12870.6Semi standard non polar33892256
Theogallin,4TMS,isomer #25C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2953.5Semi standard non polar33892256
Theogallin,4TMS,isomer #3C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13057.8Semi standard non polar33892256
Theogallin,4TMS,isomer #4C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O2988.9Semi standard non polar33892256
Theogallin,4TMS,isomer #5C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O2936.2Semi standard non polar33892256
Theogallin,4TMS,isomer #6C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C2938.3Semi standard non polar33892256
Theogallin,4TMS,isomer #7C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O2938.4Semi standard non polar33892256
Theogallin,4TMS,isomer #8C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C12865.5Semi standard non polar33892256
Theogallin,4TMS,isomer #9C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C12859.7Semi standard non polar33892256
Theogallin,5TMS,isomer #1C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C12888.5Semi standard non polar33892256
Theogallin,5TMS,isomer #10C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C12862.4Semi standard non polar33892256
Theogallin,5TMS,isomer #11C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2948.3Semi standard non polar33892256
Theogallin,5TMS,isomer #12C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C12885.7Semi standard non polar33892256
Theogallin,5TMS,isomer #13C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C12884.3Semi standard non polar33892256
Theogallin,5TMS,isomer #14C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C12887.0Semi standard non polar33892256
Theogallin,5TMS,isomer #15C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2967.9Semi standard non polar33892256
Theogallin,5TMS,isomer #16C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C12869.5Semi standard non polar33892256
Theogallin,5TMS,isomer #2C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C12879.4Semi standard non polar33892256
Theogallin,5TMS,isomer #3C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C12888.7Semi standard non polar33892256
Theogallin,5TMS,isomer #4C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C12891.2Semi standard non polar33892256
Theogallin,5TMS,isomer #5C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2930.2Semi standard non polar33892256
Theogallin,5TMS,isomer #6C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2935.4Semi standard non polar33892256
Theogallin,5TMS,isomer #7C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2954.0Semi standard non polar33892256
Theogallin,5TMS,isomer #8C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C12882.7Semi standard non polar33892256
Theogallin,5TMS,isomer #9C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C12852.8Semi standard non polar33892256
Theogallin,6TMS,isomer #1C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C12919.9Semi standard non polar33892256
Theogallin,6TMS,isomer #2C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C12906.3Semi standard non polar33892256
Theogallin,6TMS,isomer #3C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C12912.7Semi standard non polar33892256
Theogallin,6TMS,isomer #4C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2949.7Semi standard non polar33892256
Theogallin,6TMS,isomer #5C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C12884.8Semi standard non polar33892256
Theogallin,6TMS,isomer #6C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C12917.1Semi standard non polar33892256
Theogallin,7TMS,isomer #1C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C12943.4Semi standard non polar33892256
Theogallin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O3482.8Semi standard non polar33892256
Theogallin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1(C(=O)O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C13539.0Semi standard non polar33892256
Theogallin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O)=C1O3501.9Semi standard non polar33892256
Theogallin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)C=C1O3477.4Semi standard non polar33892256
Theogallin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)C1=CC(O)=C(O)C(O)=C13493.3Semi standard non polar33892256
Theogallin,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C13491.0Semi standard non polar33892256
Theogallin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O3620.9Semi standard non polar33892256
Theogallin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13598.2Semi standard non polar33892256
Theogallin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3582.3Semi standard non polar33892256
Theogallin,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3609.2Semi standard non polar33892256
Theogallin,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3552.1Semi standard non polar33892256
Theogallin,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13577.0Semi standard non polar33892256
Theogallin,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)C=C1O3561.3Semi standard non polar33892256
Theogallin,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C13613.0Semi standard non polar33892256
Theogallin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13599.8Semi standard non polar33892256
Theogallin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O3572.0Semi standard non polar33892256
Theogallin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)C=C1O3562.7Semi standard non polar33892256
Theogallin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C3658.3Semi standard non polar33892256
Theogallin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C13668.6Semi standard non polar33892256
Theogallin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC1OC(=O)C1=CC(O)=C(O)C(O)=C13640.4Semi standard non polar33892256
Theogallin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)=CC(O)=C1O3618.8Semi standard non polar33892256
Theogallin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)C=C1O3590.7Semi standard non polar33892256
Theogallin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13731.1Semi standard non polar33892256
Theogallin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3649.9Semi standard non polar33892256
Theogallin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O3703.5Semi standard non polar33892256
Theogallin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C13745.5Semi standard non polar33892256
Theogallin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13703.4Semi standard non polar33892256
Theogallin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13714.6Semi standard non polar33892256
Theogallin,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3682.0Semi standard non polar33892256
Theogallin,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)C=C1O3713.4Semi standard non polar33892256
Theogallin,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3706.6Semi standard non polar33892256
Theogallin,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3672.7Semi standard non polar33892256
Theogallin,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13645.2Semi standard non polar33892256
Theogallin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O3665.3Semi standard non polar33892256
Theogallin,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13694.6Semi standard non polar33892256
Theogallin,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C13657.7Semi standard non polar33892256
Theogallin,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3683.0Semi standard non polar33892256
Theogallin,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3642.3Semi standard non polar33892256
Theogallin,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3672.5Semi standard non polar33892256
Theogallin,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13698.4Semi standard non polar33892256
Theogallin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)C=C1O3719.3Semi standard non polar33892256
Theogallin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C3755.0Semi standard non polar33892256
Theogallin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13635.2Semi standard non polar33892256
Theogallin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13696.0Semi standard non polar33892256
Theogallin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C13710.6Semi standard non polar33892256
Theogallin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3700.6Semi standard non polar33892256
Theogallin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3688.8Semi standard non polar33892256
Theogallin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13787.4Semi standard non polar33892256
Theogallin,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C13775.1Semi standard non polar33892256
Theogallin,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C13838.1Semi standard non polar33892256
Theogallin,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3826.1Semi standard non polar33892256
Theogallin,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3789.8Semi standard non polar33892256
Theogallin,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3784.2Semi standard non polar33892256
Theogallin,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13785.4Semi standard non polar33892256
Theogallin,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13850.5Semi standard non polar33892256
Theogallin,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13813.4Semi standard non polar33892256
Theogallin,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C13791.3Semi standard non polar33892256
Theogallin,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3834.7Semi standard non polar33892256
Theogallin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13849.9Semi standard non polar33892256
Theogallin,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3810.1Semi standard non polar33892256
Theogallin,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3816.1Semi standard non polar33892256
Theogallin,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13800.7Semi standard non polar33892256
Theogallin,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C13767.9Semi standard non polar33892256
Theogallin,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C13771.6Semi standard non polar33892256
Theogallin,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3795.5Semi standard non polar33892256
Theogallin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C13842.7Semi standard non polar33892256
Theogallin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3800.5Semi standard non polar33892256
Theogallin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3837.6Semi standard non polar33892256
Theogallin,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3808.0Semi standard non polar33892256
Theogallin,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O3867.9Semi standard non polar33892256
Theogallin,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13812.6Semi standard non polar33892256
Theogallin,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13777.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Theogallin GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9632000000-410085c83eaedc01151f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theogallin GC-MS (4 TMS) - 70eV, Positivesplash10-014i-2584098000-f7e3960fccea49abdcc72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theogallin 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 - Theogallin 10V, Positive-QTOFsplash10-002b-0948000000-302a47e7c141e06d939f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theogallin 20V, Positive-QTOFsplash10-0fb9-0923000000-91c4a9429fe5d3d9ee592016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theogallin 40V, Positive-QTOFsplash10-0ufr-2900000000-56b7ca9770a4ed63d7812016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theogallin 10V, Negative-QTOFsplash10-0007-0598000000-706ccc6330d90adb9f0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theogallin 20V, Negative-QTOFsplash10-00os-1962000000-e848bded276375d46a972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theogallin 40V, Negative-QTOFsplash10-016s-0900000000-21d166ed560258ee98772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theogallin 10V, Positive-QTOFsplash10-0f9t-0859000000-f10936b074440e53dfc52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theogallin 20V, Positive-QTOFsplash10-0ug0-0943000000-979ac63173a2043b4f662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theogallin 40V, Positive-QTOFsplash10-0ufr-4930000000-b0b9c9e3e38508d317b72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theogallin 10V, Negative-QTOFsplash10-0006-0409000000-d793bfc5e8e83e3766a92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theogallin 20V, Negative-QTOFsplash10-0g0f-1911000000-f76d76285b060a12053a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theogallin 40V, Negative-QTOFsplash10-004i-2900000000-292e66b79a4a2519836f2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018832
KNApSAcK IDC00002676
Chemspider ID3684404
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTheogallin
METLIN IDNot Available
PubChem Compound4486613
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1875841
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.. .