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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:15 UTC
Update Date2022-03-07 02:52:38 UTC
HMDB IDHMDB0030661
Secondary Accession Numbers
  • HMDB30661
Metabolite Identification
Common Name3-Galloylcatechin
Description3-Galloylcatechin, also known as catechin gallate, belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. 3-Galloylcatechin is found, on average, in the highest concentration within a few different foods, such as carobs (Ceratonia siliqua), red tea, and herbal tea and in a lower concentration in german camomiles (Matricaria recutita), black tea, and custard apples (Annona reticulata). 3-Galloylcatechin has also been detected, but not quantified in, several different foods, such as prunus (cherry, plum), brussel sprouts (Brassica oleracea var. gemmifera), globe artichokes (Cynara scolymus), muskmelons (Cucumis melo), and other candy. This could make 3-galloylcatechin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Galloylcatechin.
Structure
Data?1563862019
Synonyms
ValueSource
Catechin 3-O-gallateHMDB
Epicatechin-3-gallateHMDB
Epicatechin-3-galloyl esterHMDB
Catechin gallateHMDB
Epicatechin gallate, (2R-cis)-isomerHMDB
Epicatechin gallateHMDB
Epicatechin-3-O-gallateHMDB
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acidHMDB
Catechin 3-gallic acidHMDB
Chemical FormulaC22H18O10
Average Molecular Weight442.3723
Monoisotopic Molecular Weight442.089996796
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Traditional Nameepicatechin gallate
CAS Registry Number25615-05-8
SMILES
OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2
InChI KeyLSHVYAFMTMFKBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechin gallates
Alternative Parents
Substituents
  • Catechin gallate
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Benzenetriol
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Catechol
  • Benzoyl
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP2.55ALOGPS
logP3.38ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)8.03ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity109.76 m³·mol⁻¹ChemAxon
Polarizability42.71 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]+201.23831661259
DarkChem[M-H]-195.07931661259
DeepCCS[M+H]+199.42130932474
DeepCCS[M-H]-197.02630932474
DeepCCS[M-2H]-229.90930932474
DeepCCS[M+Na]+205.46530932474
AllCCS[M+H]+202.532859911
AllCCS[M+H-H2O]+200.032859911
AllCCS[M+NH4]+204.832859911
AllCCS[M+Na]+205.532859911
AllCCS[M-H]-198.532859911
AllCCS[M+Na-2H]-198.232859911
AllCCS[M+HCOO]-198.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-GalloylcatechinOC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C16054.2Standard polar33892256
3-GalloylcatechinOC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C14393.6Standard non polar33892256
3-GalloylcatechinOC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C14639.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Galloylcatechin,1TMS,isomer #1C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C14429.8Semi standard non polar33892256
3-Galloylcatechin,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC=C(O)C(O)=C1)O24395.5Semi standard non polar33892256
3-Galloylcatechin,1TMS,isomer #3C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O)=C1O4414.1Semi standard non polar33892256
3-Galloylcatechin,1TMS,isomer #4C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)C=C1O4426.9Semi standard non polar33892256
3-Galloylcatechin,1TMS,isomer #5C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC=C1O4441.8Semi standard non polar33892256
3-Galloylcatechin,1TMS,isomer #6C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O4440.7Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C14257.3Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #10C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O4376.2Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #11C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O4361.4Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #12C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O4319.3Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #13C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C4290.1Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #14C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O4405.9Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #15C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O4393.8Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #16C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C4303.9Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #2C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C14334.0Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #3C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C14316.5Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C14300.0Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #5C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C14310.6Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #6C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C(O)=C2)=CC(O)=C1O4272.6Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #7C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC=C(O)C(O)=C1)O24283.9Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O4302.7Semi standard non polar33892256
3-Galloylcatechin,2TMS,isomer #9C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC=C1O4291.2Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C14125.8Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #10C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C14196.2Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #11C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C14151.2Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #12C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O4141.8Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #13C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O4127.1Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #14C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O4179.4Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #15C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(C1=CC=C(O)C(O)=C1)O24142.2Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #16C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O4110.1Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #17C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O4089.0Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #18C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C4183.4Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #19C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O4262.9Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #2C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C14081.7Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #20C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O4214.2Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #21C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4234.5Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #22C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O4235.7Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #23C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O4191.8Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #24C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C4188.4Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #25C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C4216.9Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #3C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C14124.7Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #4C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C14110.8Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #5C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C14204.4Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #6C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C14129.8Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #7C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C14138.7Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #8C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C14108.4Semi standard non polar33892256
3-Galloylcatechin,3TMS,isomer #9C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C14122.7Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C13980.2Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #10C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C14015.5Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #11C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C14005.6Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #12C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C13992.8Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #13C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C13982.5Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #14C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C14077.6Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #15C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O3994.9Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #16C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O3978.7Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #17C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4029.7Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #18C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O3976.6Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #19C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O3955.2Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #2C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C13950.2Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #20C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(C1=CC=C(O)C(O)=C1)O24071.0Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #21C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C3989.9Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #22C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O4098.1Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #23C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4114.5Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #24C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4085.1Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #25C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O4073.6Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #3C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C13930.0Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #4C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13918.4Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #5C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C14029.7Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #6C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C14004.9Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #7C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C14029.6Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #8C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C14011.0Semi standard non polar33892256
3-Galloylcatechin,4TMS,isomer #9C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C14026.1Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C13915.0Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #10C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C13968.5Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #11C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C13948.0Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #12C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O3943.1Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #13C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3945.7Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #14C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3933.6Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #15C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O3920.7Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #16C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4028.3Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #2C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C13952.2Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #3C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13927.1Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #4C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C13950.7Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #5C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13927.3Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #6C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13908.4Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #7C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13961.7Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #8C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13968.8Semi standard non polar33892256
3-Galloylcatechin,5TMS,isomer #9C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13968.8Semi standard non polar33892256
3-Galloylcatechin,6TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C13927.4Semi standard non polar33892256
3-Galloylcatechin,6TMS,isomer #2C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13907.8Semi standard non polar33892256
3-Galloylcatechin,6TMS,isomer #3C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13921.2Semi standard non polar33892256
3-Galloylcatechin,6TMS,isomer #4C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13917.4Semi standard non polar33892256
3-Galloylcatechin,6TMS,isomer #5C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13954.5Semi standard non polar33892256
3-Galloylcatechin,6TMS,isomer #6C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C3927.8Semi standard non polar33892256
3-Galloylcatechin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C14736.8Semi standard non polar33892256
3-Galloylcatechin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC=C(O)C(O)=C1)O24709.5Semi standard non polar33892256
3-Galloylcatechin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O)=C1O4747.0Semi standard non polar33892256
3-Galloylcatechin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)C=C1O4769.2Semi standard non polar33892256
3-Galloylcatechin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC=C1O4769.9Semi standard non polar33892256
3-Galloylcatechin,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O4768.7Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14857.1Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4991.8Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O4975.0Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O4963.9Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C4924.7Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O5003.1Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O4986.6Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4936.0Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C14939.1Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14911.9Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C14912.7Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C14927.2Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC=C(O)C(O)=C2)=CC(O)=C1O4891.5Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(C1=CC=C(O)C(O)=C1)O24905.7Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O4907.5Semi standard non polar33892256
3-Galloylcatechin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC=C1O4893.8Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14899.2Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C14985.1Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C14924.8Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4933.0Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O4902.7Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O4965.1Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(C1=CC=C(O)C(O)=C1)O24913.3Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O4959.1Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O4929.8Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4945.5Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O5065.7Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14886.8Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4999.6Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C5005.0Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O5025.9Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O4964.0Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4968.2Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C5010.9Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14898.8Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14880.0Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14962.9Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C14949.4Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C15001.0Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14920.8Semi standard non polar33892256
3-Galloylcatechin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14967.1Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14925.5Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C15033.3Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C14980.8Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C15003.5Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14950.8Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=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)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C14950.2Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O5005.0Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O4949.9Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C4934.3Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O4977.8Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O4920.5Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14873.5Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=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)=C1)C(C1=CC=C(O)C(O)=C1)O24927.2Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C4964.8Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=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)C=C1O4999.7Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C5037.3Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C4975.3Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=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)=CC=C1O4967.4Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14952.1Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14924.1Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C15018.6Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14991.5Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14929.8Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14946.3Semi standard non polar33892256
3-Galloylcatechin,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14994.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0umi-0920000000-718b2102383cc9dc533e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (3 TMS) - 70eV, Positivesplash10-004l-1490224000-de77e2646c7aba3a8def2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (TBDMS_3_23) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (TBDMS_4_19) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (TBDMS_4_25) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylcatechin GC-MS ("3-Galloylcatechin,3TBDMS,#23" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Galloylcatechin , positive-QTOFsplash10-0079-0910000000-92b69eaf852b9bf351092017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylcatechin 10V, Positive-QTOFsplash10-000l-0920400000-e7005e91544f51f7efe12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylcatechin 20V, Positive-QTOFsplash10-0079-0910000000-a428a4e56e1884d5b86a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylcatechin 40V, Positive-QTOFsplash10-0079-2900000000-d86fe441a677946b22052016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylcatechin 10V, Negative-QTOFsplash10-0006-0310900000-98e9c41598a7496271272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylcatechin 20V, Negative-QTOFsplash10-0gdl-0913300000-af1ea1d6588fca8f1f9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylcatechin 40V, Negative-QTOFsplash10-00or-0900000000-60192713dbf412058de22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylcatechin 10V, Positive-QTOFsplash10-0096-0161900000-1739824a7c960dfce18f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylcatechin 20V, Positive-QTOFsplash10-00r6-0897800000-e90e5a4fca0e00cec2ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylcatechin 40V, Positive-QTOFsplash10-00g0-0955100000-3226faa5e6d981d911152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylcatechin 10V, Negative-QTOFsplash10-0006-0030900000-b644412d756bb6bc26ed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylcatechin 20V, Negative-QTOFsplash10-0gk9-0922300000-5376afd4a5683faab7382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylcatechin 40V, Negative-QTOFsplash10-05xr-1905100000-70b01b59055105e5f5052021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 ID139
FooDB IDFDB002572
KNApSAcK IDC00008865
Chemspider ID325907
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound367141
PDB IDNot Available
ChEBI ID252990
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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 magnesium ion binding
Specific function:
Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:
COMT
Uniprot ID:
P21964
Molecular weight:
30036.77
Reactions
3-Galloylcatechin → 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoatedetails
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
3-Galloylcatechin → 6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
3-Galloylcatechin → 6-{4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
3-Galloylcatechin → 6-{5-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
3-Galloylcatechin → 6-[5-({[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
3-Galloylcatechin → 6-[4-({[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
3-Galloylcatechin → 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
General function:
Lipid transport and metabolism
Specific function:
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:
CES1
Uniprot ID:
P23141
Molecular weight:
62520.62
Reactions
3-Galloylcatechin → 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-trioldetails
3,5-Digalloylepicatechin → 3-Galloylcatechindetails
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
3-Galloylcatechin → {5-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyphenyl}oxidanesulfonic aciddetails