Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 23:40:05 UTC
Update Date2022-03-07 02:55:44 UTC
HMDB IDHMDB0038365
Secondary Accession Numbers
  • HMDB38365
Metabolite Identification
Common Name(+)-Gallocatechin
Description(+)-Gallocatechin, also known as gallocatechol, belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety (+)-Gallocatechin is a bitter tasting compound (+)-Gallocatechin 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 grape wine, japanese persimmons (Diospyros kaki), and broad beans (Vicia faba) (+)-Gallocatechin has also been detected, but not quantified in, several different foods, such as guavas (Psidium guajava), common wheats (Triticum aestivum), almonds (Prunus dulcis), red beetroots (Beta vulgaris var. rubra), and muskmelons (Cucumis melo). This could make (+)-gallocatechin a potential biomarker for the consumption of these foods (+)-Gallocatechin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on (+)-Gallocatechin.
Structure
Data?1563863185
Synonyms
ValueSource
(+)-GallocatecholChEBI
(2R,3S)-(+)-GallocatechinChEBI
(2R,3S)-Flavan-3,3',4',5,5',7-hexolChEBI
(2R,3S)-Flavan-3,5,7,3',4',5'-hexolChEBI
(2R,3S)-GallocatechinChEBI
GallocatechinChEBI
GallocatecholKegg
EpigallocatechinMeSH
EpigallocatecholMeSH
Gallocatechol, (2R-cis)-isomerMeSH
Gallocatechol, (2R-trans)-isomerMeSH
Gallocatechol, (2S-trans)-isomerMeSH
(+)-trans-3,3',4',5,5',7-HexahydroxyflavanHMDB
CasuarinHMDB
d-GallocatechinHMDB
(2R,3S)-3,4-Dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triolPhytoBank
(+)-GallocatechinPhytoBank
NSC 674038PhytoBank
d-GallocatecholPhytoBank
Chemical FormulaC15H14O7
Average Molecular Weight306.27
Monoisotopic Molecular Weight306.073952791
IUPAC Name(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Traditional Name(+)-gallocatechin
CAS Registry Number970-73-0
SMILES
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
InChI KeyXMOCLSLCDHWDHP-SWLSCSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentEpigallocatechins
Alternative Parents
Substituents
  • Epigallocatechin
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • 1-benzopyran
  • Chromane
  • Benzopyran
  • Pyrogallol derivative
  • Benzenetriol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point189 - 191 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility15450 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.87 g/LALOGPS
logP0.71ALOGPS
logP1.49ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.73ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area130.61 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity75.98 m³·mol⁻¹ChemAxon
Polarizability29.03 ųChemAxon
Number of Rings3ChemAxon
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]+170.6531661259
DarkChem[M-H]-169.1831661259
DeepCCS[M+H]+173.7630932474
DeepCCS[M-H]-171.40230932474
DeepCCS[M-2H]-205.03130932474
DeepCCS[M+Na]+180.25930932474
AllCCS[M+H]+171.632859911
AllCCS[M+H-H2O]+168.132859911
AllCCS[M+NH4]+174.932859911
AllCCS[M+Na]+175.832859911
AllCCS[M-H]-169.632859911
AllCCS[M+Na-2H]-169.232859911
AllCCS[M+HCOO]-168.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+)-GallocatechinO[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C14841.8Standard polar33892256
(+)-GallocatechinO[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C13219.5Standard non polar33892256
(+)-GallocatechinO[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C13218.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+)-Gallocatechin,1TMS,isomer #1C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C13235.1Semi standard non polar33892256
(+)-Gallocatechin,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O23232.4Semi standard non polar33892256
(+)-Gallocatechin,1TMS,isomer #3C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C13294.9Semi standard non polar33892256
(+)-Gallocatechin,1TMS,isomer #4C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC(O)=C1O3279.2Semi standard non polar33892256
(+)-Gallocatechin,1TMS,isomer #5C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O3277.0Semi standard non polar33892256
(+)-Gallocatechin,2TMS,isomer #1C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O23179.7Semi standard non polar33892256
(+)-Gallocatechin,2TMS,isomer #10C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC(O[Si](C)(C)C)=C1O3216.5Semi standard non polar33892256
(+)-Gallocatechin,2TMS,isomer #11C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC(O)=C1O[Si](C)(C)C3164.0Semi standard non polar33892256
(+)-Gallocatechin,2TMS,isomer #2C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C13179.8Semi standard non polar33892256
(+)-Gallocatechin,2TMS,isomer #3C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC(O)=C1O3194.0Semi standard non polar33892256
(+)-Gallocatechin,2TMS,isomer #4C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O3197.3Semi standard non polar33892256
(+)-Gallocatechin,2TMS,isomer #5C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C13114.2Semi standard non polar33892256
(+)-Gallocatechin,2TMS,isomer #6C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC(O)=C1O3144.1Semi standard non polar33892256
(+)-Gallocatechin,2TMS,isomer #7C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O23137.7Semi standard non polar33892256
(+)-Gallocatechin,2TMS,isomer #8C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C13170.5Semi standard non polar33892256
(+)-Gallocatechin,2TMS,isomer #9C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C13180.6Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C13004.1Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #10C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC(O[Si](C)(C)C)=C1O3035.1Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #11C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O23007.6Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #12C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C13025.4Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #13C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13007.2Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #14C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3056.7Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #2C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC(O)=C1O3048.2Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #3C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O23014.3Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C13000.3Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #5C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C12977.4Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #6C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3094.7Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #7C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3060.0Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #8C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12959.7Semi standard non polar33892256
(+)-Gallocatechin,3TMS,isomer #9C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C13032.5Semi standard non polar33892256
(+)-Gallocatechin,4TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12884.8Semi standard non polar33892256
(+)-Gallocatechin,4TMS,isomer #10C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O22966.3Semi standard non polar33892256
(+)-Gallocatechin,4TMS,isomer #11C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C12984.0Semi standard non polar33892256
(+)-Gallocatechin,4TMS,isomer #2C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C12972.0Semi standard non polar33892256
(+)-Gallocatechin,4TMS,isomer #3C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2942.1Semi standard non polar33892256
(+)-Gallocatechin,4TMS,isomer #4C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O22922.6Semi standard non polar33892256
(+)-Gallocatechin,4TMS,isomer #5C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C12939.8Semi standard non polar33892256
(+)-Gallocatechin,4TMS,isomer #6C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C12920.9Semi standard non polar33892256
(+)-Gallocatechin,4TMS,isomer #7C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3000.2Semi standard non polar33892256
(+)-Gallocatechin,4TMS,isomer #8C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13017.3Semi standard non polar33892256
(+)-Gallocatechin,4TMS,isomer #9C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12985.4Semi standard non polar33892256
(+)-Gallocatechin,5TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12993.6Semi standard non polar33892256
(+)-Gallocatechin,5TMS,isomer #2C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12980.0Semi standard non polar33892256
(+)-Gallocatechin,5TMS,isomer #3C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O22950.8Semi standard non polar33892256
(+)-Gallocatechin,5TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C12968.0Semi standard non polar33892256
(+)-Gallocatechin,5TMS,isomer #5C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13012.5Semi standard non polar33892256
(+)-Gallocatechin,6TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13009.0Semi standard non polar33892256
(+)-Gallocatechin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C13562.8Semi standard non polar33892256
(+)-Gallocatechin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O23536.8Semi standard non polar33892256
(+)-Gallocatechin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C13572.1Semi standard non polar33892256
(+)-Gallocatechin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC(O)=C1O3599.9Semi standard non polar33892256
(+)-Gallocatechin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O3583.1Semi standard non polar33892256
(+)-Gallocatechin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O23716.7Semi standard non polar33892256
(+)-Gallocatechin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3788.9Semi standard non polar33892256
(+)-Gallocatechin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3708.0Semi standard non polar33892256
(+)-Gallocatechin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C13710.9Semi standard non polar33892256
(+)-Gallocatechin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3769.9Semi standard non polar33892256
(+)-Gallocatechin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O3746.1Semi standard non polar33892256
(+)-Gallocatechin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13643.2Semi standard non polar33892256
(+)-Gallocatechin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC(O)=C1O3679.4Semi standard non polar33892256
(+)-Gallocatechin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O23668.1Semi standard non polar33892256
(+)-Gallocatechin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13698.6Semi standard non polar33892256
(+)-Gallocatechin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C13710.6Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13750.7Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3798.6Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O23753.6Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13831.9Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13779.1Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3785.5Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3775.1Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O23767.2Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13750.3Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C13748.4Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3832.5Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3782.3Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13762.2Semi standard non polar33892256
(+)-Gallocatechin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13814.9Semi standard non polar33892256
(+)-Gallocatechin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13879.3Semi standard non polar33892256
(+)-Gallocatechin,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](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)O23888.2Semi standard non polar33892256
(+)-Gallocatechin,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](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)OC2=C13905.7Semi standard non polar33892256
(+)-Gallocatechin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13910.1Semi standard non polar33892256
(+)-Gallocatechin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3895.7Semi standard non polar33892256
(+)-Gallocatechin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O23856.2Semi standard non polar33892256
(+)-Gallocatechin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13901.2Semi standard non polar33892256
(+)-Gallocatechin,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13863.9Semi standard non polar33892256
(+)-Gallocatechin,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3878.6Semi standard non polar33892256
(+)-Gallocatechin,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13951.7Semi standard non polar33892256
(+)-Gallocatechin,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC(O)=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)=C13910.5Semi standard non polar33892256
(+)-Gallocatechin,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14073.2Semi standard non polar33892256
(+)-Gallocatechin,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=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)=C14045.0Semi standard non polar33892256
(+)-Gallocatechin,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](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)O24010.1Semi standard non polar33892256
(+)-Gallocatechin,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](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)OC2=C14023.4Semi standard non polar33892256
(+)-Gallocatechin,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](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)O2)C(O[Si](C)(C)C(C)(C)C)=C14071.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Gallocatechin GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0940000000-7217377fccff4c30649e2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Gallocatechin GC-MS (5 TMS) - 70eV, Positivesplash10-0udi-3110049000-8b1040defcae8063c7692017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Gallocatechin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Gallocatechin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - (+)-Gallocatechin LC-ESI-TOF , negative-QTOFsplash10-002r-0900000000-c1cd10a5867d444bd1d32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (+)-Gallocatechin LC-ESI-TOF , negative-QTOFsplash10-00n0-0910000000-06ff48cb1edb79736ede2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (+)-Gallocatechin LC-ESI-TOF , negative-QTOFsplash10-0a4i-0019000000-83d961b9674b7b1b2a652017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (+)-Gallocatechin LC-ESI-TOF , negative-QTOFsplash10-00p0-0941000000-47f58a4dd33c3125d0512017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Gallocatechin 10V, Positive-QTOFsplash10-0a4r-0729000000-fffbd456b9b51c7d02742016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Gallocatechin 20V, Positive-QTOFsplash10-000i-0911000000-203a6a86214265bc09e42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Gallocatechin 40V, Positive-QTOFsplash10-00ds-2900000000-023b154fc2d731ecee102016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Gallocatechin 10V, Negative-QTOFsplash10-0a4i-0219000000-db1826421845ecab14852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Gallocatechin 20V, Negative-QTOFsplash10-05n0-0922000000-86fb5a0b2fc6608156042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Gallocatechin 40V, Negative-QTOFsplash10-056r-2910000000-2375ce05cd5da757763c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Gallocatechin 10V, Negative-QTOFsplash10-0a4i-0019000000-b20f152234d6d77dcaa22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Gallocatechin 20V, Negative-QTOFsplash10-000i-0894000000-05dea610b2f972a7651e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Gallocatechin 40V, Negative-QTOFsplash10-000i-1930000000-7c643c8857e1259ab4fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Gallocatechin 10V, Positive-QTOFsplash10-0a4i-0029000000-3578b95ca9c1d3f41df22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Gallocatechin 20V, Positive-QTOFsplash10-05n0-0902000000-291e12c32e9cfe57384b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Gallocatechin 40V, Positive-QTOFsplash10-000i-1920000000-c1afce079042673ae3942021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.00830 +/- 0.00300 umol/mmol creatinineAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID126
FooDB IDFDB017705
KNApSAcK IDC00008817 C00035626
Chemspider ID58594
KEGG Compound IDC12127
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65084
PDB IDNot Available
ChEBI ID31018
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1867671
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.. .