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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:07:49 UTC
Update Date2022-03-07 02:56:17 UTC
HMDB IDHMDB0039625
Secondary Accession Numbers
  • HMDB39625
Metabolite Identification
Common Name2-Galloylglucose
Description2-Galloylglucose belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. 2-Galloylglucose has been detected, but not quantified in, green vegetables. This could make 2-galloylglucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Galloylglucose.
Structure
Data?1563863410
Synonyms
ValueSource
2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoic acidHMDB
Chemical FormulaC13H16O10
Average Molecular Weight332.2601
Monoisotopic Molecular Weight332.074346732
IUPAC Name2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate
Traditional Name2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate
CAS Registry Number98917-85-2
SMILES
OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O
InChI Identifier
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(13(21)22-7)23-12(20)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-19,21H,3H2
InChI KeyDZAITDYEHYKPKZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGalloyl esters
Alternative Parents
Substituents
  • Galloyl ester
  • Hexose monosaccharide
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Pyrogallol derivative
  • Benzenetriol
  • Benzoyl
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monosaccharide
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Hemiacetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility22.2 g/LALOGPS
logP-1.2ALOGPS
logP-1.3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity71.69 m³·mol⁻¹ChemAxon
Polarizability30.56 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]+175.60931661259
DarkChem[M-H]-174.51231661259
DeepCCS[M+H]+171.7230932474
DeepCCS[M-H]-169.36230932474
DeepCCS[M-2H]-203.530932474
DeepCCS[M+Na]+179.02630932474
AllCCS[M+H]+175.232859911
AllCCS[M+H-H2O]+172.132859911
AllCCS[M+NH4]+178.032859911
AllCCS[M+Na]+178.932859911
AllCCS[M-H]-170.832859911
AllCCS[M+Na-2H]-170.732859911
AllCCS[M+HCOO]-170.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-GalloylglucoseOCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O4749.3Standard polar33892256
2-GalloylglucoseOCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O3451.3Standard non polar33892256
2-GalloylglucoseOCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O2954.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Galloylglucose,1TMS,isomer #1C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O3213.1Semi standard non polar33892256
2-Galloylglucose,1TMS,isomer #2C[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C13239.3Semi standard non polar33892256
2-Galloylglucose,1TMS,isomer #3C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O)=C1O3205.7Semi standard non polar33892256
2-Galloylglucose,1TMS,isomer #4C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O)C2O)C=C1O3192.9Semi standard non polar33892256
2-Galloylglucose,1TMS,isomer #5C[Si](C)(C)OC1C(O)C(CO)OC(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C13231.7Semi standard non polar33892256
2-Galloylglucose,1TMS,isomer #6C[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O3223.6Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #1C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O3147.8Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #10C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O3059.4Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #11C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O3066.8Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #12C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O3094.4Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #13C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C3074.6Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #14C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1O3044.5Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #15C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1O3054.3Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #16C[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C3142.6Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #2C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O3095.7Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #3C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O3066.5Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #4C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O3124.2Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #5C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C3140.5Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #6C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C13132.9Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #7C[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C13159.8Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #8C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)=CC(O)=C1O3092.5Semi standard non polar33892256
2-Galloylglucose,2TMS,isomer #9C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C=C1O3056.8Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #1C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O2989.5Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #10C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C2956.4Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #11C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C3078.5Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #12C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C13063.9Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #13C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O2967.2Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #14C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C=C1O2955.1Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #15C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O2972.4Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #16C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C=C1O2966.7Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #17C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O2967.8Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #18C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C2946.6Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #19C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O2970.4Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #2C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O2947.9Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #20C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O2962.7Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #21C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C2949.2Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #22C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2955.7Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #23C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2942.5Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #24C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2975.0Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #25C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O2944.8Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #3C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O3071.5Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #4C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C3062.4Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #5C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O2963.5Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #6C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O2943.5Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #7C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O2966.6Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #8C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C2972.9Semi standard non polar33892256
2-Galloylglucose,3TMS,isomer #9C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O2955.0Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #1C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O2896.3Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #10C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C2902.3Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #11C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O2894.2Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #12C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C2884.9Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #13C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C2934.8Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #14C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C2905.4Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #15C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O2912.0Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #16C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O2898.2Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #17C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O2934.4Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #18C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C2911.5Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #19C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2939.7Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #2C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O2876.2Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #20C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2910.3Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #21C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2899.8Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #22C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2904.4Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #23C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2881.3Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #24C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2903.7Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #25C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2910.5Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #3C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O2902.3Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #4C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C2905.0Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #5C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O2895.6Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #6C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C2888.2Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #7C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C3002.1Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #8C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O2889.1Semi standard non polar33892256
2-Galloylglucose,4TMS,isomer #9C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O2914.5Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #1C[Si](C)(C)OCC1OC(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)C(O)C1O2874.6Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #10C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C2908.8Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #11C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C2897.1Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #12C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2892.0Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #13C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2885.9Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #14C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2913.8Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #15C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2898.3Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #16C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2889.6Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #2C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O2911.5Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #3C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C2900.8Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #4C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O2886.9Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #5C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C2882.0Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #6C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C2881.1Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #7C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C2883.0Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #8C[Si](C)(C)OCC1OC(O)C(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)C1O2915.1Semi standard non polar33892256
2-Galloylglucose,5TMS,isomer #9C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C2875.1Semi standard non polar33892256
2-Galloylglucose,6TMS,isomer #1C[Si](C)(C)OCC1OC(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)C(O[Si](C)(C)C)C1O2891.2Semi standard non polar33892256
2-Galloylglucose,6TMS,isomer #2C[Si](C)(C)OCC1OC(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)C(O)C1O[Si](C)(C)C2880.4Semi standard non polar33892256
2-Galloylglucose,6TMS,isomer #3C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C2888.9Semi standard non polar33892256
2-Galloylglucose,6TMS,isomer #4C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C2886.4Semi standard non polar33892256
2-Galloylglucose,6TMS,isomer #5C[Si](C)(C)OCC1OC(O)C(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)C1O[Si](C)(C)C2894.4Semi standard non polar33892256
2-Galloylglucose,6TMS,isomer #6C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2888.5Semi standard non polar33892256
2-Galloylglucose,7TMS,isomer #1C[Si](C)(C)OCC1OC(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)C(O[Si](C)(C)C)C1O[Si](C)(C)C2900.4Semi standard non polar33892256
2-Galloylglucose,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O3504.4Semi standard non polar33892256
2-Galloylglucose,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C13499.3Semi standard non polar33892256
2-Galloylglucose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O)=C1O3470.6Semi standard non polar33892256
2-Galloylglucose,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O)C2O)C=C1O3451.6Semi standard non polar33892256
2-Galloylglucose,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C13492.3Semi standard non polar33892256
2-Galloylglucose,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O3483.6Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O3613.9Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O3557.2Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3556.4Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3583.5Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3549.1Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O3571.3Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O3567.6Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C3595.2Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O3548.4Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O3546.0Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O3585.3Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C3596.5Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C13605.0Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C13624.7Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)=CC(O)=C1O3579.6Semi standard non polar33892256
2-Galloylglucose,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C=C1O3567.7Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O3654.5Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C3711.1Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3708.9Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C13699.0Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O3664.3Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O3696.1Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3680.7Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O3721.1Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3707.1Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3680.6Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3641.9Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O3687.4Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3695.3Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3663.0Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3708.0Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3675.4Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3691.6Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O3689.6Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O3702.2Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C3701.0Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O3681.2Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O3652.9Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(O)C(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)C1O3648.5Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O[Si](C)(C)C(C)(C)C3659.7Semi standard non polar33892256
2-Galloylglucose,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(O)C(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)C1O3698.6Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O3815.4Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C3840.4Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O3807.3Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C3801.0Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC1OC(O)C(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)C1O[Si](C)(C)C(C)(C)C3790.6Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC1OC(O)C(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)C1O[Si](C)(C)C(C)(C)C3867.9Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3768.4Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O3831.7Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3837.7Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3798.1Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3858.2Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O3778.5Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3812.5Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3794.3Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(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)=C1O3828.1Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(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)C3784.5Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(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)C3772.0Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(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)C3790.9Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O3782.5Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C3772.0Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O3842.5Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C3838.2Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3798.2Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O3763.1Semi standard non polar33892256
2-Galloylglucose,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O3851.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Galloylglucose GC-MS (Non-derivatized) - 70eV, Positivesplash10-0umu-9633000000-aba9a58204300719abc52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Galloylglucose GC-MS (5 TMS) - 70eV, Positivesplash10-004i-3603009000-ede87035edde20f86c9a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Galloylglucose 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 - 2-Galloylglucose 10V, Positive-QTOFsplash10-0gx0-0906000000-32f49d7f00b158a3bfec2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloylglucose 20V, Positive-QTOFsplash10-0w29-1902000000-e8e20f426e5a08a0359b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloylglucose 40V, Positive-QTOFsplash10-0udi-5900000000-58d4e97b9df583b0cc7a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloylglucose 10V, Negative-QTOFsplash10-02ai-2936000000-05230801f18cfb229bde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloylglucose 20V, Negative-QTOFsplash10-014i-2901000000-07eefc22e1241df70f742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloylglucose 40V, Negative-QTOFsplash10-016r-3900000000-c1eb95621591d63207fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloylglucose 10V, Negative-QTOFsplash10-001i-0549000000-020fb532ba6712c2a75d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloylglucose 20V, Negative-QTOFsplash10-0j6r-1932000000-8d0cb77b4468ad389de02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloylglucose 40V, Negative-QTOFsplash10-07fr-6910000000-d0872bb701cdb590a0a32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloylglucose 10V, Positive-QTOFsplash10-00kb-0269000000-11b52a24d5e7e202ba7d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloylglucose 20V, Positive-QTOFsplash10-0ue9-0695000000-7af19509f99f5f806a4a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Galloylglucose 40V, Positive-QTOFsplash10-0ufr-3900000000-ff3018222bfd9c3de0be2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019253
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14034252
PDB IDNot Available
ChEBI IDNot Available
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 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
2-Galloylglucose → 6-[2,3-dihydroxy-5-({[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
2-Galloylglucose → 6-[2,6-dihydroxy-4-({[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
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
2-Galloylglucose → [2,6-dihydroxy-4-({[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic aciddetails