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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:04:00 UTC
Update Date2022-03-07 02:55:53 UTC
HMDB IDHMDB0038728
Secondary Accession Numbers
  • HMDB38728
Metabolite Identification
Common Namebeta-Glucogallin
Descriptionbeta-Glucogallin, also known as β-glucogallin, belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). beta-Glucogallin is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. beta-Glucogallin has also been detected, but not quantified in, green vegetables. This could make beta-glucogallin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on beta-Glucogallin.
Structure
Data?1563863247
Synonyms
ValueSource
b-GlucogallinGenerator
Β-glucogallinGenerator
1-Galloyl-glucoseHMDB
1-GalloylglucoseHMDB
1-O-(3,4,5-Trihydroxybenzoyl)-beta-D-glucopyranoseHMDB
1-O-Galloyl-b-D-glucopyranoseHMDB
beta-D-Glucopyranose, 1-(3,4,5-trihydroxybenzoate)HMDB
D-Glucose 1-(3,4,5-trihydroxybenzoate)HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxybenzoic acidGenerator
1-Glucosyl gallic acidGenerator
1-O-GalloylglucoseMeSH
GalloylglucoseMeSH
1-O-Galloyl-beta-D-glucoseMeSH
GlucogallinMeSH
Chemical FormulaC13H16O10
Average Molecular Weight332.2601
Monoisotopic Molecular Weight332.074346732
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxybenzoate
Traditional Nameglucogallin
CAS Registry Number13405-60-2
SMILES
OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2
InChI KeyGDVRUDXLQBVIKP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassNot Available
Direct ParentTannins
Alternative Parents
Substituents
  • Tannin
  • Galloyl ester
  • Hexose monosaccharide
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Benzenetriol
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monosaccharide
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Polyol
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point205 - 206 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility22.1 g/LALOGPS
logP-1.3ALOGPS
logP-1.3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)8.08ChemAxon
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
Polarizability30.69 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]+176.54231661259
DarkChem[M-H]-171.96531661259
DeepCCS[M+H]+171.73130932474
DeepCCS[M-H]-169.37330932474
DeepCCS[M-2H]-203.36730932474
DeepCCS[M+Na]+178.59430932474
AllCCS[M+H]+175.132859911
AllCCS[M+H-H2O]+172.032859911
AllCCS[M+NH4]+178.032859911
AllCCS[M+Na]+178.832859911
AllCCS[M-H]-170.332859911
AllCCS[M+Na-2H]-170.232859911
AllCCS[M+HCOO]-170.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-GlucogallinOCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O4793.4Standard polar33892256
beta-GlucogallinOCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O3405.3Standard non polar33892256
beta-GlucogallinOCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O2968.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-Glucogallin,1TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O3218.3Semi standard non polar33892256
beta-Glucogallin,1TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O3206.0Semi standard non polar33892256
beta-Glucogallin,1TMS,isomer #3C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1O3166.4Semi standard non polar33892256
beta-Glucogallin,1TMS,isomer #4C[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(CO)C(O)C1O3251.8Semi standard non polar33892256
beta-Glucogallin,1TMS,isomer #5C[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O3241.7Semi standard non polar33892256
beta-Glucogallin,1TMS,isomer #6C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O3240.1Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O3096.0Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #10C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C3049.6Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #11C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1O3044.7Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #12C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1O3050.3Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #13C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1O3044.4Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #14C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O3132.2Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #15C[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C3166.3Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #16C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C3133.9Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #2C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O3048.5Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #3C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O3149.5Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #4C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O3134.0Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #5C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C3146.5Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #6C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O3062.5Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #7C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O3043.2Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #8C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O3075.5Semi standard non polar33892256
beta-Glucogallin,2TMS,isomer #9C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O3082.9Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O2947.5Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #10C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3123.1Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #11C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3074.6Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #12C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O2948.5Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #13C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O2964.3Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #14C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O2959.8Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #15C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C2947.6Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #16C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O2971.6Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #17C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O2977.2Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #18C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C2946.9Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #19C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2959.1Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #2C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O2915.6Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #20C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2941.4Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #21C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2946.5Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #22C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O2948.9Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #23C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O2956.1Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #24C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O2962.6Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #25C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C3081.8Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #3C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O2977.8Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #4C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O2944.1Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #5C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C2964.5Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #6C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O2947.5Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #7C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O2966.8Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #8C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C2943.8Semi standard non polar33892256
beta-Glucogallin,3TMS,isomer #9C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3085.7Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O2870.2Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #10C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2930.0Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #11C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2918.2Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #12C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2974.1Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #13C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2927.1Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #14C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3105.2Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #15C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O2933.0Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #16C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O2930.1Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #17C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C2901.9Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #18C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2937.0Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #19C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2910.4Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #2C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O2911.7Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #20C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2919.2Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #21C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2927.6Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #22C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2899.0Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #23C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2917.2Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #24C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2899.6Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #25C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O2902.7Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #3C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O2923.0Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #4C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C2909.5Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #5C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O2883.8Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #6C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O2891.4Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #7C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C2884.4Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #8C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2919.8Semi standard non polar33892256
beta-Glucogallin,4TMS,isomer #9C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2986.5Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O2892.1Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #10C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2971.9Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #11C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2964.1Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #12C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2903.3Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #13C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2889.4Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #14C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2910.8Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #15C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2915.8Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #16C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2900.7Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #2C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O2894.2Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #3C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C2886.8Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #4C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2926.0Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #5C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2964.4Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #6C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2938.4Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #7C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2913.8Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #8C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2946.3Semi standard non polar33892256
beta-Glucogallin,5TMS,isomer #9C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2924.4Semi standard non polar33892256
beta-Glucogallin,6TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2923.7Semi standard non polar33892256
beta-Glucogallin,6TMS,isomer #2C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2947.5Semi standard non polar33892256
beta-Glucogallin,6TMS,isomer #3C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2941.7Semi standard non polar33892256
beta-Glucogallin,6TMS,isomer #4C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2966.7Semi standard non polar33892256
beta-Glucogallin,6TMS,isomer #5C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2948.3Semi standard non polar33892256
beta-Glucogallin,6TMS,isomer #6C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2904.2Semi standard non polar33892256
beta-Glucogallin,7TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2943.2Semi standard non polar33892256
beta-Glucogallin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O3514.1Semi standard non polar33892256
beta-Glucogallin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O3465.1Semi standard non polar33892256
beta-Glucogallin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1O3432.8Semi standard non polar33892256
beta-Glucogallin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(CO)C(O)C1O3501.0Semi standard non polar33892256
beta-Glucogallin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O3490.6Semi standard non polar33892256
beta-Glucogallin,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O3493.9Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O3532.0Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3523.7Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O3565.7Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O3561.7Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O3556.3Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O3585.5Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C3598.7Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C3581.4Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O3526.7Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3593.7Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3585.9Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3585.8Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O3551.7Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O3551.3Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3551.9Semi standard non polar33892256
beta-Glucogallin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3556.6Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O3656.7Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3734.4Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3682.1Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O3644.8Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3647.5Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3698.0Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3661.8Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3661.8Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3706.7Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3672.2Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3680.0Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O3629.5Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3655.2Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3671.1Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O3689.9Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O3696.3Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O3708.4Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1C(CO)OC(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)C3687.3Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3629.1Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3649.6Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3630.4Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3681.6Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3698.3Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3689.0Semi standard non polar33892256
beta-Glucogallin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3684.1Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O3750.7Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3808.0Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3853.6Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3909.9Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3867.5Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3861.6Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3766.7Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3840.8Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3798.2Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3835.1Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3793.0Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O3807.2Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3778.1Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)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)=C1O3848.3Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)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)C3803.8Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)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)C3794.5Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)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)C3772.0Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O3831.3Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3842.0Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3819.9Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(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)C(O)C1O3773.6Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3805.9Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3784.1Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3794.2Semi standard non polar33892256
beta-Glucogallin,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3834.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Glucogallin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zfr-7913000000-39279afbe88750f52f0c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Glucogallin GC-MS (5 TMS) - 70eV, Positivesplash10-004i-2603009000-97d286b5c38eafa339312017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Glucogallin 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 - beta-Glucogallin 6V, Negative-QTOFsplash10-014i-0900000000-b49d9bd12f4c2e82db322021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Glucogallin 10V, Positive-QTOFsplash10-0fk9-0902000000-0c84b6c8e74dfd13d3a22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Glucogallin 20V, Positive-QTOFsplash10-0udi-0900000000-03973e83a0db08c1b5a52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Glucogallin 40V, Positive-QTOFsplash10-0ufr-2900000000-4cad2ae123289e57d1392016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Glucogallin 10V, Negative-QTOFsplash10-0gc0-1904000000-f28c95d9eb03001386272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Glucogallin 20V, Negative-QTOFsplash10-02t9-2901000000-9b510243388f6158b7cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Glucogallin 40V, Negative-QTOFsplash10-016u-7900000000-21d7773cb744645d8c252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Glucogallin 10V, Positive-QTOFsplash10-001j-0609000000-77163b65b4960d87626c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Glucogallin 20V, Positive-QTOFsplash10-0uea-1930000000-52a8aabde2c631d0f8212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Glucogallin 40V, Positive-QTOFsplash10-0pb9-6920000000-3cab23f2d061689904632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Glucogallin 10V, Negative-QTOFsplash10-00o0-0905000000-3ea0bd89e280924a78302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Glucogallin 20V, Negative-QTOFsplash10-0lgi-2901000000-f508299e5e64087f04742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Glucogallin 40V, Negative-QTOFsplash10-00tb-5900000000-31a1130332ca97e02e9d2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen 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 IDFDB018137
KNApSAcK IDC00038195
Chemspider ID3818711
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlucogallin
METLIN IDNot Available
PubChem Compound4628122
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
beta-Glucogallin → 6-[2,3-dihydroxy-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
beta-Glucogallin → 6-[2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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
beta-Glucogallin → [2,6-dihydroxy-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)phenyl]oxidanesulfonic aciddetails