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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:17:12 UTC
Update Date2022-03-07 02:57:05 UTC
HMDB IDHMDB0041593
Secondary Accession Numbers
  • HMDB41593
Metabolite Identification
Common Name4-Glucogallic acid
Description4-Glucogallic acid, also known as 4-glucogallate, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-Glucogallic acid is found, on average, in the highest concentration within highbush blueberries (Vaccinium corymbosum) and blackcurrants (Ribes nigrum). 4-Glucogallic acid has also been detected, but not quantified in, several different foods, such as gooseberries (Ribes uva-crispa), jostaberries (Ribes × nidigrolaria), redcurrants (Ribes rubrum), rubus (blackberry, raspberry), and strawberries (Fragaria X ananassa). This could make 4-glucogallic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Glucogallic acid.
Structure
Data?1563863681
Synonyms
ValueSource
4-GlucogallateGenerator
Gallic acid 4-O-glucosideHMDB
3,5-Dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoateGenerator
Gallate 4-glucosideGenerator
Chemical FormulaC13H16O10
Average Molecular Weight332.261
Monoisotopic Molecular Weight332.074346715
IUPAC Name3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid
Traditional Name3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/t7-,8-,9+,10-,13+/m1/s1
InChI KeyYPSNWSNUXIIKHO-YANYRWCTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Hexose monosaccharide
  • Gallic acid or derivatives
  • O-glycosyl compound
  • Hydroxybenzoic acid
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Phenol ether
  • Benzoyl
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Sugar acid
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

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 Solubility20.4 g/LALOGPS
logP-1.1ALOGPS
logP-1.5ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.88ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity71.4 m³·mol⁻¹ChemAxon
Polarizability29.94 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]+173.84831661259
DarkChem[M-H]-170.92731661259
DeepCCS[M+H]+167.1830932474
DeepCCS[M-H]-164.88830932474
DeepCCS[M-2H]-198.12730932474
DeepCCS[M+Na]+173.74430932474
AllCCS[M+H]+173.832859911
AllCCS[M+H-H2O]+170.832859911
AllCCS[M+NH4]+176.632859911
AllCCS[M+Na]+177.432859911
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
4-Glucogallic acid[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O4994.1Standard polar33892256
4-Glucogallic acid[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O3102.2Standard non polar33892256
4-Glucogallic acid[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O2911.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Glucogallic acid,1TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O2955.8Semi standard non polar33892256
4-Glucogallic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O2986.7Semi standard non polar33892256
4-Glucogallic acid,1TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C12929.1Semi standard non polar33892256
4-Glucogallic acid,1TMS,isomer #4C[Si](C)(C)O[C@H]1[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@@H](O)[C@@H]1O2948.8Semi standard non polar33892256
4-Glucogallic acid,1TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@H]1O2959.8Semi standard non polar33892256
4-Glucogallic acid,1TMS,isomer #6C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@H]1O2950.7Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O2924.4Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #10C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2920.7Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #11C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O)=C12871.8Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #12C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=C12869.9Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #13C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=C12879.3Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #14C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@@H]1CO2898.3Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #15C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@H]1O2902.5Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #16C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@H]1O[Si](C)(C)C2891.7Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O2899.4Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O2916.7Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O2906.9Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C2930.4Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C12920.8Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #7C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O2973.3Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #8C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2916.4Semi standard non polar33892256
4-Glucogallic acid,2TMS,isomer #9C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2919.0Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O2934.1Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #10C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C2924.2Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #11C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2899.2Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #12C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C12897.9Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #13C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C12849.2Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #14C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C12852.7Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #15C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C12860.3Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #16C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2943.0Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #17C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2933.5Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #18C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2934.6Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #19C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2894.7Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O2840.6Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #20C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2897.7Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #21C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2894.4Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #22C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=C12837.5Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #23C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=C12857.6Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #24C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=C12841.4Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #25C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C2883.0Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O2906.4Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O2893.5Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C2902.6Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #6C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O2835.3Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #7C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O2848.4Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #8C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C2832.3Semi standard non polar33892256
4-Glucogallic acid,3TMS,isomer #9C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O2902.5Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O2844.1Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #10C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2904.2Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #11C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O2863.3Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #12C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C2909.1Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #13C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2859.1Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #14C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2917.8Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #15C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C12870.5Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #16C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C12875.8Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #17C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C12867.1Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #18C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C12863.7Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #19C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C12863.7Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O2923.5Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #20C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C12859.9Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #21C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2934.9Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #22C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2927.0Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #23C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2931.9Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #24C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2902.8Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #25C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=C12859.3Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O2911.1Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C2922.4Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O2834.3Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #6C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O2843.7Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #7C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C2837.7Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #8C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O2899.3Semi standard non polar33892256
4-Glucogallic acid,4TMS,isomer #9C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C2927.4Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O2868.4Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #10C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2930.0Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #11C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2880.5Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #12C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C12904.6Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #13C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C12894.2Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #14C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C12893.0Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #15C[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C12884.1Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #16C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2931.7Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O2872.5Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C2871.0Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O2917.1Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C2937.4Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #6C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2924.0Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #7C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O2860.5Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #8C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C2880.6Semi standard non polar33892256
4-Glucogallic acid,5TMS,isomer #9C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2865.5Semi standard non polar33892256
4-Glucogallic acid,6TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O2888.0Semi standard non polar33892256
4-Glucogallic acid,6TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C2891.9Semi standard non polar33892256
4-Glucogallic acid,6TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2890.2Semi standard non polar33892256
4-Glucogallic acid,6TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2950.6Semi standard non polar33892256
4-Glucogallic acid,6TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2890.0Semi standard non polar33892256
4-Glucogallic acid,6TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C12915.4Semi standard non polar33892256
4-Glucogallic acid,7TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2914.1Semi standard non polar33892256
4-Glucogallic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O3233.4Semi standard non polar33892256
4-Glucogallic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3237.0Semi standard non polar33892256
4-Glucogallic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C13221.7Semi standard non polar33892256
4-Glucogallic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@@H](O)[C@@H]1O3222.2Semi standard non polar33892256
4-Glucogallic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@H]1O3221.9Semi standard non polar33892256
4-Glucogallic acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@H]1O3221.7Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O3381.8Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3422.0Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(O)=C13415.7Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=C13418.9Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C13429.0Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@@H]1CO3420.4Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@H]1O3427.9Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3410.0Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O3426.5Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3409.5Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3411.5Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3413.0Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C13426.6Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3448.3Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3416.9Semi standard non polar33892256
4-Glucogallic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3422.3Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O3562.0Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3599.8Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3573.1Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C13642.2Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C13607.9Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C13611.3Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13615.8Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3623.6Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3624.3Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3611.7Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3577.2Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O3590.3Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3583.4Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3590.5Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=C13598.7Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C13610.2Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C13612.0Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C(O)C=C(C(=O)O)C=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C3583.9Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3560.7Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3559.6Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3562.0Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3624.0Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3616.5Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3610.9Semi standard non polar33892256
4-Glucogallic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3573.9Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O3769.7Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3728.9Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3768.6Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3797.6Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3765.8Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3771.6Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C13792.8Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C13800.0Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13802.5Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C13749.8Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13756.4Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3752.4Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13757.3Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3756.7Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3765.5Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3768.3Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3732.3Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C13762.7Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3749.5Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3751.1Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3758.3Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3750.7Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3744.9Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3727.5Semi standard non polar33892256
4-Glucogallic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3760.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w90-6945000000-c56ba3e373e935ea980e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (5 TMS) - 70eV, Positivesplash10-004i-2402019000-e9106a7d4c43eab6a9e22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_3_3) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_4_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_4_2) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_4_3) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_4_4) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_4_5) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_4_8) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (TBDMS_4_9) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Glucogallic acid GC-MS ("4-Glucogallic acid,3TBDMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Glucogallic acid 10V, Positive-QTOFsplash10-00yi-0926000000-06fa15afd446ec0619492017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Glucogallic acid 20V, Positive-QTOFsplash10-0fk9-0900000000-8b85b9db5996c2d0db242017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Glucogallic acid 40V, Positive-QTOFsplash10-0fi0-1900000000-67fc4b41b0f3f3d394202017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Glucogallic acid 10V, Negative-QTOFsplash10-00lr-1839000000-dd245ed5c1430c69ce092017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Glucogallic acid 20V, Negative-QTOFsplash10-014i-1911000000-1932579114ad502963f32017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Glucogallic acid 40V, Negative-QTOFsplash10-01di-3900000000-f7cf955e4f5b91d147d52017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Glucogallic acid 10V, Positive-QTOFsplash10-0udi-0900000000-4a4f1ff86c40fc391cb22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Glucogallic acid 20V, Positive-QTOFsplash10-0ufr-0900000000-3a690ebda3080bcfdae42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Glucogallic acid 40V, Positive-QTOFsplash10-00ds-9620000000-34276312692db2bb9de12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Glucogallic acid 10V, Negative-QTOFsplash10-001i-0319000000-cc2f8daa2f94bb475ce02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Glucogallic acid 20V, Negative-QTOFsplash10-0f89-1932000000-8664792e13f63d93bede2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Glucogallic acid 40V, Negative-QTOFsplash10-0104-8900000000-62121b6fdb0174410be52021-09-23Wishart 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 ID435
FooDB IDFDB021732
KNApSAcK IDNot Available
Chemspider ID8263651
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10088114
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.. .