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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2019-10-08 15:44:34 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240462
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methylgallic acid 3-glucuronide
Description4-Methylgallic acid 3-glucuronide belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on 4-Methylgallic acid 3-glucuronide.
Structure
Thumb
Synonyms
ValueSource
4-Methylgallate 3-glucuronideGenerator
(2S,4S,6S)-6-(5-Carboxy-3-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC14H16O11
Average Molecular Weight360.271
Monoisotopic Molecular Weight360.069261335
IUPAC Name(2S,4S,6S)-6-(5-carboxy-3-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,4S,6S)-6-(5-carboxy-3-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(OC2=CC(=CC(O)=C2OC)C(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O
InChI Identifier
InChI=1S/C14H16O11/c1-23-10-5(15)2-4(12(19)20)3-6(10)24-14-9(18)7(16)8(17)11(25-14)13(21)22/h2-3,7-9,11,14-18H,1H3,(H,19,20)(H,21,22)/t7-,8?,9?,11-,14+/m0/s1
InChI KeyOEYVJQPXEVSKDH-NJNVDNPHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • Gallic acid or derivatives
  • P-methoxybenzoic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Methoxyphenol
  • Hydroxybenzoic acid
  • Benzoic acid
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Beta-hydroxy acid
  • Alkyl aryl ether
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.11ALOGPS
logP-1.1ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area183.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.75 m³·mol⁻¹ChemAxon
Polarizability31.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+172.94530932474
DeepCCS[M-H]-170.5530932474
DeepCCS[M-2H]-203.96830932474
DeepCCS[M+Na]+180.16930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methylgallic acid 3-glucuronide[H][C@@]1(OC2=CC(=CC(O)=C2OC)C(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O4769.7Standard polar33892256
4-Methylgallic acid 3-glucuronide[H][C@@]1(OC2=CC(=CC(O)=C2OC)C(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O2881.8Standard non polar33892256
4-Methylgallic acid 3-glucuronide[H][C@@]1(OC2=CC(=CC(O)=C2OC)C(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O2948.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methylgallic acid 3-glucuronide,1TMS,isomer #1COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C3054.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,1TMS,isomer #2COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O3042.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,1TMS,isomer #3COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C1O3024.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,1TMS,isomer #4COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C1O3040.1Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,1TMS,isomer #5COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C1O3042.2Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,1TMS,isomer #6COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O[Si](C)(C)C3043.5Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #1COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C2988.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #10COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C1O2971.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #11COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C1O2957.3Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #12COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C1O[Si](C)(C)C2965.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #13COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O3011.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #14COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C3009.5Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #15COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C3025.8Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #2COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C3037.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #3COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C3038.1Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #4COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C3033.2Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #5COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2984.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #6COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C1O2937.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #7COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C1O2964.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #8COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C1O2958.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TMS,isomer #9COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O[Si](C)(C)C2973.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #1COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C2976.3Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #10COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2945.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #11COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C1O2917.8Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #12COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C1O2893.3Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #13COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C1O[Si](C)(C)C2910.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #14COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O2936.6Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #15COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C2950.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #16COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C2936.2Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #17COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O2967.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #18COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C2973.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #19COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C2961.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #2COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C2958.5Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #20COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C3018.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #3COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C2975.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #4COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2905.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #5COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C3030.2Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #6COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C3024.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #7COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2948.3Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #8COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C3024.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TMS,isomer #9COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2935.5Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #1COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C2992.8Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #10COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2931.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #11COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O2914.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #12COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C2935.3Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #13COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C2907.5Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #14COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C2944.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #15COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C2999.2Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #2COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C2990.1Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #3COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2908.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #4COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C2989.6Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #5COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2882.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #6COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2899.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #7COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C3036.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #8COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2945.1Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TMS,isomer #9COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2953.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,5TMS,isomer #1COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C3018.1Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,5TMS,isomer #2COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2944.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,5TMS,isomer #3COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2951.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,5TMS,isomer #4COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2930.1Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,5TMS,isomer #5COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2941.2Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,5TMS,isomer #6COC1=C(O)C=C(C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C2961.6Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,6TMS,isomer #1COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2973.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,1TBDMS,isomer #1COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3316.1Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,1TBDMS,isomer #2COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O3324.1Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,1TBDMS,isomer #3COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C1O3322.3Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,1TBDMS,isomer #4COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O3323.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,1TBDMS,isomer #5COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O3283.1Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,1TBDMS,isomer #6COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C3329.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #1COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3479.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #10COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O3495.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #11COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O3452.6Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #12COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C3487.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #13COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O3464.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #14COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C3513.2Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #15COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3471.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #2COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3502.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #3COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3464.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #4COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3502.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #5COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3487.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #6COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C1O3464.1Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #7COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O3491.2Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #8COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O3479.8Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,2TBDMS,isomer #9COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C3495.6Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #1COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3663.5Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #10COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3653.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #11COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O3640.6Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #12COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O3633.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #13COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C3638.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #14COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O3631.2Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #15COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C3653.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #16COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3642.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #17COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O3630.5Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #18COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C3670.1Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #19COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3631.2Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #2COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3644.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #20COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3632.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #3COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3659.7Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #4COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3635.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #5COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3646.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #6COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3669.8Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #7COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3653.3Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #8COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3649.4Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,3TBDMS,isomer #9COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3652.5Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #1COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3801.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #10COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3785.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #11COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O3779.8Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #12COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C3814.9Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #13COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3776.0Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #14COC1=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3784.5Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #15COC1=C(O)C=C(C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3812.2Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #2COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3836.6Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #3COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3787.2Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #4COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3797.5Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #5COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3771.1Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #6COC1=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3785.3Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #7COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3805.5Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #8COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3786.6Semi standard non polar33892256
4-Methylgallic acid 3-glucuronide,4TBDMS,isomer #9COC1=C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3805.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylgallic acid 3-glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylgallic acid 3-glucuronide 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 - 4-Methylgallic acid 3-glucuronide 10V, Negative-QTOFsplash10-0a4i-0109000000-8c4449d3d812f74065912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylgallic acid 3-glucuronide 20V, Negative-QTOFsplash10-00kr-0900000000-20796b67481ab20f872a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylgallic acid 3-glucuronide 40V, Negative-QTOFsplash10-00lr-5930000000-4b1c5a2ce364a44ade182021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylgallic acid 3-glucuronide 10V, Positive-QTOFsplash10-014i-0900000000-2f92cdb0a762ffd2eb342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylgallic acid 3-glucuronide 20V, Positive-QTOFsplash10-014r-0911000000-45ae2767490194f564222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylgallic acid 3-glucuronide 40V, Positive-QTOFsplash10-00kr-3920000000-9a11d62eba811fd6e9e42021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB093642
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156960875
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 ReferencesNot Available