Hmdb loader
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 14:57:36 UTC
HMDB IDHMDB0000496
Secondary Accession Numbers
  • HMDB00496
Metabolite Identification
Common Name3-Methoxy-4-hydroxyphenylglycol glucuronide
Description3-Methoxy-4-hydroxyphenylglycol glucuronide, also known as MHPG glucuronide, 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. 3-Methoxy-4-hydroxyphenylglycol glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582752135
Synonyms
ValueSource
MHPG GlucuronideHMDB
(2S,3S,4S,5R,6S)-6-[4-(1,2-Dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylateHMDB
3-Methoxy-4-hydroxyphenylglycol glucuronideMeSH
Chemical FormulaC15H20O10
Average Molecular Weight360.3133
Monoisotopic Molecular Weight360.10564686
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Namemhpg glucuronide
CAS Registry Number52002-41-2
SMILES
COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)CO
InChI Identifier
InChI=1S/C15H20O10/c1-23-9-4-6(7(17)5-16)2-3-8(9)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,7,10-13,15-20H,5H2,1H3,(H,21,22)/t7?,10-,11-,12+,13-,15+/m0/s1
InChI KeyVMWCOZPKGQMCRO-UICVJNQZSA-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
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • O-glycosyl compound
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • Monosaccharide
  • Hydroxy acid
  • Pyran
  • Oxane
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Polyol
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic alcohol
  • Primary alcohol
  • Organic oxide
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
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 Solubility15.6 g/LALOGPS
logP-1.6ALOGPS
logP-1.8ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area166.14 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity79.29 m³·mol⁻¹ChemAxon
Polarizability33.7 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]+184.93631661259
DarkChem[M-H]-180.32531661259
AllCCS[M+H]+182.8332859911
AllCCS[M-H]-178.95232859911
DeepCCS[M+H]+179.31630932474
DeepCCS[M-H]-176.9230932474
DeepCCS[M-2H]-209.92930932474
DeepCCS[M+Na]+185.22930932474
AllCCS[M+H]+182.832859911
AllCCS[M+H-H2O]+180.032859911
AllCCS[M+NH4]+185.432859911
AllCCS[M+Na]+186.232859911
AllCCS[M-H]-179.032859911
AllCCS[M+Na-2H]-179.032859911
AllCCS[M+HCOO]-179.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methoxy-4-hydroxyphenylglycol glucuronideCOC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)CO3942.1Standard polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronideCOC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)CO3133.3Standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronideCOC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)CO3109.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TMS,isomer #1COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2961.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TMS,isomer #2COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2962.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TMS,isomer #3COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2960.7Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TMS,isomer #4COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2956.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TMS,isomer #5COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O2954.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TMS,isomer #6COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O2967.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #1COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2899.5Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #10COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2898.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #11COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2916.5Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #12COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2919.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #13COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2883.6Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #14COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2902.2Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #15COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O2905.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #2COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2912.1Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #3COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2923.1Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #4COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2925.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #5COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2931.5Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #6COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2907.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #7COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2917.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #8COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2911.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #9COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2928.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #1COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2839.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #10COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2864.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #11COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2832.5Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #12COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2842.2Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #13COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2851.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #14COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2840.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #15COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2851.1Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #16COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[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
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #17COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2834.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #18COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2844.7Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #19COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2843.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #2COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2847.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #20COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2780.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #3COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2853.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #4COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2871.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #5COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2848.5Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #6COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2849.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #7COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2868.6Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #8COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2874.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #9COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2902.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #1COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2793.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #10COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2901.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #11COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2804.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #12COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2804.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #13COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2823.6Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #14COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2829.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #15COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2794.6Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #2COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2812.6Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #3COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2832.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #4COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2838.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #5COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2869.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #6COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2848.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #7COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2843.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #8COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2873.6Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #9COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2850.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,5TMS,isomer #1COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2835.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,5TMS,isomer #2COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2866.6Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,5TMS,isomer #3COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2828.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,5TMS,isomer #4COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2866.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,5TMS,isomer #5COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2873.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,5TMS,isomer #6COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2828.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,6TMS,isomer #1COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2890.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TBDMS,isomer #1COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3209.7Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TBDMS,isomer #2COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3220.1Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TBDMS,isomer #3COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3224.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TBDMS,isomer #4COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3230.6Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TBDMS,isomer #5COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O3210.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TBDMS,isomer #6COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O3210.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #1COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3404.1Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #10COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3406.1Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #11COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3414.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #12COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3428.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #13COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3399.1Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #14COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3414.2Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #15COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O3374.1Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #2COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3410.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #3COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3423.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #4COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3393.1Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #5COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3398.7Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #6COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3424.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #7COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3423.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #8COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3421.2Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #9COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3395.1Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #1COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3557.2Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #10COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[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)C3550.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #11COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3563.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #12COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3589.1Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #13COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3563.7Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #14COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3596.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #15COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3561.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #16COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[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)C3565.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #17COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3562.6Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #18COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3592.6Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #19COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3598.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #2COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3589.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #20COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3556.2Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #3COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3568.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #4COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3580.5Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #5COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3599.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #6COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3559.2Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #7COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3581.7Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #8COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[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]1O3570.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #9COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[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)C3604.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #1COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3725.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #10COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[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]1O[Si](C)(C)C(C)(C)C3741.9Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #11COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3719.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #12COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3698.1Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #13COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[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)C3710.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #14COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[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)C3714.0Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #15COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3727.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #2COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3702.7Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #3COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3720.6Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #4COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[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]1O3713.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #5COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[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)C3749.8Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #6COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[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)C3713.3Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #7COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[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]1O3718.4Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #8COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[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)C3756.6Semi standard non polar33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #9COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[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)C3711.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-8369000000-38eb7f3b8b8b7ce0d6bd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (4 TMS) - 70eV, Positivesplash10-001i-3542059000-16032c3306e5a21d12762017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 10V, Positive-QTOFsplash10-029l-0906000000-102c4a0b9fc260913ad72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 20V, Positive-QTOFsplash10-014r-0900000000-a7cfde852530158d455d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 40V, Positive-QTOFsplash10-014i-0900000000-083c4bc276665344a1072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 10V, Negative-QTOFsplash10-0api-2719000000-32a87140eafd1662087f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 20V, Negative-QTOFsplash10-00lr-1932000000-2529a0237453fcab4ad32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 40V, Negative-QTOFsplash10-00si-3900000000-41be27fec598029b30712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 10V, Positive-QTOFsplash10-01r6-0119000000-60214286695be3f3ad882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 20V, Positive-QTOFsplash10-002u-0897000000-109fcc6cbfc7596588542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 40V, Positive-QTOFsplash10-06ui-1910000000-eb01d47af98ed0c0d02f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 10V, Negative-QTOFsplash10-0a4l-0329000000-37c52c5bd5d6e2478aaf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 20V, Negative-QTOFsplash10-05o3-8964000000-9d425a0111b1d08db4402021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 40V, Negative-QTOFsplash10-06ec-5931000000-e4092ec4cc92113f792f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineDetected and Quantified0.18 +/- 0.022 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified0.15 +/- 0.015 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified0.081+/- 0.012 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022075
KNApSAcK IDNot Available
Chemspider ID17215958
KEGG Compound IDC03033
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID1593
PubChem Compound22833525
PDB IDNot Available
ChEBI ID89405
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. Shimizu H, LaBrosse EH: Metabolism of catecholamines--identification and quantification of 3-methoxy-4-hydroxyphenylglycol glucuronide in human urine. Biochem Pharmacol. 1969 Jul;18(7):1643-54. [PubMed:5806107 ]
  2. Muller HU, Riemann D, Berger M, Muller WE: The influence of total sleep deprivation on urinary excretion of catecholamine metabolites in major depression. Acta Psychiatr Scand. 1993 Jul;88(1):16-20. [PubMed:8396844 ]
  3. Peyrin L, Pequignot JM, Lacour JR, Fourcade J: Relationships between catecholamine or 3-methoxy 4-hydroxy phenylglycol changes and the mental performance under submaximal exercise in man. Psychopharmacology (Berl). 1987;93(2):188-92. [PubMed:3122251 ]
  4. Buchanan DN, Fucek FR, Domino EF: Analysis of urinary 4-hydroxy-3-methoxyphenylethylene glycol as vanillyl alcohol by high-performance liquid chromatography with amperometric detection. J Chromatogr. 1979 Mar 1;162(3):394-400. [PubMed:528605 ]

Only showing the first 10 proteins. There are 18 proteins in total.

Enzymes

General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:
UGT2B28
Uniprot ID:
Q9BY64
Molecular weight:
38742.9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
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.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
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. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:
UGT2B15
Uniprot ID:
P54855
Molecular weight:
61035.815
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:
UGT2A1
Uniprot ID:
Q9Y4X1
Molecular weight:
60771.605
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
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 has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
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.
Gene Name:
UGT1A3
Uniprot ID:
P35503
Molecular weight:
60337.835
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. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:
UGT2B17
Uniprot ID:
O75795
Molecular weight:
61094.915

Only showing the first 10 proteins. There are 18 proteins in total.