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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2019-10-08 15:39:56 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240460
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methylcatechol 2-glucuronide
Description4-Methylcatechol 2-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. Based on a literature review very few articles have been published on 4-Methylcatechol 2-glucuronide.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H16O8
Average Molecular Weight300.263
Monoisotopic Molecular Weight300.084517475
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-5-methylphenoxy)oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-5-methylphenoxy)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(OC2=C(O)C=CC(C)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/t8-,9-,10+,11-,13+/m0/s1
InChI KeyUQDOAPRFPPMAOO-XPORZQOISA-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
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Phenoxy compound
  • Phenol ether
  • P-cresol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Beta-hydroxy acid
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Organic oxide
  • Hydrocarbon derivative
  • 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-0.41ALOGPS
logP-0.068ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.26ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.07 m³·mol⁻¹ChemAxon
Polarizability28.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+162.58430932474
DeepCCS[M-H]-159.67230932474
DeepCCS[M-2H]-194.130932474
DeepCCS[M+Na]+169.90130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methylcatechol 2-glucuronide[H][C@@]1(OC2=C(O)C=CC(C)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O4470.2Standard polar33892256
4-Methylcatechol 2-glucuronide[H][C@@]1(OC2=C(O)C=CC(C)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O2630.4Standard non polar33892256
4-Methylcatechol 2-glucuronide[H][C@@]1(OC2=C(O)C=CC(C)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O2500.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methylcatechol 2-glucuronide,1TMS,isomer #1CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C12503.0Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,1TMS,isomer #2CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C12448.1Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,1TMS,isomer #3CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C12441.0Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,1TMS,isomer #4CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C12453.5Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,1TMS,isomer #5CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C12461.3Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TMS,isomer #1CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C12472.5Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TMS,isomer #10CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C12461.3Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TMS,isomer #2CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C12476.4Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TMS,isomer #3CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C12487.9Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TMS,isomer #4CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C12489.2Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TMS,isomer #5CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C12442.7Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TMS,isomer #6CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C12448.3Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TMS,isomer #7CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C12442.7Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TMS,isomer #8CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C12454.3Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TMS,isomer #9CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C12461.9Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TMS,isomer #1CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C12474.1Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TMS,isomer #10CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C12474.4Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TMS,isomer #2CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C12482.8Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TMS,isomer #3CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C12475.7Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TMS,isomer #4CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C12482.7Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TMS,isomer #5CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C12497.5Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TMS,isomer #6CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C12486.9Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TMS,isomer #7CC1=CC=C(O)C(O[C@@H]2O[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]2O)=C12469.4Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TMS,isomer #8CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C12484.3Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TMS,isomer #9CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C12460.6Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,4TMS,isomer #1CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[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]2O)=C12531.5Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,4TMS,isomer #2CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C12552.9Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,4TMS,isomer #3CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C12529.3Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,4TMS,isomer #4CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C12524.7Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,4TMS,isomer #5CC1=CC=C(O)C(O[C@@H]2O[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]2O[Si](C)(C)C)=C12542.3Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,5TMS,isomer #1CC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[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]2O[Si](C)(C)C)=C12589.8Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,1TBDMS,isomer #1CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C12782.8Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,1TBDMS,isomer #2CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C12724.3Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,1TBDMS,isomer #3CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C12714.8Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,1TBDMS,isomer #4CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C12735.9Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,1TBDMS,isomer #5CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C12749.6Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TBDMS,isomer #1CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C12991.7Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TBDMS,isomer #10CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C12966.8Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TBDMS,isomer #2CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C13003.0Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TBDMS,isomer #3CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C13018.1Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TBDMS,isomer #4CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C13018.1Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TBDMS,isomer #5CC1=CC=C(O)C(O[C@@H]2O[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]2O)=C12979.9Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TBDMS,isomer #6CC1=CC=C(O)C(O[C@@H]2O[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]2O)=C12975.5Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TBDMS,isomer #7CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C12988.5Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TBDMS,isomer #8CC1=CC=C(O)C(O[C@@H]2O[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]2O)=C12954.5Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,2TBDMS,isomer #9CC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C12972.4Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TBDMS,isomer #1CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[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]2O)=C13230.9Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TBDMS,isomer #10CC1=CC=C(O)C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C13158.0Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TBDMS,isomer #2CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[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]2O)=C13231.2Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TBDMS,isomer #3CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C13236.3Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TBDMS,isomer #4CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[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]2O)=C13200.4Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TBDMS,isomer #5CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C13229.4Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TBDMS,isomer #6CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C13213.9Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TBDMS,isomer #7CC1=CC=C(O)C(O[C@@H]2O[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]2O)=C13175.3Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TBDMS,isomer #8CC1=CC=C(O)C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C13208.6Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,3TBDMS,isomer #9CC1=CC=C(O)C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C13179.6Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,4TBDMS,isomer #1CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[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]2O)=C13405.8Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,4TBDMS,isomer #2CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C13441.3Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,4TBDMS,isomer #3CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C13409.3Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,4TBDMS,isomer #4CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C13399.6Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,4TBDMS,isomer #5CC1=CC=C(O)C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C13396.5Semi standard non polar33892256
4-Methylcatechol 2-glucuronide,5TBDMS,isomer #1CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C13625.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylcatechol 2-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-Methylcatechol 2-glucuronide 10V, Positive-QTOFsplash10-0ufr-0926000000-7000c6d17db8d698ba732021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-glucuronide 20V, Positive-QTOFsplash10-056r-2921000000-32b139a162a749ed2f292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-glucuronide 40V, Positive-QTOFsplash10-056r-4900000000-f24ca51054be25a175472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-glucuronide 10V, Negative-QTOFsplash10-006t-0980000000-bac54cbad2dbd34503fb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-glucuronide 20V, Negative-QTOFsplash10-00di-4900000000-028eb71a42623f9f1d742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-glucuronide 40V, Negative-QTOFsplash10-00dl-9800000000-13e61121988894f6bad82021-09-24Wishart 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 IDFDB093641
KNApSAcK IDNot Available
Chemspider ID164643
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound189501
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