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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:21:17 UTC
Update Date2022-03-07 02:55:37 UTC
HMDB IDHMDB0038069
Secondary Accession Numbers
  • HMDB38069
Metabolite Identification
Common NameGomphrenol 3-methylether 4'-glucuronide
DescriptionGomphrenol 3-methylether 4'-glucuronide belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Gomphrenol 3-methylether 4'-glucuronide has been detected, but not quantified in, green vegetables and spinaches (Spinacia oleracea). This could make gomphrenol 3-methylether 4'-glucuronide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gomphrenol 3-methylether 4'-glucuronide.
Structure
Thumb
Synonyms
ValueSource
3,4,5-Trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylateGenerator
Chemical FormulaC23H20O13
Average Molecular Weight504.3971
Monoisotopic Molecular Weight504.090390726
IUPAC Name3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1
InChI Identifier
InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)
InChI KeyQZRLCSNTKHSVAP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid O-glucuronides
Alternative Parents
Substituents
  • Flavonoid-4p-o-glucuronide
  • 3-methoxyflavonoid-skeleton
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • 3-methoxychromone
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Benzodioxole
  • Phenoxy compound
  • Phenol ether
  • Pyranone
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Hydroxy acid
  • Oxane
  • Monosaccharide
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Polyol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.74 g/LALOGPS
logP0.98ALOGPS
logP0.55ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.15ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area190.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity115.43 m³·mol⁻¹ChemAxon
Polarizability47.97 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
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]+215.12531661259
DarkChem[M-H]-212.45831661259
DeepCCS[M+H]+199.38130932474
DeepCCS[M-H]-196.98630932474
DeepCCS[M-2H]-229.86930932474
DeepCCS[M+Na]+205.29430932474
AllCCS[M+H]+212.932859911
AllCCS[M+H-H2O]+210.932859911
AllCCS[M+NH4]+214.832859911
AllCCS[M+Na]+215.432859911
AllCCS[M-H]-210.332859911
AllCCS[M+Na-2H]-211.032859911
AllCCS[M+HCOO]-212.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Gomphrenol 3-methylether 4'-glucuronideCOC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C15413.4Standard polar33892256
Gomphrenol 3-methylether 4'-glucuronideCOC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C14167.5Standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronideCOC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C14632.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Gomphrenol 3-methylether 4'-glucuronide,1TMS,isomer #1COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4382.6Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,1TMS,isomer #2COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4314.4Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,1TMS,isomer #3COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4372.0Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,1TMS,isomer #4COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4342.9Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,1TMS,isomer #5COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4367.8Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TMS,isomer #1COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4331.5Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TMS,isomer #10COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4296.3Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TMS,isomer #2COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4265.1Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TMS,isomer #3COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4319.0Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TMS,isomer #4COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4290.6Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TMS,isomer #5COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4289.9Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TMS,isomer #6COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4275.8Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TMS,isomer #7COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4269.2Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TMS,isomer #8COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4365.8Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TMS,isomer #9COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4306.6Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TMS,isomer #1COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4247.4Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TMS,isomer #10COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4285.1Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TMS,isomer #2COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4284.6Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TMS,isomer #3COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4256.6Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TMS,isomer #4COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4219.1Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TMS,isomer #5COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4217.9Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TMS,isomer #6COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4247.0Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TMS,isomer #7COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4269.9Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TMS,isomer #8COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4266.2Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TMS,isomer #9COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4228.4Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,4TMS,isomer #1COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4211.3Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,4TMS,isomer #2COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4232.6Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,4TMS,isomer #3COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4226.8Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,4TMS,isomer #4COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4190.0Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,4TMS,isomer #5COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4238.8Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,5TMS,isomer #1COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O4186.8Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,1TBDMS,isomer #1COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4665.1Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,1TBDMS,isomer #2COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4595.6Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,1TBDMS,isomer #3COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4660.5Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,1TBDMS,isomer #4COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4628.0Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,1TBDMS,isomer #5COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4635.0Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TBDMS,isomer #1COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4801.4Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TBDMS,isomer #10COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4790.2Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TBDMS,isomer #2COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4767.8Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TBDMS,isomer #3COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4820.7Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TBDMS,isomer #4COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4791.2Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TBDMS,isomer #5COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4782.8Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TBDMS,isomer #6COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4780.7Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TBDMS,isomer #7COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4769.0Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TBDMS,isomer #8COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4838.2Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,2TBDMS,isomer #9COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4811.8Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TBDMS,isomer #1COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4915.6Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TBDMS,isomer #10COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4992.1Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TBDMS,isomer #2COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4962.6Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TBDMS,isomer #3COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4918.4Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TBDMS,isomer #4COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4894.8Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TBDMS,isomer #5COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4898.3Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TBDMS,isomer #6COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4922.3Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TBDMS,isomer #7COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4976.1Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TBDMS,isomer #8COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4984.2Semi standard non polar33892256
Gomphrenol 3-methylether 4'-glucuronide,3TBDMS,isomer #9COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O4925.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0570-9206700000-a97bffec4d1935fd5f652017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide GC-MS (2 TMS) - 70eV, Positivesplash10-001i-6902327000-0cbd92a8cc22810d53892017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide 10V, Positive-QTOFsplash10-056r-0109640000-571a56ce423c743707a92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide 20V, Positive-QTOFsplash10-004i-0129100000-86feac30cad65e17f4a32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide 40V, Positive-QTOFsplash10-03gi-3459000000-deae7cf11b6d5704aafc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide 10V, Negative-QTOFsplash10-0ufr-1208690000-eb0652fd2a0977568e442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide 20V, Negative-QTOFsplash10-004i-1109300000-3f5f34571d578bfc4dab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide 40V, Negative-QTOFsplash10-03fr-2219000000-f686d0629229f6c57e782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide 10V, Positive-QTOFsplash10-0a4i-0000090000-cf2d6666ed603322b8842021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide 20V, Positive-QTOFsplash10-0a4i-0000090000-01b86bc79df94e935a232021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide 40V, Positive-QTOFsplash10-05o0-2930030000-4e932e0580ade1285fd32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide 10V, Negative-QTOFsplash10-0udi-0000090000-5cc9d24c77a1cfbee8c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide 20V, Negative-QTOFsplash10-0udi-0310090000-5856014331d3cc764e312021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gomphrenol 3-methylether 4'-glucuronide 40V, Negative-QTOFsplash10-014i-1932110000-1f24017fd75bb92041db2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017281
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74978460
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .