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Showing Compound Gomphrenol 3-methylether 4'-glucuronide (FDB017281)

Record Information
Version1.0
Creation date2010-04-08 22:13:00 UTC
Update date2025-11-19 01:53:07 UTC
Primary IDFDB017281
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number617-45-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
Gomphrenol 3-methylether 4'-glucuronidemanual
Gomphrenol 3-methylether 4'-O-b-D-glucuronidemanual
Gomphrenol 3-methylether 4'-O-b-D-glucuronopyranosidemanual
Predicted 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
Chemical FormulaC23H20O13
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
InChI IdentifierInChI=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
Isomeric SMILESCOC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1
Average Molecular Weight504.3971
Monoisotopic Molecular Weight504.090390726
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 54.77%; H 4.00%; O 41.24%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGomphrenol 3-methylether 4'-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0570-9206700000-a97bffec4d1935fd5f65Spectrum
Predicted GC-MSGomphrenol 3-methylether 4'-glucuronide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-6902327000-0cbd92a8cc22810d5389Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0109640000-571a56ce423c743707a92016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0129100000-86feac30cad65e17f4a32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03gi-3459000000-deae7cf11b6d5704aafc2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-1208690000-eb0652fd2a0977568e442016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1109300000-3f5f34571d578bfc4dab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-2219000000-f686d0629229f6c57e782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-cf2d6666ed603322b8842021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000090000-01b86bc79df94e935a232021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o0-2930030000-4e932e0580ade1285fd32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-5cc9d24c77a1cfbee8c62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0310090000-5856014331d3cc764e312021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1932110000-1f24017fd75bb92041db2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID74978460
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38069
CRC / DFC (Dictionary of Food Compounds) IDBBM49-S:KWY55-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference