metabolite

Showing entry for 4'-O-methyl-luteolin-3'-O-b-D-Glucuronide

Identification

PhytoHub ID
PHUB002985
Name
4'-O-methyl-luteolin-3'-O-b-D-Glucuronide
Systematic Name
4'-methoxyluteolin-3'-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
476.39
Monoisotopic Mass
476.095476084
Chemical Formula
C22H20O12
IUPAC Name
6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
VATVKLJSQQBZTF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C22H20O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)
SMILES
COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
12
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
192.44
Refractivity
111.38889999999999
Polarizability
45.106553850750686
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868279779512547
pKa (strongest acidic)
3.038990174651047
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Flavones (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
LuteolinPolyphenolsFlavonoidsFlavonesShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zi0-0026900000-c81f47fc47f86126bef92019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0179100000-6c18b6dc105c241556cd2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ff9-1592000000-60d793fa1f5689ef0a392019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-1240900000-88919235b3ac5136342e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-1190300000-b97b4c64963970492e592019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0532-2290000000-e2334b971c1749cb41822019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-7a0023309b90bba62f102021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000900000-0b811ae1b89e77c49a1d2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-0200900000-449fb45bfac032b135d42021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000900000-738e9250151f787f2d762021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000900000-12783e5e541773cfc7bf2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0100900000-a1263ef1846fa8a2cc822021-09-24View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
LuteolinAngelicaHerbs and Spices PublicationsShow
LuteolinAppleFruit, Pomes PublicationsShow
LuteolinBroccoliVegetables, Cabbages PublicationsShow
LuteolinCommon oreganoHerbs and Spices PublicationsShow
LuteolinCommon sageHerbs and Spices PublicationsShow
LuteolinCommon thymeHerbs and Spices PublicationsShow
LuteolinGlobe artichokeVegetables, Other vegetables PublicationsShow
LuteolinKiwiFruit, Tropical fruits PublicationsShow
LuteolinOlive, blackFruit, Drupes PublicationsShow
LuteolinPeppermintHerbs and Spices PublicationsShow
LuteolinRadicchioVegetables, Leaf vegetables PublicationsShow
LuteolinStrawberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Luteolin 4'-O-methyl-luteolin-3'-O-b-D-Glucuronideratplasma, urinehost-gut microbiota co-metabolite<1h0.5-2µmol/L1-5%C22H20O12476.095476084 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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