metabolite

Showing entry for 4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-glucuronide

Identification

PhytoHub ID
PHUB001748
Name
4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-glucuronide
Systematic Name
Not Available
Synonyms
  • 4-hydroxy-5-(3-methoxyphenyl)valeric acid-4- glucuronide
  • 5-(3-methoxyphenyl)-4-hydroxyvaleric acid-4-glucuronide
  • 5-(3'-methoxyphenyl)-4-hydroxyvaleric acid-4'-glucuronide
  • 5-(3'-Methoxyphenyl)-gamma-hydroxyvaleric acid-4'-O-glucuronide
CAS Number
Not Available
Average Mass
416.379
Monoisotopic Mass
416.131861593
Chemical Formula
C18H24O11
IUPAC Name
6-[4-(4-carboxy-2-hydroxybutyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
WOBDOUCWWPCYBL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C18H24O11/c1-27-11-7-8(6-9(19)3-5-12(20)21)2-4-10(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h2,4,7,9,13-16,18-19,22-24H,3,5-6H2,1H3,(H,20,21)(H,25,26)
SMILES
COC1=CC(CC(O)CCC(O)=O)=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.05e+00 g/l
LogS (ALOGPS)
-2.01
LogP (ALOGPS)
-0.68
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
9
Polar Surface Area
183.20999999999998
Refractivity
93.29399999999998
Polarizability
40.40677546051533
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-2.7416207765877205
pKa (strongest acidic)
3.0674226360895913
Number of Rings
2
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Phenylvalerolactones and phenylvaleric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
(-)-EpicatechinAlmondNuts PublicationsShow
(-)-EpicatechinAppleFruit, Pomes PublicationsShow
(-)-EpicatechinApple ciderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinApple juiceBeverages, Non-alcoholic PublicationsShow
(-)-EpicatechinApricotFruit, Drupes PublicationsShow
(-)-EpicatechinBeerBeverages, Alcoholic PublicationsShow
(-)-EpicatechinBlack teaTeas and herbal teas PublicationsShow
(-)-EpicatechinBlackberryFruit, Berries PublicationsShow
(-)-EpicatechinBroad beanPulses and beans PublicationsShow
(-)-EpicatechinChocolateCocoa and cocoa products PublicationsShow
(-)-EpicatechinCiderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinCocoaCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoa beanCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoa powderCocoa and cocoa products PublicationsShow
(-)-EpicatechinCommon chokecherryFruit, Drupes PublicationsShow
(-)-EpicatechinCommon walnutNuts PublicationsShow
(-)-EpicatechinEuropean cranberryFruit, Berries PublicationsShow
(-)-EpicatechinEuropean plumFruit, Drupes PublicationsShow
(-)-EpicatechinGrapeFruit, Berries PublicationsShow
(-)-EpicatechinGreen teaTeas and herbal teasShow
(-)-EpicatechinPeachFruit, Drupes PublicationsShow
(-)-EpicatechinPearFruit, Pomes PublicationsShow
(-)-EpicatechinPomegranateFruit, Tropical fruits PublicationsShow
(-)-EpicatechinStrawberryFruit, Berries PublicationsShow
(-)-EpicatechinSweet cherryFruit, Drupes PublicationsShow
(-)-EpicatechinTeaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(-)-Epicatechin 4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-glucuronideraturinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC18H24O11416.131861593 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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