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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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