metabolite

Showing entry for 3'-O-Methyl-epicatechin-5-O-glucuronide

Identification

PhytoHub ID
PHUB001744
Name
3'-O-Methyl-epicatechin-5-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
482.438
Monoisotopic Mass
482.142426277
Chemical Formula
C22H26O12
IUPAC Name
6-{[(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
PTFOXKYQGITUSM-FTNLQEMENA-N
InChI Identifier
InChI=1/C22H26O12/c1-31-15-4-8(2-3-11(15)24)19-12(25)7-10-13(32-19)5-9(23)6-14(10)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h3-6,8,12,16-20,22-28H,2,7H2,1H3,(H,29,30)/t8?,12-,16?,17?,18?,19-,20?,22?/s2
SMILES
COC1=CC(CC=C1O)[[email protected]]1OC2=CC(O)=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2C[[email protected]]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.70e+00 g/l
LogS (ALOGPS)
-2.25
LogP (ALOGPS)
-0.10
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
195.6
Refractivity
113.9511
Polarizability
46.530504762500655
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2565166273047867
pKa (strongest acidic)
2.9317243174267635
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Polyphenols
Class
Polyphenol metabolites
Sub-class
Flavanols

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood 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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(-)-Epicatechin 3'-O-Methyl-epicatechin-5-O-glucuronidehuman ratplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC22H26O12482.142426277 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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