1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol
metabolite

Showing entry for 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol

Identification

PhytoHub ID
PHUB001044
Name
1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
292.287
Monoisotopic Mass
292.094688235
Chemical Formula
C15H16O6
IUPAC Name
2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]benzene-1,3,5-triol
InChI Key
DZAUWHJDUNRCTF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H16O6/c16-9(3-8-1-2-12(18)15(21)4-8)5-11-13(19)6-10(17)7-14(11)20/h1-2,4,6-7,9,16-21H,3,5H2
SMILES
OC(CC1=CC(O)=C(O)C=C1)CC1=C(O)C=C(O)C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.28e-01 g/l
LogS (ALOGPS)
-2.95
LogP (ALOGPS)
0.83
Hydrogen Acceptors
6
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
121.38000000000001
Refractivity
76.5712
Polarizability
28.66089047609266
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.816716023247702
pKa (strongest acidic)
9.081731763458784
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
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
Procyanidin dimer B2PolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
LC-MS/MSLC-ESI-UNKNOWNAB SCIEX instrumentNegative20VView Spectrum
LC-MS/MSLC-ESI-UNKNOWNAB SCIEX instrumentNegative10VView Spectrum
LC-MS/MSLC-ESI-UNKNOWNAB SCIEX instrumentNegative40VView Spectrum
LC-MS/MSLC-ESI-UNKNOWNAB SCIEX instrumentNegative50VView Spectrum
LC-MS/MSLC-ESI-UNKNOWNAB SCIEX instrumentNegative30VView Spectrum
LC-MS/MSLC-ESI-QUNKNOWNNegative20VView Spectrum
LC-MS/MSLC-ESI-QUNKNOWNNegative30VView Spectrum
LC-MS/MSLC-ESI-QUNKNOWNNegative40VView Spectrum
LC-MS/MSLC-ESI-QUNKNOWNNegative50VView Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
(-)-EpicatechinAlmondNuts PublicationsShow
(-)-EpicatechinAppleFruit, Pomes PublicationsShow
Procyanidin dimer B2AppleFruit, Pomes PublicationsShow
(-)-EpicatechinApple ciderBeverages, Alcoholic PublicationsShow
Procyanidin dimer B2Apple ciderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinApple juiceBeverages, Non-alcoholic PublicationsShow
Procyanidin dimer B2Apple juiceBeverages, Non-alcoholic PublicationsShow
(-)-EpicatechinApricotFruit, Drupes PublicationsShow
Procyanidin dimer B2ApricotFruit, Drupes PublicationsShow
(-)-EpicatechinBeerBeverages, Alcoholic PublicationsShow
(-)-EpicatechinBlack teaTeas and herbal teas PublicationsShow
Procyanidin dimer B2Black teaTeas and herbal teas PublicationsShow
(-)-EpicatechinBlackberryFruit, Berries PublicationsShow
Procyanidin dimer B2BlackberryFruit, Berries PublicationsShow
(-)-EpicatechinBroad beanPulses and beans PublicationsShow
(-)-EpicatechinChocolateCocoa and cocoa products PublicationsShow
(-)-EpicatechinCiderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinCocoaCocoa and cocoa products PublicationsShow
Procyanidin dimer B2CocoaCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoa beanCocoa and cocoa products PublicationsShow
Procyanidin dimer B2Cocoa 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
Procyanidin dimer B2Green teaTeas and herbal teas PublicationsShow
(-)-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 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-olin vitro (human)Not Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC15H16O6292.094688235 Publications
Procyanidin dimer B2 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-olin vitro (human)Not Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC15H16O6292.094688235 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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