metabolite

Showing entry for (Epi)catechin

Identification

PhytoHub ID
PHUB001241
Name
(Epi)catechin
Systematic Name
(Epi)catechin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
290.271
Monoisotopic Mass
290.079038171
Chemical Formula
C15H14O6
IUPAC Name
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChI Key
PFTAWBLQPZVEMU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
SMILES
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.45e-01 g/l
LogS (ALOGPS)
-2.65
LogP (ALOGPS)
1.02
Hydrogen Acceptors
6
Hydrogen Donors
5
Rotatable Bond Count
1
Polar Surface Area
110.38000000000001
Refractivity
73.99970000000002
Polarizability
28.723499940658616
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.2897193322428566
pKa (strongest acidic)
9.004573813837975
Number of Rings
3
Rule of Five
Yes
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
Flavan-3-ols (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Procyanidin dimer B2PolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Procyanidin dimer B5PolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Cocoa Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
LC-MS/MSLC-ESI-QUNKNOWNNegative40VView Spectrum
LC-MS/MSLC-ESI-QTOFUNKNOWNPositive35VView Spectrum
LC-MS/MSLC-ESI-QTOFUNKNOWNPositive35VView Spectrum
LC-MS/MSLC-ESI-QTOFUNKNOWNNegative35VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Positive6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFAgilent instrumentNegative20VView Spectrum
LC-MS/MSLC-ESI-QTOFAgilent instrumentNegative10VView Spectrum
LC-MS/MSLC-ESI-QTOFAgilent instrumentNegative40VView Spectrum
LC-MS/MSLC-ESI-QTOFUNKNOWNNegative10VView Spectrum
LC-MS/MSLC-ESI-QTOFUNKNOWNNegative20VView Spectrum
LC-MS/MSLC-ESI-QTOFUNKNOWNNegative40VView Spectrum
LC-MS/MSLC-ESI-QTOFUNKNOWNPositive15VView Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Procyanidin dimer B2AppleFruit, Pomes PublicationsShow
Procyanidin dimer B5AppleFruit, Pomes PublicationsShow
Procyanidin dimer B2Apple ciderBeverages, Alcoholic PublicationsShow
Procyanidin dimer B2Apple juiceBeverages, Non-alcoholic PublicationsShow
Procyanidin dimer B2ApricotFruit, Drupes PublicationsShow
Procyanidin dimer B2Black teaTeas and herbal teas PublicationsShow
Procyanidin dimer B2BlackberryFruit, Berries PublicationsShow
Procyanidin dimer B2CocoaCocoa and cocoa products PublicationsShow
Procyanidin dimer B5CocoaCocoa and cocoa products PublicationsShow
Procyanidin dimer B2Cocoa beanCocoa and cocoa products PublicationsShow
Procyanidin dimer B5Cocoa beanCocoa and cocoa products PublicationsShow
Procyanidin dimer B2Green teaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Procyanidin dimer B2 (Epi)catechinhumanplasmaunknownNot AvailableNot AvailableNot AvailableC15H14O6290.079038171 Publications
Procyanidin dimer B5 (Epi)catechinhumanplasmahost metabolismNot AvailableNot AvailableNot AvailableC15H14O6290.079038171 Publications
Cocoa Flavan-3-ols (Epi)catechinhumanserum, urinehost metabolismNot AvailableNot Available<1%C15H14O6290.079038171 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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