precursor metabolite

Showing entry for (+)-Epicatechin

Identification

PhytoHub ID
PHUB002207
Name
(+)-Epicatechin
Systematic Name
(+)-Epicatechin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
290.271
Monoisotopic Mass
290.079038171
Chemical Formula
C15H14O6
IUPAC Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChI Key
PFTAWBLQPZVEMU-ZFWWWQNUSA-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/t13-,15-/m0/s1
SMILES
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC=C(O)C(O)=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
73.9997
Polarizability
28.106775622849472
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 Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavan-3-ols

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Flavonoid metabolites
Metabolite Sub-class
Flavan-3-ols (parent and host metabolites)

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
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-052r-0980000000-b5cee6aae1e7952a7d9f2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0079-0900000000-9a4ec6a24f97ad3fd9f22017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-0900000000-c152f224fc3c49acdeb52021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-007c-0920000000-91de0a80259cfbc0113b2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00dr-0900000000-437372b0d194754905ce2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0g6r-0900000000-5069537b6f392aae0fe12021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-0590000000-516859cd7060b2bf898b2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-000i-0910000000-7236013988c20252d8c72021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0079-0900000000-9afe75272afab175f8892021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-01bi-2900000000-56fefff3a8f788f1a1ca2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0006-0490000000-1b85894a81aba913bda32021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-0490000000-80c202adef30df74053b2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-0910000000-fd8f0d6d6ee1a117d9942021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-007c-0920000000-ca2ff9eca6136f481a1d2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-0690000000-31f869b582ff052495f72021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0079-0910000000-7c1c4c01e56414dde3182021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0006-0590000000-b3372a9dc6a409ae89982021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0079-0900000000-9731a6caadd423aea0a12021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0590000000-aff1c3cc94786f87cacf2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0920000000-5e84c0d9207a0a018ab42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-4900000000-3e525d17e0b05647387a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0290000000-52e8123f5ed55bc479622016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0940000000-cfcd9b4e416f64a269162016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2910000000-be77474275eeee51824b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-f6afeb92914fea4cf8de2021-09-23View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(+)-Epicatechin (+)-Epicatechinhumanplasmahost metabolism1h-3h<20 nmol/LNot AvailableC15H14O6290.079038171 Detailed Intervention Studies Publications
(+)-Epicatechin (+)-Epicatechin-glucuronidehumanplasmahost metabolism1h-3h20-50 nmol/LNot Available Detailed Intervention Studies Publications
(+)-Epicatechin Methoxy-(+)-epicatechin-sulfatehumanplasmahost metabolism1h-3h0.5-2µmol/LNot Available Detailed Intervention Studies Publications
(+)-Epicatechin (+)-Epicatechin-sulfatehumanplasmahost metabolism1h-3h0.5-2µmol/LNot Available Detailed Intervention Studies Publications
(+)-Epicatechin 3'-Methoxy-(+)-catechinhumanurinehost metabolismNot AvailableNot Available<1%C16H16O6304.094688235 Publications
(+)-Epicatechin (+)-epicatechin-3′-glucuronidehumanplasmahost metabolism1h-3h<20 nmol/LNot AvailableC21H22O12466.111126148 Detailed Intervention Studies Publications
(+)-Epicatechin (+)-epicatechin-5-sulfatehumanplasmahost metabolism1h-3h200-500 nmol/LNot AvailableC15H14O9S370.035853205 Detailed Intervention Studies Publications
(+)-Epicatechin (+)-epicatechin-3′-sulfatehumanplasmahost metabolism1h-3h50-200 nmol/LNot AvailableC15H14O9S370.035853205 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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