metabolite

Showing entry for 3'-Methoxy-(+)-catechin

Identification

PhytoHub ID
PHUB002215
Name
3'-Methoxy-(+)-catechin
Systematic Name
3'-Methoxy-(+)-catechin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
304.298
Monoisotopic Mass
304.094688235
Chemical Formula
C16H16O6
IUPAC Name
Not Available
InChI Key
NJHJXXLBWQXMRO-XJKSGUPXSA-N
InChI Identifier
InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1
SMILES
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@@H]1O)C(O)=CC(O)=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
2
Polar Surface Area
99.38000000000001
Refractivity
78.482
Polarizability
30.62394172675843
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
-3.2899991857638278
pKa (strongest acidic)
9.307243628972145
Number of Rings
Not Available
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
Flavan-3-ols (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
(+)-CatechinPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
(+)-EpicatechinPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0829000000-10b0594afd68f58ae5762017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0910000000-48d37a8df6a8d67da2692017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-3900000000-95000b031ed369cbbecc2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0109000000-d9f763fdb3d9d514c6822017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fri-0932000000-dcde0bacf216f37628082017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1910000000-dce9accc3a3d557014c92017-09-01View Spectrum

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(+)-Catechin 3'-Methoxy-(+)-catechinNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC16H16O6304.094688235 Detailed Intervention Studies
(+)-Epicatechin 3'-Methoxy-(+)-catechinhumanurinehost metabolismNot AvailableNot Available<1%C16H16O6304.094688235 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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