precursor

Showing entry for (+)-Gallocatechin

Identification

PhytoHub ID
PHUB000268
Name
(+)-Gallocatechin
Systematic Name
(+)-Gallocatechin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
306.27
Monoisotopic Mass
306.073952791
Chemical Formula
C15H14O7
IUPAC Name
(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChI Key
XMOCLSLCDHWDHP-OPNJQGHXNA-N
InChI Identifier
InChI=1/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/s2
SMILES
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.71e-01 g/l
LogS (ALOGPS)
-2.55
LogP (ALOGPS)
0.71
Hydrogen Acceptors
7
Hydrogen Donors
6
Rotatable Bond Count
1
Polar Surface Area
130.61
Refractivity
75.9806
Polarizability
29.50209795996762
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.294998430960741
pKa (strongest acidic)
8.728532640650023
Number of Rings
3
Rule of Five
No
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

Spectra from Online Resources

Record IDSourceDescriptionView
ML000101MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
ML000151MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
OUF00224MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(+)-Gallocatechin (+)-GallocatechinNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC15H14O7306.073952791 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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