precursor

Showing entry for Theaflavin 3'-O-gallate

Identification

PhytoHub ID
PHUB000287
Name
Theaflavin 3'-O-gallate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
716.604
Monoisotopic Mass
716.137734822
Chemical Formula
C36H28O16
IUPAC Name
(3S)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
InChI Key
GPLOTACQBREROW-SYLKOZIVSA-N
InChI Identifier
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34?,35?/m1/s1
SMILES
O[C@@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C(O)=C(O)C=C2C2OC3=C(C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(=O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.23e-01 g/l
LogS (ALOGPS)
-3.76
LogP (ALOGPS)
3.03
Hydrogen Acceptors
15
Hydrogen Donors
11
Rotatable Bond Count
5
Polar Surface Area
284.35999999999996
Refractivity
180.03209999999999
Polarizability
69.23980634480962
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.5208530005404612
pKa (strongest acidic)
7.577411085529821
Number of Rings
7
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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