Identification

PhytoHub ID
PHUB000288
Name
Theaflavin 3-O-gallate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
716.604
Monoisotopic Mass
716.137734822
Chemical Formula
C36H28O16
IUPAC Name
(3R)-5,7-dihydroxy-2-{1,2,8-trihydroxy-9-oxo-4-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-6-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
InChI Key
KMJPKUVSXFVQGZ-AAAVWHKFSA-N
InChI Identifier
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)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?/m0/s1
SMILES
O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O
Structure

Calculated Properties

Solubility (ALOGPS)
1.21e-01 g/l
LogS (ALOGPS)
-3.77
LogP (ALOGPS)
3.02
Hydrogen Acceptors
15
Hydrogen Donors
11
Rotatable Bond Count
5
Polar Surface Area
284.35999999999996
Refractivity
180.03209999999999
Polarizability
69.26667991672863
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.5471138921472756
pKa (strongest acidic)
7.576840675088048
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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