Identification

PhytoHub ID
PHUB000286
Name
Theaflavin 3,3'-O-digallate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
868.709
Monoisotopic Mass
868.14869343
Chemical Formula
C43H32O20
IUPAC Name
(3S)-2-{8-[(3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
InChI Key
ZEASWHWETFMWCV-WFSKSMLXSA-N
InChI Identifier
InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34+,40?,41?/m1/s1
SMILES
OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O2)C2=CC(O)=C(O)C3=C2C=C(C=C(O)C3=O)C2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.04e-01 g/l
LogS (ALOGPS)
-3.92
LogP (ALOGPS)
3.78
Hydrogen Acceptors
18
Hydrogen Donors
13
Rotatable Bond Count
8
Polar Surface Area
351.12
Refractivity
215.7968
Polarizability
82.10036226755963
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.5680281383080947
pKa (strongest acidic)
7.505413791253961
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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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