Theaflavin 3'-O-gallate
PubChem CID: 467321
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| Compound Synonyms | THEAFLAVIN 3'-O-GALLATE, CHEMBL423795, HY-N0244R, DTXSID30951233, Theaflavin-3'-gallate (Standard), HY-N0244, MFCD03427514, AC-34092, AS-82712, CS-0008275, Benzoic acid, 3,4,5-trihydroxy-, 2-(8-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-1-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-(2alpha(2R*,3R*),3alpha))- |
|---|---|
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Inchi Key | GPLOTACQBREROW-WQLSNUALSA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Epitheaflavin monogallate, TF2B, Theaflavin 3'-gallate, Theaflavin 3'-O-gallate, Theaflavin monogallate b, Theaflavin-3-gallate |
| Heavy Atom Count | 52.0 |
| Compound Name | Theaflavin 3'-O-gallate |
| Description | Constituent of black tea and commercial oolong tea Theaflavin-3-gallate is a theaflavin derivative., Theaflavin-3-gallate is a theaflavins (a black tea extract) complex. It is one of the major black tea polyphenols. Research results show that it may be responsible for the chemopreventive activity in black tea extracts (PMID: 11103814). Theaflavin 3'-gallate is found in tea, german camomile, and peppermint. |
| Exact Mass | 716.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.138 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 716.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-1-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | 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 | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O |
| Xlogp | 1.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C36H28O16 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all