Epicatechin-(4beta->6)-catechin 3-gallate
PubChem CID: 157009786
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| Compound Synonyms | Epicatechin-(4beta->6)-catechin 3-gallate |
|---|---|
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | TVPXEVSMCUYBHB-OEOLRUAKSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-O-Galloylepicatechin-(4beta->6)-catechin, Epicatechin-(4beta->6)-catechin 3-gallate |
| Heavy Atom Count | 53.0 |
| Compound Name | Epicatechin-(4beta->6)-catechin 3-gallate |
| Description | Epicatechin-(4beta->6)-catechin 3-gallate is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Epicatechin-(4beta->6)-catechin 3-gallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epicatechin-(4beta->6)-catechin 3-gallate can be found in common grape, which makes epicatechin-(4beta->6)-catechin 3-gallate a potential biomarker for the consumption of this food product. |
| Exact Mass | 730.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.153 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 730.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C37H30O16/c38-16-9-22(43)29-28(10-16)52-35(14-2-4-19(40)21(42)6-14)36(53-37(50)15-7-24(45)33(49)25(46)8-15)31(29)30-23(44)12-27-17(32(30)48)11-26(47)34(51-27)13-1-3-18(39)20(41)5-13/h1-10,12,26,31,34-36,38-49H,11H2/t26?,31-,34-,35-,36-/m1/s1 |
| Smiles | C1C([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O |
| Xlogp | 3.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C37H30O16 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all