[Epicatechin-(4beta->8)]2-epicatechin 3'''-gallate
PubChem CID: 16141214
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL22821108, [Epicatechin-(4beta->8)]2-epicatechin 3'''-gallate |
|---|---|
| Topological Polar Surface Area | 398.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Inchi Key | FYNOPTDFZIWSDG-SRPXDWQMSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | [Epicatechin-(4beta->8)]2-epicatechin 3'''-gallate, [Epicatechin-(4beta-8)]2-epicatechin-3-O-gallate |
| Heavy Atom Count | 74.0 |
| Compound Name | [Epicatechin-(4beta->8)]2-epicatechin 3'''-gallate |
| Description | [epicatechin-(4beta->8)]2-epicatechin 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->8)]2-epicatechin 3'''-gallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [epicatechin-(4beta->8)]2-epicatechin 3'''-gallate can be found in common grape, which makes [epicatechin-(4beta->8)]2-epicatechin 3'''-gallate a potential biomarker for the consumption of this food product. |
| Exact Mass | 1018.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1018.22 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1018.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C52H42O22/c53-21-12-30(61)38-36(13-21)71-48(18-2-5-24(55)28(59)8-18)45(68)42(38)40-32(63)16-33(64)41-43(46(69)49(74-51(40)41)19-3-6-25(56)29(60)9-19)39-31(62)15-26(57)22-14-37(72-52(70)20-10-34(65)44(67)35(66)11-20)47(73-50(22)39)17-1-4-23(54)27(58)7-17/h1-13,15-16,37,42-43,45-49,53-69H,14H2/t37-,42-,43+,45-,46-,47-,48-,49-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| Xlogp | 4.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C52H42O22 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all