ent-Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside
PubChem CID: 157009790
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| Compound Synonyms | ent-Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside |
|---|---|
| Topological Polar Surface Area | 289.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | JUIIUJBWZYKSEP-QLBYNWDUSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-O-beta-D-Galactopyranosyl-ent-epicatechin-(2alpha->7,4alpha->8)-epicatechin, ent-Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside |
| Heavy Atom Count | 53.0 |
| Compound Name | ent-Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside |
| Description | Ent-epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside 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''. Ent-epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Ent-epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside can be found in cocoa bean, which makes ent-epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 738.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.18 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 738.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,6R,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-21-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C36H34O17/c37-11-25-29(46)30(47)31(48)35(49-25)51-34-28-26-21(44)7-14(38)8-23(26)52-36(34,13-2-4-17(40)20(43)6-13)53-24-10-18(41)15-9-22(45)32(50-33(15)27(24)28)12-1-3-16(39)19(42)5-12/h1-8,10,22,25,28-32,34-35,37-48H,9,11H2/t22-,25-,28?,29+,30+,31-,32-,34+,35+,36-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC3=C2C4[C@@H]([C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O |
| Xlogp | 0.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C36H34O17 |
- 1. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all