(-)-Epicatechin-(2a-7)(4a-8)-epicatechin 3-O-galactoside
PubChem CID: 157009728
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| Compound Synonyms | DTXSID401341560, (-)-Epicatechin-(2a-7)(4a-8)-epicatechin 3-O-galactoside, Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside |
|---|---|
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 51.0 |
| Description | 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''. Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside can be found in chocolate and cocoa powder, which makes epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-[[(1R,5S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-17,19-dihydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Is Pains | True |
| Molecular Formula | C36H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVLCXMXCRQYNIC-TWULTLMFSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 5.0 |
| Synonyms | (-)-Epicatechin-(2a-7)(4a-8)-epicatechin 3-O-galactoside, 3T-O-beta-D-Galactopyranosyl-ent-(-)-Epicatechin-(2alpha->7, 4alpha->8)-(-)-Epicatechin, Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside |
| Compound Name | (-)-Epicatechin-(2a-7)(4a-8)-epicatechin 3-O-galactoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 706.19 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 706.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 706.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.57508389411765 |
| Inchi | InChI=1S/C36H34O15/c37-13-26-30(44)31(45)32(46)35(48-26)49-34-29-27-22(43)11-17(38)12-25(27)51-36(34,16-4-6-19(40)21(42)10-16)50-24-8-3-14-2-7-23(47-33(14)28(24)29)15-1-5-18(39)20(41)9-15/h1,3-6,8-12,23,26,29-32,34-35,37-46H,2,7,13H2/t23-,26+,29+,30-,31-,32+,34+,35+,36+/m0/s1 |
| Smiles | C1CC2=C(C3=C(C=C2)O[C@]4([C@@H]([C@@H]3C5=C(C=C(C=C5O4)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)O[C@@H]1C8=CC(=C(C=C8)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients