Epicatechin-(2beta->5,4beta->6)-ent-epicatechin
PubChem CID: 14841178
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| Compound Synonyms | Epicatechin-(2beta->5,4beta->6)-ent-epicatechin, CHEBI:168370, Epicatechin-(2b->5,4b->6)ent-epicatechin, 7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | SHYPVJZSIOEHJY-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | Epicatechin-(2b->5,4b->6)-epicatechin, Proanthocyanidin A7, Epicatechin-(2b->5,4b->6)ent-epicatechin |
| Heavy Atom Count | 42.0 |
| Compound Name | Epicatechin-(2beta->5,4beta->6)-ent-epicatechin |
| Description | Epicatechin-(2beta->5,4beta->6)-ent-epicatechin 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-(2beta->5,4beta->6)-ent-epicatechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epicatechin-(2beta->5,4beta->6)-ent-epicatechin can be found in cocoa bean, which makes epicatechin-(2beta->5,4beta->6)-ent-epicatechin a potential biomarker for the consumption of this food product. |
| Exact Mass | 576.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.127 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 576.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H24O12/c31-13-7-19(36)24-23(8-13)41-30(12-2-4-16(33)18(35)6-12)29(39)26(24)25-20(37)10-22-14(28(25)42-30)9-21(38)27(40-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26-27,29,31-39H,9H2 |
| Smiles | C1C(C(OC2=C1C3=C(C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C(=C2)O)C7=CC(=C(C=C7)O)O)O |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H24O12 |
- 1. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all