ent-Epiafzelechin-(2alpha->7,4alpha->8)-catechin
PubChem CID: 157009787
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| Compound Synonyms | ent-Epiafzelechin-(2alpha->7,4alpha->8)-catechin |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | MXKKFADFYXJREN-YBYURAQPSA-N |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Compound Name | ent-Epiafzelechin-(2alpha->7,4alpha->8)-catechin |
| Description | Ent-epiafzelechin-(2alpha->7,4alpha->8)-catechin 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-epiafzelechin-(2alpha->7,4alpha->8)-catechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Ent-epiafzelechin-(2alpha->7,4alpha->8)-catechin can be found in peach, which makes ent-epiafzelechin-(2alpha->7,4alpha->8)-catechin a potential biomarker for the consumption of this food product. |
| Exact Mass | 560.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.132 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5R,6S,13R,21S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(38)26(24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26-27,29,31-38H,10H2/t21-,26?,27+,29-,30+/m0/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)C7=CC(=C(C=C7)O)O)O |
| Xlogp | 2.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H24O11 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all