Catechin-(4->8)-gallocatechin
PubChem CID: 157009995
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| Compound Synonyms | Catechin-(4->8)-gallocatechin |
|---|---|
| Topological Polar Surface Area | 241.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Inchi Key | YJMNEZANCYQLJR-JNJHKLINSA-N |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Compound Name | Catechin-(4->8)-gallocatechin |
| Description | Catechin-(4->8)-gallocatechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Catechin-(4->8)-gallocatechin can be found in pomegranate, which makes catechin-(4->8)-gallocatechin a potential biomarker for the consumption of this food product. |
| Exact Mass | 594.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.137 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 594.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(10-1-2-14(32)16(34)3-10)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)11-4-19(37)26(40)20(38)5-11/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25?,27-,28+,29+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2C3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O |
| Xlogp | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H26O13 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all