Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin
PubChem CID: 157009785
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| Compound Synonyms | Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin |
|---|---|
| Topological Polar Surface Area | 372.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Inchi Key | RBFUQMMJTXKBOG-WVKVEKBISA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 65.0 |
| Compound Name | Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin |
| Description | Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 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''. Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin can be found in blackcurrant, which makes catechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin a potential biomarker for the consumption of this food product. |
| Exact Mass | 898.196 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.196 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 898.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,4R)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(13-1-2-18(47)20(49)3-13)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)14-4-25(54)37(59)26(55)5-14/h1-9,11-12,29,35-36,39-43,46-62H,10H2/t29-,35-,36+,39-,40?,41+,42+,43+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3C([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C(=C9)O)O)O)O |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C45H38O20 |
- 1. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all