Epigallocatechin-(4beta->8)-epicatechin 3,3'-digallate
PubChem CID: 56652955
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| Compound Synonyms | Epigallocatechin-(4beta->8)-epicatechin 3,3'-digallate |
|---|---|
| Topological Polar Surface Area | 375.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Inchi Key | AKLZJACFWIKHEV-WZPNJOEPSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | Epigallocatechin-(4beta->8)-epicatechin 3,3'-digallate, Epigallocatechin-3-O-gallate-(4-beta-8)-epicatechin-gallate, (2R,3R)-8-[(2R,3R,4R)-5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid, Epigallocatechin-(4b->8)-epicatechin 3,3'-digallate, Epigallocatechin-(4b->8)-epicatechin 3,3'-digallic acid, Epigallocatechin-(4beta->8)-epicatechin 3,3'-digallic acid, Epigallocatechin-(4β->8)-epicatechin 3,3'-digallate, Epigallocatechin-(4β->8)-epicatechin 3,3'-digallic acid |
| Heavy Atom Count | 65.0 |
| Compound Name | Epigallocatechin-(4beta->8)-epicatechin 3,3'-digallate |
| Kingdom | Organic compounds |
| Description | Epigallocatechin-(4beta->8)-epicatechin 3,3'-digallate 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''. Epigallocatechin-(4beta->8)-epicatechin 3,3'-digallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epigallocatechin-(4beta->8)-epicatechin 3,3'-digallate can be found in tea, which makes epigallocatechin-(4beta->8)-epicatechin 3,3'-digallate a potential biomarker for the consumption of this food product. |
| Exact Mass | 898.159 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.159 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 898.7 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Total Atom Stereocenter Count | 5.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Flavonoids |
| Inchi | InChI=1S/C44H34O21/c45-18-10-23(49)33-31(11-18)62-40(15-4-25(51)36(57)26(52)5-15)42(65-44(61)17-8-29(55)38(59)30(56)9-17)35(33)34-24(50)13-21(47)19-12-32(63-43(60)16-6-27(53)37(58)28(54)7-16)39(64-41(19)34)14-1-2-20(46)22(48)3-14/h1-11,13,32,35,39-40,42,45-59H,12H2/t32-,35-,39-,40-,42-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| Xlogp | 4.3 |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Biflavonoids and polyflavonoids |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
| Molecular Formula | C44H34O21 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all