3-O-Galloylepiafzelechin-(4beta->6)-epigallocatechin-3-O-gallate
PubChem CID: 14521010
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| Compound Synonyms | 3-O-Galloylepiafzelechin-(4beta->6)-epigallocatechin-3-O-gallate, Epiafzelechin 3-O-gallate-(4b->6)-epigallocatechin 3-O-gallate, Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate |
|---|---|
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 64.0 |
| Description | Isolated from commercial oolong tea (Camellia sinensis variety viridis). Epiafzelechin-(4beta->6)-epigallocatechin 3,3'-digallate is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 4.7 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C44H34O20 |
| Inchi Key | BZQGRVQEWHQYDX-UHFFFAOYSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 3-O-Galloylepiafzelechin-(4beta->6)-epigallocatechin-3-O-gallate, Epiafzelechin 3-O-gallate-(4b->6)-epigallocatechin 3-O-gallate, Epiafzelechin-(4beta->6)-epigallocatechin 3,3'-digallate, Epiafzelechin 3-O-gallate-(4β->6)-epigallocatechin 3-O-gallate, Epiafzelechin 3-O-gallic acid-(4b->6)-epigallocatechin 3-O-gallic acid, Epiafzelechin 3-O-gallic acid-(4beta->6)-epigallocatechin 3-O-gallic acid, Epiafzelechin 3-O-gallic acid-(4β->6)-epigallocatechin 3-O-gallic acid, 6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid, Epiafzelechin-(4b->6)-epigallocatechin 3,3'-digallate, Epiafzelechin-(4b->6)-epigallocatechin 3,3'-digallic acid, Epiafzelechin-(4beta->6)-epigallocatechin 3,3'-digallic acid, Epiafzelechin-(4β->6)-epigallocatechin 3,3'-digallate, Epiafzelechin-(4β->6)-epigallocatechin 3,3'-digallic acid |
| Compound Name | 3-O-Galloylepiafzelechin-(4beta->6)-epigallocatechin-3-O-gallate |
| Kingdom | Organic compounds |
| Exact Mass | 882.164 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 882.164 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 882.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C44H34O20/c45-19-3-1-15(2-4-19)41-42(64-44(60)18-9-28(53)39(58)29(54)10-18)35(33-22(47)11-20(46)12-31(33)62-41)34-23(48)14-30-21(36(34)55)13-32(40(61-30)16-5-24(49)37(56)25(50)6-16)63-43(59)17-7-26(51)38(57)27(52)8-17/h1-12,14,32,35,40-42,45-58H,13H2 |
| Smiles | C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all