Benzoic acid, 3,4,5-trihydroxy-, (2R,2'R,3R,3'R,4S)-2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-5,5',7,7'-tetrahydroxy-2-(3,4,5-trihydroxyphenyl)[4,6'-bi-2H-1-benzopyran]-3,3'-diyl ester
PubChem CID: 11658004
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| Compound Synonyms | 126715-92-2, Benzoic acid, 3,4,5-trihydroxy-, (2R,2'R,3R,3'R,4S)-2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-5,5',7,7'-tetrahydroxy-2-(3,4,5-trihydroxyphenyl)(4,6'-bi-2H-1-benzopyran)-3,3'-diyl ester, Benzoic acid, 3,4,5-trihydroxy-, (2R,2'R,3R,3'R,4S)-2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-5,5',7,7'-tetrahydroxy-2-(3,4,5-trihydroxyphenyl)[4,6'-bi-2H-1-benzopyran]-3,3'-diyl ester, DTXSID701098625, 3-O-Galloylepigallocatechin-(4beta->6)-epicatechin-3-O-gallate, Epigallocatechin 3-O-gallate(4b->6)-epicatechin 3-O-gallate, Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate, Benzoic acid, 3,4,5-trihydroxy-, (2R,2a(2)R,3R,3a(2)R,4S)-2a(2)-(3,4-dihydroxyphenyl)-3,3a(2),4,4a(2)-tetrahydro-5,5a(2),7,7a(2)-tetrahydroxy-2-(3,4,5-trihydroxyphenyl)[4,6a(2)-bi-2H-1-benzopyran]-3,3a(2)-diyl ester |
|---|---|
| Topological Polar Surface Area | 375.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 65.0 |
| Description | Tannin constituent of oolong tea Camellia sinensis variety viridis. Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallate is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-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 |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 4.3 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C44H34O21 |
| Inchi Key | KRHJUZZZEMFSIW-XREIVNNOSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 3-O-Galloylepigallocatechin-(4beta->6)-epicatechin-3-O-gallate, Epigallocatechin 3-O-gallate(4b->6)-epicatechin 3-O-gallate, Epigallocatechin-(4b->6)-epicatechin 3,3'-digallate, Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallate, Epigallocatechin-3-O-gallate-(4beta->6)-epicatechin-3-O-gallate, Epigallocatechin 3-O-gallate-(4b->6)-epicatechin 3-O-gallate, Epigallocatechin 3-O-gallate-(4β->6)-epicatechin 3-O-gallate, Epigallocatechin 3-O-gallic acid-(4b->6)-epicatechin 3-O-gallic acid, Epigallocatechin 3-O-gallic acid-(4beta->6)-epicatechin 3-O-gallic acid, Epigallocatechin 3-O-gallic acid-(4β->6)-epicatechin 3-O-gallic acid, (2R,3R)-6-[(2R,3R,4S)-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->6)-epicatechin 3,3'-digallic acid, Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallic acid, Epigallocatechin-(4β->6)-epicatechin 3,3'-digallate, Epigallocatechin-(4β->6)-epicatechin 3,3'-digallic acid |
| Compound Name | Benzoic acid, 3,4,5-trihydroxy-, (2R,2'R,3R,3'R,4S)-2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-5,5',7,7'-tetrahydroxy-2-(3,4,5-trihydroxyphenyl)[4,6'-bi-2H-1-benzopyran]-3,3'-diyl ester |
| Kingdom | Organic compounds |
| Exact Mass | 898.159 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 898.159 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 898.7 |
| 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/C44H34O21/c45-18-10-22(48)33-31(11-18)63-41(15-4-24(50)37(57)25(51)5-15)42(65-44(61)17-8-28(54)39(59)29(55)9-17)35(33)34-23(49)13-30-19(36(34)56)12-32(40(62-30)14-1-2-20(46)21(47)3-14)64-43(60)16-6-26(52)38(58)27(53)7-16/h1-11,13,32,35,40-42,45-59H,12H2/t32-,35-,40-,41-,42-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[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)C7=CC(=C(C=C7)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