Epigallocatechin 3,3',-di-O-gallate
PubChem CID: 467300
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| Compound Synonyms | Epigallocatechin 3,3',-di-O-gallate, 3,3'-(-)-epigallocatechin, CHEMBL352134, Epigallocatechin 3,3'-di-gallate, DTXSID201101643, 3,3'-Di-O-galloylepigallocatechin, Epigallocatechin 3,3'-di-O-gallate, LMPK12020126, (-)-Epigallocatechin 3,3'-di-gallate, 89013-66-1, (-)-Epigallocatechin 3,3'-di-O-gallate, [5-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-2,3-dihydroxy-phenyl] 3,4,5-trihydroxybenzoate, 2-(3,4-dihydroxy-5-(3,4,5-trihydroxyphenylcarbonyloxy)phenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate, 5-[(2R,3R)-3,4-Dihydro-5,7-dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 44.0 |
| Description | Isolated from green tea (Thea sinensis). Epigallocatechin 3,3'-digallate is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 989.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-2-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 2.9 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavans |
| Molecular Formula | C29H22O15 |
| Inchi Key | LGGSDHMXURUIDJ-YIXXDRMTSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | (-)-Epigallocatechin 3,3'-di-gallate, (-)-Epigallocatechin 3,3'-di-O-gallate, 3,3'-Di-O-galloylepigallocatechin, Epigallocatechin 3,3'-di-gallate, Epigallocatechin 3,3'-di-O-gallate, Epigallocatechin 3,3'-digallate, (-)-Epigallocatechin 3,3'-di-gallic acid, Epigallocatechin 3,3',-di-O-gallic acid, Epigallocatechin 3,3'-digallic acid |
| Compound Name | Epigallocatechin 3,3',-di-O-gallate |
| Kingdom | Organic compounds |
| Exact Mass | 610.096 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 610.096 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C29H22O15/c30-13-7-15(31)14-9-23(44-29(41)12-4-18(34)25(38)19(35)5-12)27(42-21(14)8-13)10-1-20(36)26(39)22(6-10)43-28(40)11-2-16(32)24(37)17(33)3-11/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Catechin gallates |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all