cis-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate
PubChem CID: 2824823
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| Compound Synonyms | CHEMBL338988, cis-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate, 188819-08-1, ent-Epigallocatechin 3-gallate, SCHEMBL1853219, BDBM50135163, 3,4,5-Trihydroxy-benzoic acid (2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxy-phenyl)-chroman-3-yl ester |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | WMBWREPUVVBILR-RXVVDRJESA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | (+)-Epigallocatechin gallate, ent-Epigallocatechin 3-gallate, ent-Epigallocatechin gallate |
| Heavy Atom Count | 33.0 |
| Compound Name | cis-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate |
| Description | Ent-epigallocatechin 3-gallate is a member of the class of compounds known as catechin gallates. Catechin gallates are organic compounds containing a gallate moiety glycosidically linked to a catechin. Ent-epigallocatechin 3-gallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Ent-epigallocatechin 3-gallate can be found in tea, which makes ent-epigallocatechin 3-gallate a potential biomarker for the consumption of this food product. |
| Exact Mass | 458.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.085 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 458.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m0/s1 |
| Smiles | C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| Xlogp | 1.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H18O11 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all