Epicatechin 3-O-p-hydroxybenzoate
PubChem CID: 10764037
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| Compound Synonyms | Epicatechin 3-O-p-hydroxybenzoate, 108907-45-5, 3-(4-Hydroxybenzoyl)epicatechin, (2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 4-hydroxybenzoate, [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate, SCHEMBL9104133, CHEBI:193176, HRNWMQFQEGGZKA-NHCUHLMSSA-N, DTXSID101116803, LMPK12020106, (-)-(2R, 3R)-5,7-dihydroxy-2-(3,4-dihydroxyphenyl)chroman-3-yl 4-hydroxybenzoate, (-)-(2R,3R)-5,7-dihydroxy-2-(3,4-dihydroxyphenyl)chroman-3-yl 4-hydroxybenzoate, (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 4-hydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Description | Isolated from oolong tea (Camellia sinensis variety assamica). Epicatechin 3-p-hydroxybenzoate is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 2.2 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavans |
| Molecular Formula | C22H18O8 |
| Inchi Key | HRNWMQFQEGGZKA-NHCUHLMSSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | (-)-Epicatechin 3-O-p-hydroxybenzoate, 3-(4-Hydroxybenzoyl)epicatechin, Epicatechin 3-O-p-hydroxybenzoate, Epicatechin 3-p-hydroxybenzoate, Epicatechin 3-O-P-hydroxybenzoate, Epicatechin 3-O-p-hydroxybenzoic acid, Epicatechin 3-p-hydroxybenzoic acid |
| Compound Name | Epicatechin 3-O-p-hydroxybenzoate |
| Kingdom | Organic compounds |
| Exact Mass | 410.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 410.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.4 |
| 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/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2/t20-,21-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC=C(C=C4)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Catechins |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all