Gallocatechin 3'-O-gallate
PubChem CID: 44257114
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| Compound Synonyms | Gallocatechin 3'-O-gallate, (2,3-dihydroxy-5-((2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl) 3,4,5-trihydroxybenzoate, [2,3-dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] 3,4,5-trihydroxybenzoate, Gallocatechin 3'-gallate, Gallocatechin 3'-gallic acid, LMPK12020124, 142784-33-6 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Description | Gallocatechin 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. Thus, gallocatechin 3'-gallate is considered to be a flavonoid lipid molecule. Gallocatechin 3'-gallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Gallocatechin 3'-gallate can be found in tea, which makes gallocatechin 3'-gallate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [2,3-dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 0.7 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavans |
| Molecular Formula | C22H18O11 |
| Inchi Key | CCCILYAHJRZUQN-HRAATJIYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | (+)-Gallocatechin 3'-O-gallate, Gallocatechin 3'-gallate, Gallocatechin 3'-O-gallate, Gallocatechin 3'-O-gallic acid, Gallocatechin 3'-gallic acid |
| Compound Name | Gallocatechin 3'-O-gallate |
| Kingdom | Organic compounds |
| Exact Mass | 458.085 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 458.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 458.4 |
| 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/C22H18O11/c23-10-5-12(24)11-7-16(28)21(32-17(11)6-10)8-1-15(27)20(30)18(4-8)33-22(31)9-2-13(25)19(29)14(26)3-9/h1-6,16,21,23-30H,7H2/t16-,21+/m0/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)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