[3,4-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 21124758
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| Compound Synonyms | SCHEMBL1674784 |
|---|---|
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 52.0 |
| Description | Theaflavin monogallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Theaflavin monogallate can be found in tea, which makes theaflavin monogallate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [3,4-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 3.1 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavans |
| Molecular Formula | C36H28O16 |
| Inchi Key | OGJAEMWMWKYTFR-CJSXLACTSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | Theaflavin monogallic acid |
| Compound Name | [3,4-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate |
| Kingdom | Organic compounds |
| Exact Mass | 716.138 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 716.138 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 716.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C36H28O16/c37-14-5-20(39)18-10-25(44)34(50-27(18)7-14)12-1-16-17(35-26(45)11-19-21(40)6-15(38)8-28(19)51-35)9-24(43)32(47)30(16)33(48)29(4-12)52-36(49)13-2-22(41)31(46)23(42)3-13/h1-9,25-26,34-35,37-47H,10-11H2/t25-,26-,34-,35-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)OC(=O)C7=CC(=C(C(=C7)O)O)O)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