5,7-dihydroxy-2-{1,2,3,9-tetrahydroxy-8-oxobenzo[7]annulen-6-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
PubChem CID: 154790132
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5,7-dihydroxy-2-{1,2,3,9-tetrahydroxy-8-oxobenzo[7]annulen-6-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, C27H20O13 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 40.0 |
| Description | Pigment from black tea. Epitheaflagallin 3-O-gallate is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5,7-dihydroxy-2-(2,3,4,6-tetrahydroxy-5-oxobenzo[7]annulen-8-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Benzene and substituted derivatives |
| Xlogp | 3.0 |
| Superclass | Benzenoids |
| Is Pains | True |
| Subclass | Benzoic acids and derivatives |
| Molecular Formula | C27H20O13 |
| Inchi Key | CMGRMMSVGCHWOK-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | Epitheaflagallin 3-O-gallate |
| Substituent Name | Galloyl ester, 1-benzopyran, Benzopyran, Chromane, Benzoate ester, Tropolone, Pyrogallol derivative, Benzylether, Benzenetriol, Tropone, Resorcinol, 1,2-diphenol, Benzoyl, Phenol, Alkyl aryl ether, Cyclic ketone, Polyol, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | 5,7-dihydroxy-2-{1,2,3,9-tetrahydroxy-8-oxobenzo[7]annulen-6-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
| Kingdom | Organic compounds |
| Exact Mass | 552.09 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 552.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 552.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C27H20O13/c28-12-6-14(29)13-8-20(40-27(38)11-4-15(30)22(34)16(31)5-11)26(39-19(13)7-12)10-1-9-2-18(33)24(36)25(37)21(9)23(35)17(32)3-10/h1-7,20,26,28-31,33-34,36-37H,8H2,(H,32,35) |
| Smiles | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=CC(=C(C(=C4C(=O)C(=C3)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all