1,2,4,6-Tetragalloyl-beta-D-glucopyranose
PubChem CID: 14464350
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| Compound Synonyms | 1,2,4,6-tetra-o-galloyl-beta-d-glucose, SCHEMBL22875770, SCHEMBL25178178, 1,2,4,6-Tetragalloyl-beta-D-glucopyranose |
|---|---|
| Topological Polar Surface Area | 377.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 56.0 |
| Description | Isolated from Bergenia crassifolia (Siberian tea) and Bergenia cordifolia. 1,2,4,6-Tetragalloyl-beta-D-glucopyranose is found in tea and pomegranate. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23141 |
| Iupac Name | [4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Tannins |
| Xlogp | 1.5 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Molecular Formula | C34H28O22 |
| Inchi Key | YXZYFHXWEOAXLF-UHFFFAOYSA-N |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Synonyms | 1,2,4,6-Tetra-O-galloyl-beta-D-glucose, 1,2,4,6-Tetragalloyl-b-D-glucopyranose, 1,2,4,6-Tetragalloyl-β-D-glucopyranose, [4-Hydroxy-3,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid |
| Compound Name | 1,2,4,6-Tetragalloyl-beta-D-glucopyranose |
| Kingdom | Organic compounds |
| Exact Mass | 788.107 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 788.107 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 788.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tannins |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all