Beta-Glucogallin
Representations & DB's id
| ||
| ChEBI: | CHEBI:15834 | |
|---|---|---|
| ChEMBL: | CHEMBL480283 | |
| PubChem: | 124021 | |
| IUPAC: | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate | |
| Standard InChI: | InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1 | |
| Standard InChI Key: | GDVRUDXLQBVIKP-HQHREHCSSA-N | |
| SMILES: | OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
| ||
| AlogP: | -2.24 | |
|---|---|---|
| Hydrogen bonds acceptors: | 10 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 2 | |
| Molecular Weight: | 332.07 | |
| Topological polar surface area: | 177 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.462 | |
| Number of carbons: | 13 | |