Glycoside
GD025341
Name:
ESCULIN PERSULFATEFormula:
C15H11O24S5Smiles:
O=c1ccc2cc(O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc2o1Aglycone:
COS(=O)(=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=c1ccc2cc(O)c(OS(=O)(=O)[O-])cc2o1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.4 |
| AlogP: | -4.25 | Num_rotatable_bonds: | 13 |
| MolWt: | 735.56 | Num_heavy_atoms: | 44 |
| TPSA: | 380.82 | NumAromaticRings: | 2 |
Unique Aglycone
AD00426
Formula: HO4S
Smiles:
O=S(=O)([O-])O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -1.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.07 | Num_heavy_atoms: | 5 |
| TPSA: | 77.43 | NumAromaticRings: | 0 |
AD00581
Formula: CH3O4S
Smiles:
COS(=O)(=O)[O-]| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.91 | Num_rotatable_bonds: | 1 |
| MolWt: | 111.1 | Num_heavy_atoms: | 6 |
| TPSA: | 66.43 | NumAromaticRings: | 0 |
AD16815
Formula: C9H5O7S
Smiles:
O=c1ccc2cc(O)c(OS(=O)(=O)[O-])cc2o1| HBA: | 7 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 0.34 | Num_rotatable_bonds: | 2 |
| MolWt: | 257.2 | Num_heavy_atoms: | 17 |
| TPSA: | 116.87 | NumAromaticRings: | 2 |
