Glycoside
GD031067
Name:
NoneFormula:
C13H18O22S5Smiles:
O=S(=O)(O)OCc1ccccc1O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)OAglycone:
COS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)OCc1ccccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.54 |
| AlogP: | -2.51 | Num_rotatable_bonds: | 14 |
| MolWt: | 686.6 | Num_heavy_atoms: | 40 |
| TPSA: | 336.46 | NumAromaticRings: | 1 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD20047
Formula: C7H8O5S
Smiles:
O=S(=O)(O)OCc1ccccc1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.14 |
| AlogP: | 0.71 | Num_rotatable_bonds: | 3 |
| MolWt: | 204.2 | Num_heavy_atoms: | 13 |
| TPSA: | 83.83 | NumAromaticRings: | 1 |
