Glycoside
GD026442
Name:
NoneFormula:
C20H16O26S6Smiles:
O=S(=O)([O-])OC[C@@H]1O[C@H](Oc2cc(C=Cc3ccc(OS(=O)(=O)[O-])cc3)cc(OS(=O)(=O)[O-])c2)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]Aglycone:
COS(=O)(=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])Oc1ccc(C=Cc2cc(O)cc(OS(=O)(=O)[O-])c2)cc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.3 |
| AlogP: | -3.35 | Num_rotatable_bonds: | 17 |
| MolWt: | 864.72 | Num_heavy_atoms: | 52 |
| TPSA: | 417.04 | 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 |
AD17430
Formula: C14H10O9S2
Smiles:
O=S(=O)([O-])Oc1ccc(C=Cc2cc(O)cc(OS(=O)(=O)[O-])c2)cc1| HBA: | 9 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.24 | Num_rotatable_bonds: | 6 |
| MolWt: | 386.36 | Num_heavy_atoms: | 25 |
| TPSA: | 153.09 | NumAromaticRings: | 2 |
