Glycoside
GD033913
Name:
NoneFormula:
C35H43O60S13Smiles:
CCCCc1ccc(CO[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])cc1Aglycone:
CCCCc1ccc(CO)cc1.COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])OSugarmoiety:
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(OC4OOC(O)OC4O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 60 | RingCount: | 5 |
| HBD: | 0 | FractionCSP3: | 0.83 |
| AlogP: | -12.88 | Num_rotatable_bonds: | 42 |
| MolWt: | 1840.54 | Num_heavy_atoms: | 108 |
| TPSA: | 937.43 | NumAromaticRings: | 1 |
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 |
AD12782
Formula: C11H16O
Smiles:
CCCCc1ccc(CO)cc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.45 |
| AlogP: | 2.52 | Num_rotatable_bonds: | 4 |
| MolWt: | 164.25 | Num_heavy_atoms: | 12 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
