Glycoside
GD019017
Name:
NoneFormula:
C20H29O32N2S6Smiles:
CO[C@H]1[C@@H](COS(=O)(=O)[O-])O[C@@H](O[C@@H]2C(O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3[C@@H](CS(=O)(=O)[O-])O[C@@H](OC)[C@H](NS(=O)(=O)[O-])[C@H]3O)O[C@@H]2C(=O)[O-])[C@H](NS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]Aglycone:
COS(=O)(=O)[O-].CS(=O)(=O)[O-].NS(=O)(=O)[O-].NS(=O)(=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])OSugarmoiety:
COC1OC(O)C(OC2OC(C(=O)O)C(OC3OC(O)C(OC)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 34 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.95 |
| AlogP: | -11.39 | Num_rotatable_bonds: | 20 |
| MolWt: | 1001.84 | Num_heavy_atoms: | 60 |
| TPSA: | 540.15 | NumAromaticRings: | 0 |
Unique Aglycone
AD00413
Formula: CH3O3S
Smiles:
CS(=O)(=O)[O-]| HBA: | 3 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.84 | Num_rotatable_bonds: | 0 |
| MolWt: | 95.1 | Num_heavy_atoms: | 5 |
| TPSA: | 57.2 | NumAromaticRings: | 0 |
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 |
AD00924
Formula: H2O3NS
Smiles:
NS(=O)(=O)[O-]| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -1.59 | Num_rotatable_bonds: | 0 |
| MolWt: | 96.09 | Num_heavy_atoms: | 5 |
| TPSA: | 83.22 | NumAromaticRings: | 0 |
