Glycoside
GD004238
Name:
NoneFormula:
C20H28O27NS4Smiles:
CC(=O)N[C@H](CO)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O[C@@H]2O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H]1O)[C@H](OS(=O)(=O)[O-])[C@H](O)COS(=O)(=O)[O-]Aglycone:
CC(=O)NCCO.O=C([O-])C1=CC(O)C(O)CO1.O=S(=O)([O-])O.O=S(=O)([O-])OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.O=S(=O)(O)OCC(O)C(OS(=O)(=O)O)C(O)OOOther Identifiers
Properties
| HBA: | 28 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.8 |
| AlogP: | -8.92 | Num_rotatable_bonds: | 19 |
| MolWt: | 842.69 | Num_heavy_atoms: | 52 |
| TPSA: | 452.79 | NumAromaticRings: | 0 |
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 |
AD03730
Formula: C4H9O2N
Smiles:
CC(=O)NCCO| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.75 |
| AlogP: | -0.89 | Num_rotatable_bonds: | 2 |
| MolWt: | 103.12 | Num_heavy_atoms: | 7 |
| TPSA: | 49.33 | NumAromaticRings: | 0 |
AD03731
Formula: C6H7O5
Smiles:
O=C([O-])C1=CC(O)C(O)CO1| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | -2.63 | Num_rotatable_bonds: | 1 |
| MolWt: | 159.12 | Num_heavy_atoms: | 11 |
| TPSA: | 89.82 | NumAromaticRings: | 0 |
