Glycoside
GD008243
Name:
NoneFormula:
C18H32O22N2S4Smiles:
CCN(CC(=O)NCCO[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)O)C(=O)CCCCC(=O)OAglycone:
CCN(CC(=O)NCCO)C(=O)CCCCC(=O)O.COS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.83 |
| AlogP: | -3.28 | Num_rotatable_bonds: | 21 |
| MolWt: | 756.71 | Num_heavy_atoms: | 46 |
| TPSA: | 359.57 | NumAromaticRings: | 0 |
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 |
AD06607
Formula: C12H22O5N2
Smiles:
CCN(CC(=O)NCCO)C(=O)CCCCC(=O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.75 |
| AlogP: | -0.41 | Num_rotatable_bonds: | 10 |
| MolWt: | 274.32 | Num_heavy_atoms: | 19 |
| TPSA: | 106.94 | NumAromaticRings: | 0 |
