Glycoside
GD132500
Name:
NoneFormula:
C28H42O28N2S2Smiles:
CC(O)=NC1C(OC2C(C(=O)O)OC(OC3C(N=C(C)O)C(O)OC(CO)C3OS(=O)(=O)O)C(O)C2O)OC(COS(=O)(=O)O)C(O)C1OC1OC(C(=O)O)=CC(O)C1OAglycone:
COS(=O)(=O)O.O=C(O)C1=CC(O)C(O)C(O)O1.O=S(=O)(O)OSugarmoiety:
CC(O)=NC1C(O)OC(CO)OC1OC1OC(C(=O)O)C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 4 |
| HBD: | 13 | FractionCSP3: | 0.79 |
| AlogP: | -6.79 | Num_rotatable_bonds: | 16 |
| MolWt: | 918.76 | Num_heavy_atoms: | 60 |
| TPSA: | 473.2 | 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 |
AD03451
Formula: C6H8O6
Smiles:
O=C(O)C1=CC(O)C(O)C(O)O1| HBA: | 6 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | -1.97 | Num_rotatable_bonds: | 1 |
| MolWt: | 176.12 | Num_heavy_atoms: | 12 |
| TPSA: | 107.22 | NumAromaticRings: | 0 |
