Glycoside
GD138244
Name:
heparinFormula:
C12H21O20NS3Smiles:
O=C(O)C1OC(OC2C(COS(=O)(=O)O)OC(O)C(NS(=O)(=O)O)C2O)C(OS(=O)(=O)O)C(O)C1OAglycone:
COS(=O)(=O)O.NS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
O=C(O)C1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 2 |
| HBD: | 9 | FractionCSP3: | 0.92 |
| AlogP: | -6.25 | Num_rotatable_bonds: | 10 |
| MolWt: | 595.49 | Num_heavy_atoms: | 36 |
| TPSA: | 339.51 | 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 |
AD00083
Formula: H3O3NS
Smiles:
NS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -1.25 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.09 | Num_heavy_atoms: | 5 |
| TPSA: | 80.39 | NumAromaticRings: | 0 |
