Glycoside
GD115532
Name:
heparan sulfateFormula:
C14H25O21NS3Smiles:
COC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC)C(O)C2OS(=O)(=O)O)C(O)C1NOS(=O)(=O)OAglycone:
COS(=O)(=O)O.NOS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
COC1OC(O)C(OC2OC(C(=O)O)C(OC)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.93 |
| AlogP: | -5.01 | Num_rotatable_bonds: | 13 |
| MolWt: | 639.54 | Num_heavy_atoms: | 39 |
| TPSA: | 326.74 | 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 |
AD45722
Formula: H3O4NS
Smiles:
NOS(=O)(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -1.32 | Num_rotatable_bonds: | 1 |
| MolWt: | 113.09 | Num_heavy_atoms: | 6 |
| TPSA: | 89.62 | NumAromaticRings: | 0 |
