Glycoside
GD131975
Name:
({4-[(3-acetamido-5-{[4-({3-acetamido-4-hydroxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-[(sulfooxy)methyl]oxan-2-yl)oxy]-3,5,6-trihydroxyoxan-2-yl}methoxy)sulfonic acidFormula:
C28H48O32N2S4Smiles:
CC(O)=NC1C(O)CC(COS(=O)(=O)O)OC1OC1C(O)C(COS(=O)(=O)O)OC(OC2C(COS(=O)(=O)O)OC(OC3C(O)C(O)OC(COS(=O)(=O)O)C3O)C(N=C(C)O)C2O)C1OAglycone:
CC(O)=NC1C(O)CC(COS(=O)(=O)O)OC1O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)OSugarmoiety:
CC(O)=NC1C(OC2C(O)C(O)OC(O)C2O)OC(O)C(OC2OC(O)C(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 34 | RingCount: | 4 |
| HBD: | 13 | FractionCSP3: | 0.93 |
| AlogP: | -7.44 | Num_rotatable_bonds: | 20 |
| MolWt: | 1052.94 | Num_heavy_atoms: | 66 |
| TPSA: | 525.8 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD53440
Formula: C8H15O8NS
Smiles:
CC(O)=NC1C(O)CC(COS(=O)(=O)O)OC1O| HBA: | 9 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.88 |
| AlogP: | -1.38 | Num_rotatable_bonds: | 4 |
| MolWt: | 285.27 | Num_heavy_atoms: | 18 |
| TPSA: | 145.88 | NumAromaticRings: | 0 |
