Glycoside
GD123751
Name:
4-{[3,5-dihydroxy-4-(sulfooxy)-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxybenzoic acidFormula:
C13H16O16S2Smiles:
O=C(O)c1cc(O)c(OC2OC(COS(=O)(=O)O)C(O)C(OS(=O)(=O)O)C2O)c(O)c1Aglycone:
COS(=O)(=O)O.O=C(O)c1cc(O)c(O)c(O)c1.O=S(=O)(O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.46 |
| AlogP: | -2.37 | Num_rotatable_bonds: | 8 |
| MolWt: | 492.39 | Num_heavy_atoms: | 31 |
| TPSA: | 263.88 | NumAromaticRings: | 1 |
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 |
AD00518
Formula: C7H6O5
Smiles:
O=C(O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 170.12 | Num_heavy_atoms: | 12 |
| TPSA: | 97.99 | NumAromaticRings: | 1 |
