Glycoside
GD022139
Name:
NoneFormula:
C13H21O22NS4Smiles:
CO[C@@H]1O[C@H](C(=O)O)[C@H](O[C@@H]2OC(COS(=O)(=O)O)=C[C@H](OS(=O)(=O)O)[C@H]2NS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)OAglycone:
O=S(=O)(O)NC1C(O)OC(COS(=O)(=O)O)=CC1OS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
COC1OC(C(=O)O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.77 |
| AlogP: | -4.61 | Num_rotatable_bonds: | 13 |
| MolWt: | 671.56 | Num_heavy_atoms: | 40 |
| TPSA: | 351.65 | 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 |
AD15044
Formula: C6H11O13NS3
Smiles:
O=S(=O)(O)NC1C(O)OC(COS(=O)(=O)O)=CC1OS(=O)(=O)O| HBA: | 14 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.67 |
| AlogP: | -3.01 | Num_rotatable_bonds: | 7 |
| MolWt: | 401.35 | Num_heavy_atoms: | 23 |
| TPSA: | 223.06 | NumAromaticRings: | 0 |
