Glycoside
GD125021
Name:
3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acidFormula:
C17H29O13N3SSmiles:
CC(O)=NC1C(OC2CC(C(O)=NCCC(=O)O)NC2CO)OC(CO)C(OS(=O)(=O)O)C1OAglycone:
O=C(O)CCN=C(O)C1CC(O)C(CO)N1.O=S(=O)(O)OSugarmoiety:
CC(O)=NC1C(O)OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 2 |
| HBD: | 8 | FractionCSP3: | 0.82 |
| AlogP: | -2.86 | Num_rotatable_bonds: | 11 |
| MolWt: | 515.49 | Num_heavy_atoms: | 34 |
| TPSA: | 257.26 | 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 |
AD50556
Formula: C9H16O5N2
Smiles:
O=C(O)CCN=C(O)C1CC(O)C(CO)N1| HBA: | 7 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.78 |
| AlogP: | -1.5 | Num_rotatable_bonds: | 5 |
| MolWt: | 232.24 | Num_heavy_atoms: | 16 |
| TPSA: | 122.38 | NumAromaticRings: | 0 |
