Glycoside
GD122074
Name:
4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidine-2-carboxylic acidFormula:
C14H24O12N2SSmiles:
CC(O)=NC1C(OC2CC(C(=O)O)NC2CO)OC(CO)C(OS(=O)(=O)O)C1OAglycone:
O=C(O)C1CC(O)C(CO)N1.O=S(=O)(O)OSugarmoiety:
CC(O)=NC1C(O)OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.86 |
| AlogP: | -3.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 444.42 | Num_heavy_atoms: | 29 |
| TPSA: | 224.67 | 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 |
AD49173
Formula: C6H11O4N
Smiles:
O=C(O)C1CC(O)C(CO)N1| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.83 |
| AlogP: | -1.85 | Num_rotatable_bonds: | 2 |
| MolWt: | 161.16 | Num_heavy_atoms: | 11 |
| TPSA: | 89.79 | NumAromaticRings: | 0 |
