Glycoside
GD135048
Name:
Benzoyloxymethyl GlucosinolateFormula:
C15H19O11NS2Smiles:
O=C(OCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)c1ccccc1Aglycone:
O=C(OCC(S)=NOS(=O)(=O)O)c1ccccc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.47 |
| AlogP: | -1.49 | Num_rotatable_bonds: | 7 |
| MolWt: | 453.45 | Num_heavy_atoms: | 29 |
| TPSA: | 192.41 | NumAromaticRings: | 1 |
Unique Aglycone
AD54622
Formula: C9H9O6NS2
Smiles:
O=C(OCC(S)=NOS(=O)(=O)O)c1ccccc1| HBA: | 7 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.11 |
| AlogP: | 0.91 | Num_rotatable_bonds: | 5 |
| MolWt: | 291.31 | Num_heavy_atoms: | 18 |
| TPSA: | 102.26 | NumAromaticRings: | 1 |
