Glycoside
GD136036
Name:
2-Benzoyloxy-3-Butenyl GlucosinolateFormula:
C18H23O11NS2Smiles:
C=CC(CC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)OC(=O)c1ccccc1Aglycone:
C=CC(CC(S)=NOS(=O)(=O)O)OC(=O)c1ccccc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.44 |
| AlogP: | -0.55 | Num_rotatable_bonds: | 9 |
| MolWt: | 493.51 | Num_heavy_atoms: | 32 |
| TPSA: | 192.41 | NumAromaticRings: | 1 |
Unique Aglycone
AD54993
Formula: C12H13O6NS2
Smiles:
C=CC(CC(S)=NOS(=O)(=O)O)OC(=O)c1ccccc1| HBA: | 7 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.17 |
| AlogP: | 1.85 | Num_rotatable_bonds: | 7 |
| MolWt: | 331.37 | Num_heavy_atoms: | 21 |
| TPSA: | 102.26 | NumAromaticRings: | 1 |
