Glycoside
GD126593
Name:
Alliin; (R)C(S)S-Form, N-(1-Deoxy-β-D-Fructopyranosyl)Formula:
C12H21O8NSSmiles:
C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)OAglycone:
C=CCS(=O)CC(NC)C(=O)OSugarmoiety:
OC1COC(O)(O)C(O)C1OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.75 |
| AlogP: | -3.23 | Num_rotatable_bonds: | 8 |
| MolWt: | 339.37 | Num_heavy_atoms: | 22 |
| TPSA: | 156.55 | NumAromaticRings: | 0 |
Unique Aglycone
AD51236
Formula: C7H13O3NS
Smiles:
C=CCS(=O)CC(NC)C(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.57 |
| AlogP: | -0.41 | Num_rotatable_bonds: | 6 |
| MolWt: | 191.25 | Num_heavy_atoms: | 12 |
| TPSA: | 66.4 | NumAromaticRings: | 0 |
