Glycoside
GD037651
Name:
n-{(2s,3r,4e)-1-[(3,6-di-o-sulfo-beta-d-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamideFormula:
C36H69O14NS2Smiles:
CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](OS(=O)(=O)O)[C@@H]1O)NC(=O)CCCCCCCCCCCAglycone:
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCC.COS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.92 |
| AlogP: | 5.48 | Num_rotatable_bonds: | 33 |
| MolWt: | 804.07 | Num_heavy_atoms: | 53 |
| TPSA: | 235.45 | 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 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD23686
Formula: C30H59O3N
Smiles:
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCC| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 8.0 | Num_rotatable_bonds: | 26 |
| MolWt: | 481.81 | Num_heavy_atoms: | 34 |
| TPSA: | 69.56 | NumAromaticRings: | 0 |
