Glycoside
GD127194
Name:
(2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(Palmitoyloxy)Propyl 6-Deoxy-2,3-Di-O-Palmitoyl-6-Sulfo-Α-D-GlucopyranosideFormula:
C75H136O14SSmiles:
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCAglycone:
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.87 |
| AlogP: | 20.29 | Num_rotatable_bonds: | 65 |
| MolWt: | 1293.97 | Num_heavy_atoms: | 90 |
| TPSA: | 198.26 | NumAromaticRings: | 0 |
Unique Aglycone
AD00013
Formula: CH4O3S
Smiles:
CS(=O)(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.5 | Num_rotatable_bonds: | 0 |
| MolWt: | 96.11 | Num_heavy_atoms: | 5 |
| TPSA: | 54.37 | NumAromaticRings: | 0 |
AD00263
Formula: C16H32O2
Smiles:
CCCCCCCCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.94 |
| AlogP: | 5.55 | Num_rotatable_bonds: | 14 |
| MolWt: | 256.43 | Num_heavy_atoms: | 18 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD10108
Formula: C37H66O5
Smiles:
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.78 |
| AlogP: | 10.5 | Num_rotatable_bonds: | 31 |
| MolWt: | 590.93 | Num_heavy_atoms: | 42 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
