Glycoside
GD010438
Name:
{6-[2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acidFormula:
C43H80O12SSmiles:
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCAglycone:
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC.CS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.91 |
| AlogP: | 8.67 | Num_rotatable_bonds: | 37 |
| MolWt: | 821.17 | Num_heavy_atoms: | 56 |
| TPSA: | 186.12 | 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 |
AD05835
Formula: C37H70O5
Smiles:
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.89 |
| AlogP: | 10.95 | Num_rotatable_bonds: | 33 |
| MolWt: | 594.96 | Num_heavy_atoms: | 42 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
