Glycoside
GD149094
Name:
{6-[2-(hexadecanoyloxy)-2-(icosa-5,8,11,14,17-pentaenoyloxy)ethoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acidFormula:
C44H74O12SSmiles:
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCAglycone:
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)OC(=O)CCCCCCCCCCCCCCC.CS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.73 |
| AlogP: | 8.51 | Num_rotatable_bonds: | 34 |
| MolWt: | 827.13 | Num_heavy_atoms: | 57 |
| 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 |
AD59621
Formula: C38H64O5
Smiles:
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)OC(=O)CCCCCCCCCCCCCCC| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.68 |
| AlogP: | 10.79 | Num_rotatable_bonds: | 30 |
| MolWt: | 600.93 | Num_heavy_atoms: | 43 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
