Glycoside
GD008010
Name:
{6-[2,3-bis(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acidFormula:
C45H86O12SSmiles:
CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCCAglycone:
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC.CS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.96 |
| AlogP: | 9.68 | Num_rotatable_bonds: | 40 |
| MolWt: | 851.24 | Num_heavy_atoms: | 58 |
| 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 |
AD04265
Formula: C39H76O5
Smiles:
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.95 |
| AlogP: | 11.96 | Num_rotatable_bonds: | 36 |
| MolWt: | 625.03 | Num_heavy_atoms: | 44 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
