Glycoside
GD121100
Name:
[2-({6-[(6-{[3,4-dihydroxy-2-(2-hydroxydocosanamido)-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acidFormula:
C59H113O23NSSmiles:
CCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC(C)CCAglycone:
CCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCCCCCCCCCC(C)CC.O=S(=O)(O)OSugarmoiety:
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 3 |
| HBD: | 14 | FractionCSP3: | 0.98 |
| AlogP: | 4.46 | Num_rotatable_bonds: | 48 |
| MolWt: | 1236.6 | Num_heavy_atoms: | 84 |
| TPSA: | 394.33 | 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 |
AD48712
Formula: C41H83O5N
Smiles:
CCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCCCCCCCCCC(C)CC| HBA: | 6 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.98 |
| AlogP: | 11.16 | Num_rotatable_bonds: | 37 |
| MolWt: | 670.12 | Num_heavy_atoms: | 47 |
| TPSA: | 113.51 | NumAromaticRings: | 0 |
