Glycoside
...
GD150957

Name:
3-O-Hydroxyphthioceranoyl-2-O-Stearoyl-2'-O-Sulfo-Alpha,Alpha-Trehalose

Formula:
C70H134O17S

Smiles:
CCCCCCCCCCCCCCCCCC(=O)OC1C(OC2OC(CO)C(O)C(O)C2OS(=O)(=O)O)OC(CO)C(O)C1OC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(O)CCCCCCCCCCCCCCC

Aglycone:
CCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=S(=O)(O)O

Sugarmoiety:
OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 17 RingCount: 2
HBD: 7 FractionCSP3: 0.97
AlogP: 14.45 Num_rotatable_bonds: 54
MolWt: 1279.89 Num_heavy_atoms: 88
TPSA: 265.27 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
AD02455
Formula: C18H36O2

Smiles:
CCCCCCCCCCCCCCCCCC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.94
AlogP: 6.33 Num_rotatable_bonds: 16
MolWt: 284.48 Num_heavy_atoms: 20
TPSA: 37.3 NumAromaticRings: 0
AD49468
Formula: C40H80O3

Smiles:
CCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)O
HBA: 3 RingCount: 0
HBD: 2 FractionCSP3: 0.97
AlogP: 12.73 Num_rotatable_bonds: 30
MolWt: 609.08 Num_heavy_atoms: 43
TPSA: 57.53 NumAromaticRings: 0

Sugarmoiety
SD01244

OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O