Glycoside
...
GD138340

Name:
Mollisoside A

Formula:
C55H84O25S

Smiles:
C=C(C)CCC(=O)C1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(OC)C8O)C7O)C(O)C6O)CCC45C)C2(C)CC(=C)C13

Aglycone:
C=C(C)CCC(=O)C1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CC(=C)C13.O=S(=O)(O)O

Sugarmoiety:
COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C2O)C1O

Other Identifiers

Properties
HBA: 25 RingCount: 9
HBD: 10 FractionCSP3: 0.85
AlogP: -0.22 Num_rotatable_bonds: 17
MolWt: 1177.32 Num_heavy_atoms: 81
TPSA: 372.11 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
AD55854
Formula: C31H44O4

Smiles:
C=C(C)CCC(=O)C1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CC(=C)C13
HBA: 4 RingCount: 5
HBD: 1 FractionCSP3: 0.74
AlogP: 6.34 Num_rotatable_bonds: 4
MolWt: 480.69 Num_heavy_atoms: 35
TPSA: 63.6 NumAromaticRings: 0

Sugarmoiety
SD00651

COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C2O)C1O