Glycoside
...
GD002506

Name:
None

Formula:
C20H26O12S

Smiles:
CC(=O)OC[C@@H]1O[C@H](S[C@@H]2CC(=O)[C@@H]3OC[C@H]2O3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
COC(C)=O.O=C1CC(S)C2COC1O2

Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

Properties
HBA: 12 RingCount: 3
HBD: 0 FractionCSP3: 0.75
AlogP: -0.11 Num_rotatable_bonds: 7
MolWt: 490.48 Num_heavy_atoms: 33
TPSA: 149.96 NumAromaticRings: 0

Unique Aglycone
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
AD02386
Formula: C6H8O3S

Smiles:
O=C1CC(S)C2COC1O2
HBA: 3 RingCount: 2
HBD: 0 FractionCSP3: 0.83
AlogP: 0.0 Num_rotatable_bonds: 0
MolWt: 160.19 Num_heavy_atoms: 10
TPSA: 35.53 NumAromaticRings: 0

Sugarmoiety
SD00012

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O