Glycoside
...
GD028549

Name:
None

Formula:
C112H153O151N5S22

Smiles:
CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](C(=O)[O-])O[C@H](O[C@@H]3[C@H](NC(C)=O)[C@H](O[C@H]([C@H](O)C(=O)[O-])[C@H](O[C@@H]4O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)CO)O[C@H](COS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)O)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@H](O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@H](O[C@@H]6O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]7OC(C(=O)[O-])=C[C@H](O[C@@H]8O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]8OS(=O)(=O)O)[C@H]7O)[C@H]6NC(C)=O)[C@H](O[C@@H]6O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6OS(=O)(=O)O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O[C@@H]4O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)O)[C@H]1O

Aglycone:
COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].O=C([O-])C1=CC(O)C(O)C(O)O1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O

Sugarmoiety:
CC(=O)NC1C(OC2OC(C(=O)O)C(OC3OC(CO)C(O)C(OC4OC(C(=O)O)C(OC5OC(CO)C(O)C(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(OC8OC(C(=O)O)C(OC9OC(CO)C(O)C(O)C9NC(C)=O)C(OC9OC(C)C(O)C(O)C9O)C8O)C7NC(C)=O)C(OC7OC(C)C(O)C(O)C7O)C6O)C5NC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C4O)C3NC(C)=O)C(OC3OC(C)OC(O)C3O)C2O)OC(O)OC1OC(C(O)C(=O)O)C(OC1OC(C)OC(O)O1)C(O)CO.CC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 156 RingCount: 16
HBD: 25 FractionCSP3: 0.88
AlogP: -47.1 Num_rotatable_bonds: 96
MolWt: 4690.81 Num_heavy_atoms: 290
TPSA: 2409.34 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
AD00426
Formula: HO4S

Smiles:
O=S(=O)([O-])O
HBA: 4 RingCount: 0
HBD: 1 FractionCSP3: 0.0
AlogP: -1.0 Num_rotatable_bonds: 0
MolWt: 97.07 Num_heavy_atoms: 5
TPSA: 77.43 NumAromaticRings: 0
AD00581
Formula: CH3O4S

Smiles:
COS(=O)(=O)[O-]
HBA: 4 RingCount: 0
HBD: 0 FractionCSP3: 1.0
AlogP: -0.91 Num_rotatable_bonds: 1
MolWt: 111.1 Num_heavy_atoms: 6
TPSA: 66.43 NumAromaticRings: 0
AD05467
Formula: C6H7O6

Smiles:
O=C([O-])C1=CC(O)C(O)C(O)O1
HBA: 6 RingCount: 1
HBD: 3 FractionCSP3: 0.5
AlogP: -3.31 Num_rotatable_bonds: 1
MolWt: 175.12 Num_heavy_atoms: 12
TPSA: 110.05 NumAromaticRings: 0

Sugarmoiety
SD00841

CC(=O)NC1C(OC2OC(C(=O)O)C(OC3OC(CO)C(O)C(OC4OC(C(=O)O)C(OC5OC(CO)C(O)C(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(OC8OC(C(=O)O)C(OC9OC(CO)C(O)C(O)C9NC(C)=O)C(OC9OC(C)C(O)C(O)C9O)C8O)C7NC(C)=O)C(OC7OC(C)C(O)C(O)C7O)C6O)C5NC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C4O)C3NC(C)=O)C(OC3OC(C)OC(O)C3O)C2O)OC(O)OC1OC(C(O)C(=O)O)C(OC1OC(C)OC(O)O1)C(O)CO.CC1OC(O)C(O)C(O)C1O