GD026428

Name:

None

Formula:

C44H57O55S9

Smiles:

CO[C@@H]1[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2[C@@H](C(=O)[O-])O[C@@H](O[C@@H]3[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4[C@@H](C(=O)[O-])O[C@@H](O[C@@H]5[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OC)O[C@@H]5COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OCCCc4ccccc4)O[C@@H]3COS(=O)(=O)[O-])[C@H](OC)[C@H]2OC)O[C@@H]1COS(=O)(=O)[O-]

Aglycone:

COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=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.OCCCc1ccccc1

Sugarmoiety:

COC1OC(O)C(OC2OC(C(=O)O)C(OC3OC(O)C(OC4OC(C(=O)O)C(OC5OC(O)C(OC)C(OC)C5O)C(OC)C4OC)C(O)C3O)C(O)C2O)C(O)C1O

Other Identifiers

• CHEMBL2029030

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

AD01225

Formula: C9H12O

Smiles:

OCCCc1ccccc1

HBA:	1	RingCount:	1
HBD:	1	FractionCSP3:	0.33
AlogP:	1.61	Num_rotatable_bonds:	3
MolWt:	136.19	Num_heavy_atoms:	10
TPSA:	20.23	NumAromaticRings:	1