GD006623

Name:

None

Formula:

C52H69O70N2S10

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]1OC(C(=O)[O-])=C[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-].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

Sugarmoiety:

CC(=O)NC1C(OC2C(C(=O)O)OC(OC3C(O)C(CO)OC(OC(C(O)C(=O)O)C(OC4OC(C)OC(O)O4)C(O)CO)C3NC(C)=O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC(CO)C(O)C1O.CC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL4210593

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