GD037576

Name:

None

Formula:

C54H67O73N5S10

Smiles:

O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H](O[C@H]3[C@@H](C(=O)[O-])O[C@@H](O[C@H]4[C@@H](COS(=O)(=O)[O-])O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](Oc6ccc([N+](=O)[O-])cc6)O[C@H]5C(=O)[O-])[C@H](NS(=O)(=O)[O-])[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3O)[C@H](NS(=O)(=O)[O-])[C@H]2O)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@H]1O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1NS(=O)(=O)[O-]

Aglycone:

COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].NS(=O)(=O)[O-].NS(=O)(=O)[O-].NS(=O)(=O)[O-].NS(=O)(=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O.O=[N+]([O-])c1ccc(O)cc1

Sugarmoiety:

O=C(O)C1OC(OC2C(O)OC(OC3C(C(=O)O)OC(O)C(O)C3O)C(O)C2O)OC(O)C1OC1OC(O)C(OC2OC(C(=O)O)C(OC3OC(O)C(OC4OC(C(=O)O)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O

Other Identifiers

• CHEMBL4540273

AD00091

Formula: C6H5O3N

Smiles:

O=[N+]([O-])c1ccc(O)cc1

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.0
AlogP:	1.3	Num_rotatable_bonds:	1
MolWt:	139.11	Num_heavy_atoms:	10
TPSA:	63.37	NumAromaticRings:	1

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

AD00924

Formula: H2O3NS

Smiles:

NS(=O)(=O)[O-]

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-1.59	Num_rotatable_bonds:	0
MolWt:	96.09	Num_heavy_atoms:	5
TPSA:	83.22	NumAromaticRings:	0