GD005722

Name:

None

Formula:

C54H81O73N5S10

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

• CHEMBL4597478

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

AD00053

Formula: CH4O4S

Smiles:

COS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.56	Num_rotatable_bonds:	1
MolWt:	112.11	Num_heavy_atoms:	6
TPSA:	63.6	NumAromaticRings:	0

AD00083

Formula: H3O3NS

Smiles:

NS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.0
AlogP:	-1.25	Num_rotatable_bonds:	0
MolWt:	97.09	Num_heavy_atoms:	5
TPSA:	80.39	NumAromaticRings:	0

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