GD002935

Name:

None

Formula:

C50H76O67N4S9

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](COS(=O)(=O)O)O[C@H](O[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]5[C@@H]6CO[C@H](O6)[C@H](NS(=O)(=O)O)[C@H]5O)O[C@H]4C(=O)O)[C@H](NS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](O)[C@H]2O)O[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]4OC(C(=O)O)=C[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H]1O

Aglycone:

COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.NS(=O)(=O)O.NS(=O)(=O)O.O=C(O)C1=CC(O)C(OS(=O)(=O)O)C(O)O1.O=S(=O)(O)NC1C2OCC(O2)C(O)C1O.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

CC(=O)NC1C(OC2C(C(=O)O)OC(OC3OC(O)C(OC4C(O)OC(O)OC4C(=O)O)OC3O)C(O)C2O)OC(CO)C(OC2OC(C(=O)O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C1O

Other Identifiers

• CHEMBL1615882
• CHEMBL1626397

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

AD02734

Formula: C6H8O9S

Smiles:

O=C(O)C1=CC(O)C(OS(=O)(=O)O)C(O)O1

HBA:	9	RingCount:	1
HBD:	4	FractionCSP3:	0.5
AlogP:	-2.15	Num_rotatable_bonds:	3
MolWt:	256.19	Num_heavy_atoms:	16
TPSA:	150.59	NumAromaticRings:	0

AD02735

Formula: C6H11O7NS

Smiles:

O=S(=O)(O)NC1C2OCC(O2)C(O)C1O

HBA:	8	RingCount:	2
HBD:	4	FractionCSP3:	1.0
AlogP:	-2.78	Num_rotatable_bonds:	2
MolWt:	241.22	Num_heavy_atoms:	15
TPSA:	125.32	NumAromaticRings:	0