GD004538

Name:

None

Formula:

C40H61O46N3S5

Smiles:

CC(=O)NC1C(OC2C(C(=O)O)OC(OC3C(COS(=O)(=O)O)OC(OC4C(C(=O)O)OC(OC5C(COS(=O)(=O)O)OC(OC(=CC(=O)O)CO)C(NC(C)=O)C5O)C(OS(=O)(=O)O)C4O)C(NC(C)=O)C3O)C(OS(=O)(=O)O)C2O)OC(COS(=O)(=O)O)C(O)C1O

Aglycone:

COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.O=C(O)C=C(O)CO.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

CC(=O)NC1C(O)OC(O)C(OC2OC(O)C(OC3OC(O)C(OC4OC(C(=O)O)C(OC5OC(CO)C(O)C(O)C5NC(C)=O)C(O)C4O)C(O)C3NC(C)=O)C(C(=O)O)O2)C1O

Other Identifiers

• CHEMBL1207468

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

AD03949

Formula: C4H6O4

Smiles:

O=C(O)C=C(O)CO

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.25
AlogP:	-0.49	Num_rotatable_bonds:	2
MolWt:	118.09	Num_heavy_atoms:	8
TPSA:	77.76	NumAromaticRings:	0