GD005251

Name:

None

Formula:

C82H128O57N3S8

Smiles:

CCCCCCCC(=O)OCC(=CC(=O)[O-])OC1OC(COS(=O)(=O)[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)[O-])C(OC5OC(CS(=O)(=O)[O-])C(O)C(OC(=O)CCCCCCC)C5NS(=O)(=O)[O-])C(OC(=O)CCCCCCC)C4OS(=O)(=O)[O-])C(OC(=O)CCCCCCC)C3NS(=O)(=O)[O-])C(OC(=O)CCCCCCC)C2OS(=O)(=O)[O-])C(OC(=O)CCCCCCC)C1NS(=O)(=O)[O-]

Aglycone:

CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)OCC(O)=CC(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].CS(=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

Sugarmoiety:

O=C(O)C1OC(OC2C(O)OC(OC3C(C(=O)O)OC(OC4C(O)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL414707

AD00413

Formula: CH3O3S

Smiles:

CS(=O)(=O)[O-]

HBA:	3	RingCount:	0
HBD:	0	FractionCSP3:	1.0
AlogP:	-0.84	Num_rotatable_bonds:	0
MolWt:	95.1	Num_heavy_atoms:	5
TPSA:	57.2	NumAromaticRings:	0

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

AD04095

Formula: C8H16O2

Smiles:

CCCCCCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.88
AlogP:	2.43	Num_rotatable_bonds:	6
MolWt:	144.21	Num_heavy_atoms:	10
TPSA:	37.3	NumAromaticRings:	0

AD04489

Formula: C12H19O5

Smiles:

CCCCCCCC(=O)OCC(O)=CC(=O)[O-]

HBA:	5	RingCount:	0
HBD:	1	FractionCSP3:	0.67
AlogP:	1.08	Num_rotatable_bonds:	9
MolWt:	243.28	Num_heavy_atoms:	17
TPSA:	86.66	NumAromaticRings:	0