GD033780

Name:

None

Formula:

C58H80O57N3S8

Smiles:

CCCC(=O)OCC(=CC(=O)[O-])O[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]4O[C@H](C(=O)[O-])[C@H](O[C@@H]5O[C@H](CS(=O)(=O)[O-])[C@H](O)[C@H](OC(=O)CCC)[C@H]5NS(=O)(=O)[O-])[C@H](OC(=O)CCC)[C@H]4OS(=O)(=O)[O-])[C@H](OC(=O)CCC)[C@H]3NS(=O)(=O)[O-])[C@H](OC(=O)CCC)[C@H]2OS(=O)(=O)[O-])[C@H](OC(=O)CCC)[C@H]1NS(=O)(=O)[O-]

Aglycone:

CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=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

• CHEMBL3350834

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

AD00922

Formula: C4H8O2

Smiles:

CCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.75
AlogP:	0.87	Num_rotatable_bonds:	2
MolWt:	88.11	Num_heavy_atoms:	6
TPSA:	37.3	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

AD14130

Formula: C8H11O5

Smiles:

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

HBA:	5	RingCount:	0
HBD:	1	FractionCSP3:	0.5
AlogP:	-0.48	Num_rotatable_bonds:	5
MolWt:	187.17	Num_heavy_atoms:	13
TPSA:	86.66	NumAromaticRings:	0