GD003728

Name:

None

Formula:

C58H91O57N3S8

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

• CHEMBL3558605

AD00013

Formula: CH4O3S

Smiles:

CS(=O)(=O)O

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.5	Num_rotatable_bonds:	0
MolWt:	96.11	Num_heavy_atoms:	5
TPSA:	54.37	NumAromaticRings:	0

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

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

AD03345

Formula: C8H12O5

Smiles:

CCCC(=O)OCC(O)=CC(=O)O

HBA:	5	RingCount:	0
HBD:	2	FractionCSP3:	0.5
AlogP:	0.86	Num_rotatable_bonds:	5
MolWt:	188.18	Num_heavy_atoms:	13
TPSA:	83.83	NumAromaticRings:	0