GD014211

Name:

None

Formula:

C62H94O57N2S6

Smiles:

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

Aglycone:

CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.NS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

CC(=O)NC1C(OC2C(C(=O)O)OC(OC3C(CO)OC(OC4C(C(=O)O)OC(OC5C(CO)OC(CO)C5O)C(O)C4O)C(O)C3O)C(OC(C)=O)C2O)OC(CO)C(OC2OC(C(=O)O)C(O)C(O)C2OC(C)=O)C1O

Other Identifiers

• CHEMBL3306100

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