GD033638

Name:

None

Formula:

C172H238O232N8S34

Smiles:

CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](C(=O)O)O[C@H](O[C@@H]3[C@H](NC(C)=O)[C@H](O[C@@H]4[C@H](C(=O)[O-])O[C@H](O[C@@H]5[C@H](NC(C)=O)[C@H](O[C@@H]6[C@H](C(=O)[O-])O[C@H](O[C@@H]7[C@H](NC(C)=O)[C@H](O[C@@H]8[C@H](C(=O)[O-])O[C@H](O[C@@H]9[C@H](NC(C)=O)[C@H](O[C@@H]%10[C@H](C(=O)[O-])O[C@H](O[C@@H]%11[C@H](NC(C)=O)[C@H](O[C@@H]%12[C@H](C(=O)[O-])O[C@H](O[C@@H]%13[C@H](NC(C)=O)[C@H](O[C@@H]%14[C@H](C(=O)O)O[C@H](O[C@@H]%15[C@H](NC(C)=O)[C@H](O[C@H]([C@H](O)C(=O)O)[C@H](O[C@@H]%16O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)O)[C@H]%16O)[C@H](O)CO)O[C@H](COS(=O)(=O)[O-])[C@H]%15OS(=O)(=O)[O-])[C@H](O)[C@H]%14O[C@@H]%14O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)O)[C@H]%14O)O[C@H](COS(=O)(=O)[O-])[C@H]%13OS(=O)(=O)[O-])[C@H](O)[C@H]%12O[C@@H]%12O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)O)[C@H]%12O)O[C@H](COS(=O)(=O)[O-])[C@H]%11OS(=O)(=O)[O-])[C@H](O)[C@H]%10O[C@@H]%10O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)O)[C@H]%10O)O[C@H](COS(=O)(=O)[O-])[C@H]9OS(=O)(=O)[O-])[C@H](O)[C@H]8O[C@@H]8O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)O)[C@H]8O)O[C@H](COS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)O)[C@H]6O)O[C@H](COS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)O)[C@H]4O)O[C@H](COS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)O)[C@H]2O)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1O[C@@H]1OC(C(=O)O)=C[C@H](O[C@@H]2O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)O)[C@H]2O)[C@H]1O

Aglycone:

COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].O=C(O)C1=CC(O)C(O)C(O)O1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O

Sugarmoiety:

CC(=O)NC1C(OC2OC(C(=O)O)C(OC3OC(O)OC(OC4OC(C(=O)O)C(OC5OC(CO)C(O)C(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(OC8OC(C(=O)O)C(OC9OC(CO)C(O)C(OC%10OC(C(=O)O)C(OC%11OC(CO)C(O)C(OC%12OC(C(=O)O)C(OC%13OC(CO)C(O)C(OC%14OC(C(=O)O)C(OC%15OC(CO)C(O)C(O)C%15NC(C)=O)C(OC%15OC(C)C(O)C(O)C%15O)C%14O)C%13NC(C)=O)C(OC%13OC(C)C(O)C(O)C%13O)C%12O)C%11NC(C)=O)C(OC%11OC(C)C(O)C(O)C%11O)C%10O)C9NC(C)=O)C(OC9OC(C)C(O)C(O)C9O)C8O)C7NC(C)=O)C(OC7OC(C)C(O)C(O)C7O)C6O)C5NC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C4O)C3NC(C)=O)C(OC3OC(C)OOC3O)C2O)OC(O)OC1OC(C(O)C(=O)O)C(OC1OC(C)OOC1O)C(O)CO.CC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL4794698

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

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

AD03451

Formula: C6H8O6

Smiles:

O=C(O)C1=CC(O)C(O)C(O)O1

HBA:	6	RingCount:	1
HBD:	4	FractionCSP3:	0.5
AlogP:	-1.97	Num_rotatable_bonds:	1
MolWt:	176.12	Num_heavy_atoms:	12
TPSA:	107.22	NumAromaticRings:	0