GD132531

Name:

Hp_Dp12_0002

Formula:

C74H116O109N6S16

Smiles:

CC(O)=NC1C(OC2C(C(=O)O)OC(OC3C(COS(=O)(=O)O)OC(O)C(NS(=O)(=O)O)C3OS(=O)(=O)O)C(O)C2O)OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(COS(=O)(=O)O)C(OC6OC(C(=O)O)C(OC7OC(COS(=O)(=O)O)C(OC8OC(C(=O)O)C(OC9OC(COS(=O)(=O)O)C(OC%10OC(C(=O)O)=CC(O)C%10OS(=O)(=O)O)C(O)C9NS(=O)(=O)O)C(O)C8OS(=O)(=O)O)C(O)C7NS(=O)(=O)O)C(O)C6OS(=O)(=O)O)C(O)C5NS(=O)(=O)O)C(O)C4OS(=O)(=O)O)C(O)C3NS(=O)(=O)O)C(O)C2O)C1O

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.NS(=O)(=O)O.NS(=O)(=O)O.NS(=O)(=O)O.NS(=O)(=O)O.NS(=O)(=O)O.O=C(O)C1=CC(O)C(OS(=O)(=O)O)C(O)O1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

CC(O)=NC1C(OC2C(C(=O)O)OC(OC3OC(O)C(O)OC3O)C(O)C2O)OC(O)C(OC2OC(C(=O)O)C(OC3OC(O)C(OC4OC(C(=O)O)C(OC5OC(O)C(OC6OC(C(=O)O)C(OC7OC(O)C(OC8OC(C(=O)O)C(OC9OC(CO)C(O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O

Other Identifiers

• CNP0083018

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

AD02734

Formula: C6H8O9S

Smiles:

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

HBA:	9	RingCount:	1
HBD:	4	FractionCSP3:	0.5
AlogP:	-2.15	Num_rotatable_bonds:	3
MolWt:	256.19	Num_heavy_atoms:	16
TPSA:	150.59	NumAromaticRings:	0