GD133019

Name:

Deca I

Formula:

C60H95O92N5S14

Smiles:

O=C(O)C1=CC(O)C(OS(=O)(=O)O)C(OC2C(COS(=O)(=O)O)OC(OC3C(C(=O)O)OC(OC4C(COS(=O)(=O)O)OC(OC5C(C(=O)O)OC(OC6C(COS(=O)(=O)O)OC(OC7C(C(=O)O)OC(OC8C(COS(=O)(=O)O)OC(OC9C(C(=O)O)OC(OC%10C(COS(=O)(=O)O)OC(O)C(NS(=O)(=O)O)C%10O)C(OS(=O)(=O)O)C9O)C(NS(=O)(=O)O)C8O)C(O)C7O)C(NS(=O)(=O)O)C6O)C(OS(=O)(=O)O)C5O)C(NS(=O)(=O)O)C4O)C(OS(=O)(=O)O)C3O)C(NS(=O)(=O)O)C2O)O1

Aglycone:

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

Sugarmoiety:

O=C(O)C1OC(OC2C(O)OC(O)C(O)C2O)OC(O)C1OC1OC(O)C(OC2OC(C(=O)O)C(OC3OC(O)C(OC4OC(O)C(OC5OC(CO)C(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)C5O)C(C(=O)O)O4)C(O)C3O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0094446

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