GD039807

Name:

heparin heptasaccharide

Formula:

C55H98O54S6

Smiles:

COC[C@@H]1C[C@@H](OC)[C@@H](OC)C(O[C@H]2[C@H](OC)[C@H](OC)[C@H](O[C@H]3[C@H](OC)[C@H](OC)[C@H](O[C@H]4[C@H](C(O)O)O[C@H](O[C@H]5[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@H]6[C@H](C(O)O)O[C@H](O[C@H]7[C@H](OC)[C@H](OS(=O)(=O)O)CO[C@@H]7COS(=O)(=O)O)[C@H](OC)[C@@H]6OC)O[C@@H]5COS(=O)(=O)O)[C@H](OC)[C@@H]4OC)O[C@@H]3COS(=O)(=O)O)O[C@@H]2COC)O1

Aglycone:

COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

COCC1CC(OC)C(OC)C(OC2C(COC)OC(OC3C(O)OC(OC4C(C(O)O)OC(OC5C(O)OC(OC6C(C(O)O)OC(OC7C(O)OCC(O)C7OC)C(OC)C6OC)C(O)C5O)C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)O1

Other Identifiers

• NT1

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