GD020052

Name:

HEMOIEDEMOSIDE A

Formula:

C54H82O28S2

Smiles:

C=C(C)CCC[C@@]1(C)OC(=O)[C@@]23CC=C4[C@H](CC[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@@]2(C)CC(=O)[C@H]13

Aglycone:

C=C(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(O)C5(C)C)C2(C)CC(=O)C13.COS(=O)(=O)[O-].O=S(=O)([O-])O

Sugarmoiety:

COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCOC4O)C(O)C3O)C2O)C1O

Other Identifiers

• CHEMBL523405

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

AD00886

Formula: C30H44O4

Smiles:

C=C(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(O)C5(C)C)C2(C)CC(=O)C13

HBA:	4	RingCount:	5
HBD:	1	FractionCSP3:	0.8
AlogP:	6.17	Num_rotatable_bonds:	4
MolWt:	468.68	Num_heavy_atoms:	34
TPSA:	63.6	NumAromaticRings:	0