GD017447

Name:

patagonicoside a

Formula:

C54H88O29S2

Smiles:

CO[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](O)[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@@H]4[C@H](O[C@@H]5CC[C@]6(C)[C@@H]7C[C@H](O)[C@]89C(=O)O[C@](C)(CCCC(C)C)[C@@]8(O)CC[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@H](OS(=O)(=O)O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](COS(=O)(=O)O)[C@H]2O)O[C@H](CO)[C@H]1O

Aglycone:

CC(C)CCCC1(C)OC(=O)C23C(O)CC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CCC13O.COS(=O)(=O)O.O=S(=O)(O)O

Sugarmoiety:

COC1C(O)C(CO)OC(OC2C(O)C(O)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C2O)C1O

Other Identifiers

• CHEMBL1208201
• CNP0441431

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

AD12443

Formula: C30H48O5

Smiles:

CC(C)CCCC1(C)OC(=O)C23C(O)CC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CCC13O

HBA:	5	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	5.16	Num_rotatable_bonds:	4
MolWt:	488.71	Num_heavy_atoms:	35
TPSA:	86.99	NumAromaticRings:	0