GD119821

Name:

Cucumarioside A3-3

Formula:

C53H86O30S2

Smiles:

COC1C(O)C(CO)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7=CCC8(C)C(C(C)=O)CCC8(C)C7CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(OC4OCC(O)C(O)C4O)C3O)C2O)C1O

Aglycone:

CC(=O)C1CCC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C.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(OC4OCC(O)C(O)C4O)C3O)C2O)C1O

Other Identifiers

• CNP0424133

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

AD48066

Formula: C24H38O2

Smiles:

CC(=O)C1CCC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C

HBA:	2	RingCount:	4
HBD:	1	FractionCSP3:	0.88
AlogP:	5.54	Num_rotatable_bonds:	1
MolWt:	358.57	Num_heavy_atoms:	26
TPSA:	37.3	NumAromaticRings:	0