GD157126

Name:

Calcigeroside D1

Formula:

C54H84O31S2

Smiles:

C=C(C)C1C2CC3(C)C4=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(OC7OC(COS(=O)(=O)O)C(O)C(OC8OCC(O)C(OC)C8O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC13C(=O)O2

Aglycone:

C=C(C)C1C2CC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC13C(=O)O2.COS(=O)(=O)O.O=S(=O)(O)O

Sugarmoiety:

COC1C(O)COC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCOC4O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)C1O

Other Identifiers

• CNP0426813

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

AD04322

Formula: C25H36O3

Smiles:

C=C(C)C1C2CC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC13C(=O)O2

HBA:	3	RingCount:	5
HBD:	1	FractionCSP3:	0.8
AlogP:	5.04	Num_rotatable_bonds:	1
MolWt:	384.56	Num_heavy_atoms:	28
TPSA:	46.53	NumAromaticRings:	0