GD021221

Name:

None

Formula:

C50H59O43N2S2

Smiles:

COC1C(NC(C)=O)C(OC2C(C(=O)[O-])OC(OC3C(NC(C)=O)C(OC4C(C(=O)[O-])OC(C)C(OC(=O)CCC(=O)[O-])C4O)OC(COC(=O)CCC(=O)[O-])C3OS(=O)(=O)[O-])C(OC(=O)CCC(=O)[O-])C2OC(=O)CCC(=O)[O-])OC(COC(=O)CCC(=O)[O-])C1OS(=O)(=O)[O-]

Aglycone:

COC(=O)CCC(=O)[O-].COC(=O)CCC(=O)[O-].O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.O=S(=O)([O-])O.O=S(=O)([O-])O

Sugarmoiety:

COC1C(O)C(CO)OC(OC2C(C(=O)O)OC(OC3C(O)C(O)OC(OC4C(O)OC(C)OC4C(=O)O)C3NC(C)=O)C(O)C2O)C1NC(C)=O

Other Identifiers

• CHEMBL408535

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

AD13997

Formula: C4H5O4

Smiles:

O=C([O-])CCC(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.5
AlogP:	-1.4	Num_rotatable_bonds:	3
MolWt:	117.08	Num_heavy_atoms:	8
TPSA:	77.43	NumAromaticRings:	0

AD14538

Formula: C5H7O4

Smiles:

COC(=O)CCC(=O)[O-]

HBA:	4	RingCount:	0
HBD:	0	FractionCSP3:	0.6
AlogP:	-1.31	Num_rotatable_bonds:	3
MolWt:	131.11	Num_heavy_atoms:	9
TPSA:	66.43	NumAromaticRings:	0