GD018058

Name:

None

Formula:

C64H97O52N3S5

Smiles:

CCCC(=O)OCC(=CC(=O)O)OC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(COS(=O)(=O)O)C(O)C(OC(=O)CCC)C5NC(C)=O)C(OC(=O)CCC)C4OS(=O)(=O)O)C(OC(=O)CCC)C3NC(C)=O)C(OC(=O)CCC)C2OS(=O)(=O)O)C(OC(=O)CCC)C1NC(C)=O

Aglycone:

CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)OCC(O)=CC(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

CCC(=O)OC1C(O)C(OC2C(O)OC(OC3C(C(=O)O)OC(OC4C(O)OC(O)C(NC(C)=O)C4O)C(O)C3O)C(NC(C)=O)C2O)OC(C(=O)O)C1OC1OC(CO)C(O)C(O)C1NC(C)=O

Other Identifiers

• CHEMBL1206338

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

AD00922

Formula: C4H8O2

Smiles:

CCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.75
AlogP:	0.87	Num_rotatable_bonds:	2
MolWt:	88.11	Num_heavy_atoms:	6
TPSA:	37.3	NumAromaticRings:	0

AD03345

Formula: C8H12O5

Smiles:

CCCC(=O)OCC(O)=CC(=O)O

HBA:	5	RingCount:	0
HBD:	2	FractionCSP3:	0.5
AlogP:	0.86	Num_rotatable_bonds:	5
MolWt:	188.18	Num_heavy_atoms:	13
TPSA:	83.83	NumAromaticRings:	0