GD136452

Name:

Gleditsioside Q

Formula:

C78H124O37

Smiles:

C=CC(C)(O)CCC=C(CO)C(=O)OCC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6(O)OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C1O

Aglycone:

C=CC(C)(O)CCC=C(CO)C(=O)OC.CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

Sugarmoiety:

CC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O.OC1COC(OC2C(OCC3OC(O)(O)C(O)C(O)C3O)OCC(O)C2O)C(O)C1O

Other Identifiers

• CNP0425349

AD00086

Formula: C30H48O3

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.9
AlogP:	7.23	Num_rotatable_bonds:	1
MolWt:	456.71	Num_heavy_atoms:	33
TPSA:	57.53	NumAromaticRings:	0

AD16770

Formula: C11H18O4

Smiles:

C=CC(C)(O)CCC=C(CO)C(=O)OC

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.55
AlogP:	0.8	Num_rotatable_bonds:	6
MolWt:	214.26	Num_heavy_atoms:	15
TPSA:	66.76	NumAromaticRings:	0