GD140756

Name:

segetoside a (acetylated)

Formula:

C38H48O22

Smiles:

COc1cc(CCC(=O)OCC2OC(OC3(COC(C)=O)OC(COC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)ccc1OC(C)=O

Aglycone:

COC(=O)CCc1ccc(OC(C)=O)c(OC)c1.COC(C)=O.COC(C)=O

Sugarmoiety:

CC(=O)OC1C(O)OC(OC2(O)OC(O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

• CNP0462441

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD56748

Formula: C13H16O5

Smiles:

COC(=O)CCc1ccc(OC(C)=O)c(OC)c1

HBA:	5	RingCount:	1
HBD:	0	FractionCSP3:	0.38
AlogP:	1.73	Num_rotatable_bonds:	5
MolWt:	252.27	Num_heavy_atoms:	18
TPSA:	61.83	NumAromaticRings:	1