GD149448

Name:

cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside]

Formula:

C62H73O38

Smiles:

O=C(O)CC(=O)OCC1OC(OC2=Cc3c(O)cc(OC4OC(COC(=O)c5ccc(OC6OC(C[OH2+])C(O)C(O)C6O)cc5)C(O)C(O)C4O)cc3OC2c2ccc(O)c(OC3OC(COC(=O)c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4)C(O)C(O)C3O)c2)C(O)C(O)C1O

Aglycone:

COC(=O)CC(=O)O.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(O)cc1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1

Sugarmoiety:

OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0470494

AD00517

Formula: C8H8O3

Smiles:

COC(=O)c1ccc(O)cc1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.12
AlogP:	1.18	Num_rotatable_bonds:	1
MolWt:	152.15	Num_heavy_atoms:	11
TPSA:	46.53	NumAromaticRings:	1

AD04733

Formula: C4H6O4

Smiles:

COC(=O)CC(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.5
AlogP:	-0.37	Num_rotatable_bonds:	2
MolWt:	118.09	Num_heavy_atoms:	8
TPSA:	63.6	NumAromaticRings:	0

AD44975

Formula: C15H12O6

Smiles:

OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1

HBA:	6	RingCount:	3
HBD:	5	FractionCSP3:	0.07
AlogP:	2.54	Num_rotatable_bonds:	1
MolWt:	288.25	Num_heavy_atoms:	21
TPSA:	110.38	NumAromaticRings:	2