GD148879

Name:

(cyanidin 3-o-beta-glucoside)(kaempferol 3-o-(2-o-beta-glucosyl-beta-glucoside)-7-o-beta-glucosiduronic acid) malonate

Formula:

C57H61O35

Smiles:

O=C(CC(=O)OC1C(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4OC4OC(C[OH2+])C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)OC(C(=O)O)C(O)C1O)OCC1OC(OC2=Cc3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O

Aglycone:

COC(=O)CC(=O)O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1

Sugarmoiety:

O=C(O)C1OC(O)OC(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OC(C[OH2+])C(O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0469974

AD00022

Formula: C15H10O6

Smiles:

O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12

HBA:	6	RingCount:	3
HBD:	4	FractionCSP3:	0.0
AlogP:	2.28	Num_rotatable_bonds:	1
MolWt:	286.24	Num_heavy_atoms:	21
TPSA:	111.13	NumAromaticRings:	3

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