GD143918

Name:

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

Formula:

C59H63O36

Smiles:

CC(=O)OC1C(O)C(COC(=O)CC(=O)OC2C(Oc3cc(O)c4c(=O)c(OC5OC(CO)C(O)C(O)C5OC5OC(C[OH2+])C(O)C(O)C5O)c(-c5ccc(O)cc5)oc4c3)OC(C(=O)O)C(O)C2O)OC(OC2=Cc3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)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:

CC(=O)OC1C(O)C(O)OC(O)C1O.O=C(O)C1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OC(C[OH2+])C(O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0465406

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