GD122159

Name:

cyanidin 3-o-[2-o-(2-o-(sinapoyl)-bata-d-xylopyranosyl) 6-o-(4-o-(beta-d-glucopyranosyl)-p-coumaroyl-bata-d-glucopyranoside] 5-o-[6-o-(malonyl) bata-d-glucopyranoside]

Formula:

C61H69O34

Smiles:

COc1cc(C=CC(=O)OC2C(OC3C(OC4=Cc5c(cc(O)cc5OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)OC4c4ccc(O)c(O)c4)OC(COC(=O)C=Cc4ccc(OC5OC(C[OH2+])C(O)C(O)C5O)cc4)C(O)C3O)OCC(O)C2O)cc(OC)c1O

Aglycone:

COC(=O)C=Cc1ccc(O)cc1.COC(=O)CC(=O)O.COc1cc(C=CC(=O)O)cc(OC)c1O.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1

Sugarmoiety:

OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1O.OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0444713

AD00020

Formula: C10H10O3

Smiles:

COC(=O)C=Cc1ccc(O)cc1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.1
AlogP:	1.58	Num_rotatable_bonds:	2
MolWt:	178.19	Num_heavy_atoms:	13
TPSA:	46.53	NumAromaticRings:	1

AD03983

Formula: C11H12O5

Smiles:

COc1cc(C=CC(=O)O)cc(OC)c1O

HBA:	5	RingCount:	1
HBD:	2	FractionCSP3:	0.18
AlogP:	1.51	Num_rotatable_bonds:	4
MolWt:	224.21	Num_heavy_atoms:	16
TPSA:	75.99	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