GD130948

Name:

(6'''-o-(delphinidin 3-o-(6''-o-p-coumaroyl-glucoside) 7-o-glucosyl)) (6''''-o-(kaempferol 3,7-di-o-glucoside, 4'-o-glucosyl))succinate

Formula:

C73H81O42

Smiles:

O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2=Cc3c(O)cc(OC4OC(COC(=O)CCC(=O)OCC5OC(Oc6ccc(-c7oc8cc(OC9OC(C[OH2+])C(O)C(O)C9O)cc(O)c8c(=O)c7OC7OC(CO)C(O)C(O)C7O)cc6)C(O)C(O)C5O)C(O)C(O)C4O)cc3OC2c2cc(O)c(O)c(O)c2)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)cc1.COC(=O)CCC(=O)OC.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12.OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(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

• CNP0453183

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

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

AD05232

Formula: C6H10O4

Smiles:

COC(=O)CCC(=O)OC

HBA:	4	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.11	Num_rotatable_bonds:	3
MolWt:	146.14	Num_heavy_atoms:	10
TPSA:	52.6	NumAromaticRings:	0

AD45104

Formula: C15H12O7

Smiles:

OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1

HBA:	7	RingCount:	3
HBD:	6	FractionCSP3:	0.07
AlogP:	2.25	Num_rotatable_bonds:	1
MolWt:	304.25	Num_heavy_atoms:	22
TPSA:	130.61	NumAromaticRings:	2