GD149464

Name:

malvidin 3-o-(6-o-(4-o-(4-o-(6-o-feruloyl-beta-d-glucopyranosyl)-e-p-coum+

Formula:

C60H71O31

Smiles:

COc1cc(C=CC(=O)OCC2OC(Oc3ccc(C=CC(=O)OC4C(C)OC(OCC5OC(OC6=C(c7cc(OC)c(O)c(OC)c7)OC7C=C(O)C=C(OC8OC(C[OH2+])C(O)C(O)C8O)C7=C6)C(O)C(O)C5O)C(O)C4O)cc3)C(O)C(O)C2O)ccc1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(OC)c1.COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3O2)cc(OC)c1O.O=C(O)C=Cc1ccc(O)cc1

Sugarmoiety:

CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0470511

AD00021

Formula: C9H8O3

Smiles:

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

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	1.49	Num_rotatable_bonds:	2
MolWt:	164.16	Num_heavy_atoms:	12
TPSA:	57.53	NumAromaticRings:	1

AD00132

Formula: C11H12O4

Smiles:

COC(=O)C=Cc1ccc(O)c(OC)c1

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.18
AlogP:	1.59	Num_rotatable_bonds:	3
MolWt:	208.21	Num_heavy_atoms:	15
TPSA:	55.76	NumAromaticRings:	1

AD45724

Formula: C17H16O7

Smiles:

COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3O2)cc(OC)c1O

HBA:	7	RingCount:	3
HBD:	4	FractionCSP3:	0.18
AlogP:	2.86	Num_rotatable_bonds:	3
MolWt:	332.31	Num_heavy_atoms:	24
TPSA:	108.61	NumAromaticRings:	1