GD116831

Name:

malvidin 3-o-[6-o-[4-o-[4-o-(6-o-caffeoyl-beta-d-glucopyranosyl)-p-coumaroyl]-alpha-l-rhamnosyl]-beta-d-glucopyranoside]-5-o-beta-d-glucopyranoside

Formula:

C59H69O31

Smiles:

COc1cc(C2Oc3cc(O)cc(OC4OC(C[OH2+])C(O)C(O)C4O)c3C=C2OC2OC(COC3OC(C)C(OC(=O)C=Cc4ccc(OC5OC(COC(=O)C=Cc6ccc(O)c(O)c6)C(O)C(O)C5O)cc4)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)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

• CNP0439569

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

AD03431

Formula: C10H10O4

Smiles:

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

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.1
AlogP:	1.28	Num_rotatable_bonds:	2
MolWt:	194.19	Num_heavy_atoms:	14
TPSA:	66.76	NumAromaticRings:	1

AD45815

Formula: C17H16O7

Smiles:

COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(OC)c1O

HBA:	7	RingCount:	3
HBD:	4	FractionCSP3:	0.18
AlogP:	2.85	Num_rotatable_bonds:	3
MolWt:	332.31	Num_heavy_atoms:	24
TPSA:	108.61	NumAromaticRings:	2