GD150994

Name:

pelargonidin 3-o-[2-o-(6-o-(trans-3-o-(beta-d-glucopyranosyl)caffeyl)-beta-d-glucopyranosyl)-6-o-(trans-caffeyl)-beta-d-glucopyranoside]-5-o-[beta-d-glucopyranoside]

Formula:

C57H65O31

Smiles:

O=C(C=Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)OCC1OC(OC2C(OC3=Cc4c(cc(O)cc4OC4OC(C[OH2+])C(O)C(O)C4O)OC3c3ccc(O)cc3)OC(COC(=O)C=Cc3ccc(O)c(O)c3)C(O)C2O)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1

Sugarmoiety:

OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0471847

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

AD24597

Formula: C15H12O5

Smiles:

OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1

HBA:	5	RingCount:	3
HBD:	4	FractionCSP3:	0.07
AlogP:	2.84	Num_rotatable_bonds:	1
MolWt:	272.26	Num_heavy_atoms:	20
TPSA:	90.15	NumAromaticRings:	2