GD116140

Name:

pelargonidin 3-o-[2-o-(6-o-(trans-3-o-(beta-d-glucopyranosyl)caffeyl)-beta-d-glucopyranosyl)-6-o-(trans-4-o-(6-o-trans-3-o-(beta-d-glucopyranosyl)caffeyl)-beta-d-glucopyranosyl)caffeyl)-d-glucopyranoside]]-5-o-[beta-d-glucopyranoside]

Formula:

C78H91O44

Smiles:

O=C(C=Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)OCC1OC(Oc2ccc(C=CC(=O)OCC3OC(OC4=Cc5c(cc(O)cc5OC5OC(C[OH2+])C(O)C(O)C5O)OC4c4ccc(O)cc4)C(OC4OC(COC(=O)C=Cc5ccc(O)c(OC6OC(CO)C(O)C(O)C6O)c5)C(O)C(O)C4O)C(O)C3O)cc2O)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.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(O)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.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0438907

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