GD134037

Name:

petunidin 3-o-(6-o-(4-o-(4-o-(6-o-caffeoyl-beta-d-glucopyranosyl)-e-p-coumaroyl)-alpha-rhamnosyl)-beta-d-glucopyranoside)-5-o-beta-d-glucopyranoside

Formula:

C58H67O31

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(O)c1O

Aglycone:

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

• CNP0456074

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

AD45274

Formula: C16H14O7

Smiles:

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

HBA:	7	RingCount:	3
HBD:	5	FractionCSP3:	0.12
AlogP:	2.55	Num_rotatable_bonds:	2
MolWt:	318.28	Num_heavy_atoms:	23
TPSA:	119.61	NumAromaticRings:	2