GD140390

Name:

cyanidin 3-o-[2-o-(2-o-(e-sinapoyl)-beta-d-xylopyranosyl)-6-o-(4-o-(beta-+

Formula:

C58H67O31

Smiles:

COc1cc(C=CC(=O)OC2C(OC3C(OC4=C(c5ccc(O)c(O)c5)OC5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)OC(COC(=O)C=Cc4ccc(OC5OC(C[OH2+])C(O)C(O)C5O)cc4)C(O)C3O)OCC(O)C2O)cc(OC)c1O

Aglycone:

COC(=O)C=Cc1ccc(O)cc1.COc1cc(C=CC(=O)O)cc(OC)c1O.OC1=CC2OC(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1

Sugarmoiety:

OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1O.OC1OC(C[OH2+])C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0462091

AD00020

Formula: C10H10O3

Smiles:

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

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.1
AlogP:	1.58	Num_rotatable_bonds:	2
MolWt:	178.19	Num_heavy_atoms:	13
TPSA:	46.53	NumAromaticRings:	1

AD03983

Formula: C11H12O5

Smiles:

COc1cc(C=CC(=O)O)cc(OC)c1O

HBA:	5	RingCount:	1
HBD:	2	FractionCSP3:	0.18
AlogP:	1.51	Num_rotatable_bonds:	4
MolWt:	224.21	Num_heavy_atoms:	16
TPSA:	75.99	NumAromaticRings:	1

AD44954

Formula: C15H12O6

Smiles:

OC1=CC2OC(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1

HBA:	6	RingCount:	3
HBD:	5	FractionCSP3:	0.07
AlogP:	2.55	Num_rotatable_bonds:	1
MolWt:	288.25	Num_heavy_atoms:	21
TPSA:	110.38	NumAromaticRings:	1