GD128456

Name:

heavenly blue anthocyanin

Formula:

C79H93O45

Smiles:

COc1cc(C2Oc3cc(O)cc(OC4OC(C[OH2+])C(O)C(O)C4O)c3C=C2OC2OC(COC(=O)C=Cc3ccc(OC4OC(CO)C(O)C(O)C4OC(=O)C=Cc4ccc(O)c(OC5OC(CO)C(O)C(O)C5O)c4)c(O)c3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC(=O)C=Cc2ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c2)ccc1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)ccc1O.O=C(O)C=Cc1ccc(O)c(O)c1.O=C(O)C=Cc1ccc(O)c(O)c1

Sugarmoiety:

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

Other Identifiers

• CNP0450839

AD00127

Formula: C9H8O4

Smiles:

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

HBA:	4	RingCount:	1
HBD:	3	FractionCSP3:	0.0
AlogP:	1.2	Num_rotatable_bonds:	2
MolWt:	180.16	Num_heavy_atoms:	13
TPSA:	77.76	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

AD45387

Formula: C16H14O6

Smiles:

COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)ccc1O

HBA:	6	RingCount:	3
HBD:	4	FractionCSP3:	0.12
AlogP:	2.84	Num_rotatable_bonds:	2
MolWt:	302.28	Num_heavy_atoms:	22
TPSA:	99.38	NumAromaticRings:	2