GD140110

Name:

delphinidin 3-o-[2-o-(2-o-(trans-caffeoyl)-beta-d-glucopyranosyl)-6-o-(malonyl)-beta-d-galactopyranoside]-7-o-[6-o-(trans-caffeoyl)-beta-d-glucopyranoside]-3'-o-[beta-d-glucuronopyranoside]

Formula:

C60H65O37

Smiles:

O=C(O)CC(=O)OCC1OC(OC2=Cc3c(O)cc(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)cc3OC2c2cc(O)c(O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c2)C(OC2OC(C[OH2+])C(O)C(O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)CC(=O)O.O=C(O)C=Cc1ccc(O)c(O)c1.OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1

Sugarmoiety:

O=C(O)C1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(OC2OC(C[OH2+])C(O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0461831

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

AD04733

Formula: C4H6O4

Smiles:

COC(=O)CC(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.5
AlogP:	-0.37	Num_rotatable_bonds:	2
MolWt:	118.09	Num_heavy_atoms:	8
TPSA:	63.6	NumAromaticRings:	0

AD45104

Formula: C15H12O7

Smiles:

OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1

HBA:	7	RingCount:	3
HBD:	6	FractionCSP3:	0.07
AlogP:	2.25	Num_rotatable_bonds:	1
MolWt:	304.25	Num_heavy_atoms:	22
TPSA:	130.61	NumAromaticRings:	2