GD118885

Name:

(6''-o-(pelargonidin 3-o-[2''-o-(beta-d-xylopyranosyl)-beta-d-galactopyranosyl]))((4-o-(beta-d-glucopyranosyl-trans-caffeoyl)-o-tartaryl)malonate

Formula:

C48H53O30

Smiles:

O=C(C=Cc1ccc(OC2OC(C[OH2+])C(O)C(O)C2O)c(O)c1)OC(C(=O)O)C(OC(=O)CC(=O)OCC1OC(OC2=Cc3c(O)cc(O)cc3OC2c2ccc(O)cc2)C(OC2OCC(O)C(O)C2O)C(O)C1O)C(=O)O

Aglycone:

COC(=O)CC=O.O=CC=Cc1ccc(O)c(O)c1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1

Sugarmoiety:

O=C(O)OC(OO)C(=O)O.OC1OC(C[OH2+])C(O)C(O)C1O.OOCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0441552

AD03296

Formula: C9H8O3

Smiles:

O=CC=Cc1ccc(O)c(O)c1

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	1.31	Num_rotatable_bonds:	2
MolWt:	164.16	Num_heavy_atoms:	12
TPSA:	57.53	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

AD47573

Formula: C4H6O3

Smiles:

COC(=O)CC=O

HBA:	3	RingCount:	0
HBD:	0	FractionCSP3:	0.5
AlogP:	-0.25	Num_rotatable_bonds:	2
MolWt:	102.09	Num_heavy_atoms:	7
TPSA:	43.37	NumAromaticRings:	0