GD154787

Name:

1-[methoxy(oxo)methane]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl

Formula:

C62H72O38

Smiles:

O=C(O)CC(=O)OCC1OC(OC2=C(c3ccc(O)c(OC4OC(COC(=O)c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)C(O)C(O)C4O)c3)[OH+]C3=CC(OC4OC(COC(=O)c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)C(O)C(O)C4O)=C[C](O)C3=C2)C(O)C(O)C1O

Aglycone:

COC(=O)CC(=O)O.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(O)cc1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0221500

AD00517

Formula: C8H8O3

Smiles:

COC(=O)c1ccc(O)cc1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.12
AlogP:	1.18	Num_rotatable_bonds:	1
MolWt:	152.15	Num_heavy_atoms:	11
TPSA:	46.53	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

AD45227

Formula: C15H13O6

Smiles:

OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1

HBA:	6	RingCount:	3
HBD:	6	FractionCSP3:	0.07
AlogP:	2.06	Num_rotatable_bonds:	1
MolWt:	289.26	Num_heavy_atoms:	21
TPSA:	113.95	NumAromaticRings:	1