GD119350

Name:

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

Formula:

C85H98O49

Smiles:

CC1OC(OCC2OC(OC3=C(c4cc(O)c(O)c(O)c4)[OH+]C4=CC(OC5OC(COC(=O)c6ccc(OC7OC(COC(=O)c8ccc(O)cc8)C(O)C(O)C7O)cc6)C(O)C(OC6OC(CO)C(O)C(OC7OC(COC(=O)c8ccc(OC9OC(COC(=O)c%10ccc(O)cc%10)C(O)C(O)C9O)cc8)C(O)C(O)C7O)C6O)C5O)=C[C](O)C4=C3)C(O)C(O)C2O)C(O)C(O)C1O

Aglycone:

COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(O)cc1.OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1

Sugarmoiety:

CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)C(O)OC(O)C2O)C(O)C(OC2OC(O)C(O)C(O)C2O)C1O

Other Identifiers

• CNP0065405

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

AD44981

Formula: C15H13O7

Smiles:

OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1

HBA:	7	RingCount:	3
HBD:	7	FractionCSP3:	0.07
AlogP:	1.76	Num_rotatable_bonds:	1
MolWt:	305.26	Num_heavy_atoms:	22
TPSA:	134.18	NumAromaticRings:	1