GD129205

Name:

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

Formula:

C66H74O35

Smiles:

CC1OC(OCC2OC(OC3=Cc4c(O)cc(OC5OC(COC(=O)c6ccc(OC7OC(COC(=O)c8ccc(OC9OC(COC(=O)c%10ccc(O)cc%10)C(O)C(O)C9O)cc8)C(O)C(O)C7O)cc6)C(O)C(O)C5O)cc4[OH+]C3=C3C=C[C](O)C=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.OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=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.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0039577

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

AD45378

Formula: C15H13O5

Smiles:

OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1

HBA:	5	RingCount:	3
HBD:	5	FractionCSP3:	0.07
AlogP:	1.99	Num_rotatable_bonds:	0
MolWt:	273.26	Num_heavy_atoms:	20
TPSA:	93.72	NumAromaticRings:	1