GD144086

Name:

2-[(2-carboxy-6-{[2-carboxy-6-({2-[({5-[(5-{[2-carboxy-8-({2-carboxy-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl}oxy)-7-hydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)methyl]-4,5,6-trihydroxyoxan-3-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Formula:

C54H78O47

Smiles:

CC1(C(=O)O)OCC2OC(OC3C(O)C(OC4C(CO)OC(OC5C(CO)OC(OCC6OC(O)C(O)C(O)C6OC6OC(C(=O)O)C(OC7OC(C(=O)O)C(OC8OC(C(=O)O)=CC(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)OC4COC(C)(C(=O)O)OC43)C(O)C(O)C2O1

Aglycone:

CC1(C(=O)O)OCC2OC(OC3C(O)C(O)OC4COC(C)(C(=O)O)OC43)C(O)C(O)C2O1.O=C(O)C1=CC(O)C(O)C(O)O1

Sugarmoiety:

O=C(O)C1OC(OC2C(C(=O)O)OC(OC3C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0208543

AD03451

Formula: C6H8O6

Smiles:

O=C(O)C1=CC(O)C(O)C(O)O1

HBA:	6	RingCount:	1
HBD:	4	FractionCSP3:	0.5
AlogP:	-1.97	Num_rotatable_bonds:	1
MolWt:	176.12	Num_heavy_atoms:	12
TPSA:	107.22	NumAromaticRings:	0

AD57922

Formula: C18H26O15

Smiles:

CC1(C(=O)O)OCC2OC(OC3C(O)C(O)OC4COC(C)(C(=O)O)OC43)C(O)C(O)C2O1

HBA:	15	RingCount:	4
HBD:	6	FractionCSP3:	0.89
AlogP:	-3.67	Num_rotatable_bonds:	4
MolWt:	482.39	Num_heavy_atoms:	33
TPSA:	220.13	NumAromaticRings:	0