GD131028

Name:

2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-3-acetamido-6-({[5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-5-hydroxyoxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Formula:

C53H89O39N3

Smiles:

CC(O)=NC1C(O)CC(OCC2OC(OC3C(O)C(CO)OC(OC(C(O)CO)C(OC4OC(C)C(O)C(O)C4O)C(O)C=O)C3O)C(N=C(C)O)C(OC3OC(CO)C(O)C(OC4(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O4)C3O)C2O)OC1C(O)C(O)CO

Aglycone:

CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.COC1CC(O)C(N=C(C)O)C(C(O)C(O)CO)O1

Sugarmoiety:

CC(O)=NC1C(OC2C(O)C(CO)OC(OC(C(O)CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C=O)C2O)OC(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

Other Identifiers

• CNP0275377

AD44972

Formula: C11H19O9N

Smiles:

CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO

HBA:	10	RingCount:	1
HBD:	7	FractionCSP3:	0.82
AlogP:	-3.03	Num_rotatable_bonds:	5
MolWt:	309.27	Num_heavy_atoms:	21
TPSA:	180.27	NumAromaticRings:	0

AD53098

Formula: C11H21O7N

Smiles:

COC1CC(O)C(N=C(C)O)C(C(O)C(O)CO)O1

HBA:	8	RingCount:	1
HBD:	5	FractionCSP3:	0.91
AlogP:	-1.83	Num_rotatable_bonds:	5
MolWt:	279.29	Num_heavy_atoms:	19
TPSA:	131.97	NumAromaticRings:	0