GD131350

Name:

2-[(2-{[2-({[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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:

C54H89O41N3

Smiles:

CC(O)=NC1C(O)CC(OCC2OC(OC3C(O)C(CO)OC(OC(C(O)CO)C(O)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)C2OC2OC(C)C(O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CO

Aglycone:

CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.COC1(C(=O)O)CC(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(O)C(O)C=O)C2O)OC(CO)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)OC1O

Other Identifiers

• CNP0316508

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

AD46866

Formula: C12H21O9N

Smiles:

COC1(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O1

HBA:	10	RingCount:	1
HBD:	6	FractionCSP3:	0.83
AlogP:	-2.38	Num_rotatable_bonds:	6
MolWt:	323.3	Num_heavy_atoms:	22
TPSA:	169.27	NumAromaticRings:	0