GD125331

Name:

[2-({6-[(2-{[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-6-[(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl)oxy]-5-acetamido-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

Formula:

C48H83O41N3S2

Smiles:

CC(O)=NC(CO)C(OC1OC(COC2OC(CO)C(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O)C(O)C2N=C(C)O)C(O)C(OC2OC(COC3OC(CO)C(O)C(OS(=O)(=O)O)C3O)C(O)C(OC3OC(C)C(O)C(O)C3O)C2N=C(C)O)C1O)C(O)C(O)CO

Aglycone:

CC(O)=NCCO.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

CC(O)=NC1C(OCC2OC(OC(O)C(O)C(O)CO)C(O)C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(C)C(O)C(O)C4O)C3N=C(C)O)C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O

Other Identifiers

• CNP0136642

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD45321

Formula: C4H9O2N

Smiles:

CC(O)=NCCO

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.75
AlogP:	-0.04	Num_rotatable_bonds:	2
MolWt:	103.12	Num_heavy_atoms:	7
TPSA:	52.82	NumAromaticRings:	0