GD130867

Name:

[(6-{[5-acetamido-6-({5-acetamido-4-[(4-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)oxan-2-yl]oxy}-6-({[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl)oxy]-2,3,6-trihydroxyhexyl}oxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid

Formula:

C56H96O47N4S2

Smiles:

CC(O)=NC(CO)C(OC1OC(COC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2N=C(C)O)C(O)C(OC2OC(CO)C(O)C(OC3OC(COS(=O)(=O)O)C(O)C(O)C3O)C2N=C(C)O)C1O)C(O)C(O)COC1OC(CO)C(OC2OC(COS(=O)(=O)O)C(O)C(O)C2O)C(O)C1N=C(C)O

Aglycone:

CC(O)=NCCO.COS(=O)(=O)O.COS(=O)(=O)O

Sugarmoiety:

CC(O)=NC1C(OCC(O)C(O)C(O)OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3N=C(C)O)C(O)C(OC3OC(CO)C(O)C(OC4OC(O)C(O)C(O)C4O)C3N=C(C)O)C2O)OC(CO)C(OC2OC(O)C(O)C(O)C2O)C1O

Other Identifiers

• CNP0029442

AD00053

Formula: CH4O4S

Smiles:

COS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.56	Num_rotatable_bonds:	1
MolWt:	112.11	Num_heavy_atoms:	6
TPSA:	63.6	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