GD130753

Name:

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

Formula:

C48H83O41N3S2

Smiles:

CC(O)=NC(CO)C(OC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C(O)COC1OC(CO)C(OC2OC(COS(=O)(=O)O)C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C3N=C(C)O)C2O)C(O)C1N=C(C)O

Aglycone:

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

Sugarmoiety:

CC(O)=NC1C(OCC(O)C(O)C(O)OC2OC(CO)C(O)OC2O)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C3N=C(C)O)C2O)C1O

Other Identifiers

• CNP0269438

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

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