GD151988

Name:

2-{[4-(acetyloxy)-6-({2-[(2-{[2-({2-[2-(acetyloxy)-1-hydroxyethyl]-6-[(2-{[2-(2-carboxy-1,2-dihydroxyethyl)-5,6-dihydroxyoxan-3-yl]oxy}-6-(1,2-dihydroxyethyl)-3,5-dihydroxyoxan-4-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-[(1-carboxyethyl)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-3-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3-acetamido-5-hydroxy-6-methyloxan-4-yl}oxy)-5-acetamido-2-methyloxan-3-yl]oxy}-6-(1-acetamido-2-hydroxypropyl)-5-ethanimidamido-4-hydroxyoxane-2-carboxylic acid

Formula:

C86H139O58N7

Smiles:

CC(=N)NC1C(O)CC(OC2C(C)OC(OC3C(O)C(C)OC(OC4C(O)C(CO)OC(OC5C(NC(C)C(=O)O)C(OC6C(O)C(OC7C(O)C(OC8CC(O)C(O)OC8C(O)C(O)C(=O)O)OC(C(O)CO)C7O)OC(C(O)COC(C)=O)C6O)OC(CO)C5OC5OC(COC(C)=O)C(O)C(O)C5O)C4OC4OC(CO)C(O)C(O)C4N=C(C)O)C3N=C(C)O)C(N=C(C)O)C2OC(C)=O)(C(=O)O)OC1C(N=C(C)O)C(C)O

Aglycone:

CC(=N)NC1C(O)CC(O)(C(=O)O)OC1C(N=C(C)O)C(C)O.CC(=O)OCCO.CC(N)C(=O)O.COC(C)=O.O=C(O)C(O)CO

Sugarmoiety:

CC(=O)OC1C(O)C(C)OC(OC2C(O)C(C)OC(OC3C(O)C(CO)OC(OC4C(O)C(OC5C(O)C(O)OC(OC6C(O)C(OC7CC(O)C(O)OC7O)OC(C(O)CO)C6O)C5O)OC(CO)C4OC4OC(O)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3N=C(C)O)C2N=C(C)O)C1N=C(C)O

Other Identifiers

• CNP0029654

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD22756

Formula: C3H7O2N

Smiles:

CC(N)C(=O)O

HBA:	3	RingCount:	0
HBD:	3	FractionCSP3:	0.67
AlogP:	-0.58	Num_rotatable_bonds:	1
MolWt:	89.09	Num_heavy_atoms:	6
TPSA:	63.32	NumAromaticRings:	0

AD23734

Formula: C3H6O4

Smiles:

O=C(O)C(O)CO

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.67
AlogP:	-1.58	Num_rotatable_bonds:	2
MolWt:	106.08	Num_heavy_atoms:	7
TPSA:	77.76	NumAromaticRings:	0

AD57701

Formula: C4H8O3

Smiles:

CC(=O)OCCO

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	0.75
AlogP:	-0.46	Num_rotatable_bonds:	2
MolWt:	104.11	Num_heavy_atoms:	7
TPSA:	46.53	NumAromaticRings:	0

AD60330

Formula: C13H23O7N3

Smiles:

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

HBA:	10	RingCount:	1
HBD:	7	FractionCSP3:	0.77
AlogP:	-1.41	Num_rotatable_bonds:	5
MolWt:	333.34	Num_heavy_atoms:	23
TPSA:	175.69	NumAromaticRings:	0