GD143101

Name:

N-{6-[(acetyloxy)methyl]-2-[(6-{[6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-[(sulfooxy)methyl]oxan-3-yl}oxy)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxyoxan-3-yl}hexadeca-2,9-dienimidic acid

Formula:

C48H80O25N4S

Smiles:

CCCCCCC=CCCCCCC=CC(O)=NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(COS(=O)(=O)O)OC(O)C(N=C(C)O)C4O)C(N=C(C)O)C3O)C(N=C(C)O)C2O)OC(COC(C)=O)C(O)C1O

Aglycone:

CCCCCCC=CCCCCCC=CC(=N)O.COC(C)=O.COS(=O)(=O)O

Sugarmoiety:

CC(O)=NC1C(O)OC(O)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(O)C(O)C(O)C4O)C(O)C3N=C(C)O)C(O)C2N=C(C)O)C1O

Other Identifiers

• CNP0335324

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

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

AD50132

Formula: C16H29ON

Smiles:

CCCCCCC=CCCCCCC=CC(=N)O

HBA:	2	RingCount:	0
HBD:	2	FractionCSP3:	0.69
AlogP:	5.55	Num_rotatable_bonds:	12
MolWt:	251.41	Num_heavy_atoms:	18
TPSA:	44.08	NumAromaticRings:	0