GD137961

Name:

6-(2-{[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-1,3-dihydroxypropyl)-5-acetamido-2-({2-[(6-{[2-(hexacos-17-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4-hydroxyoxane-2-carboxylic acid

Formula:

C78H139O29N3

Smiles:

CCCCCCCCC=CCCCCCCCCCCCCCCCC(O)=NC(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(CO)OC4(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O4)O3)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC

Aglycone:

CC(O)=NC1C(O)CC(OC(CO)C(O)C2OC(O)(C(=O)O)CC(O)C2N=C(C)O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCC=CCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)C=CCCCCCCCCCCCCC

Sugarmoiety:

OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0080232

AD44904

Formula: C22H36O17N2

Smiles:

CC(O)=NC1C(O)CC(OC(CO)C(O)C2OC(O)(C(=O)O)CC(O)C2N=C(C)O)(C(=O)O)OC1C(O)C(O)CO

HBA:	19	RingCount:	2
HBD:	12	FractionCSP3:	0.82
AlogP:	-5.02	Num_rotatable_bonds:	12
MolWt:	600.53	Num_heavy_atoms:	41
TPSA:	329.31	NumAromaticRings:	0

AD45381

Formula: C44H85O3N

Smiles:

CCCCCCCCC=CCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)C=CCCCCCCCCCCCCC

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.89
AlogP:	14.08	Num_rotatable_bonds:	39
MolWt:	676.17	Num_heavy_atoms:	48
TPSA:	73.05	NumAromaticRings:	0