GD136803

Name:

2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-({4,5-dihydroxy-6-[(3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl)oxy]-2-(hydroxymethyl)oxan-3-yl}oxy)-5-hydroxy-2-(hydroxymethyl)oxan-4-yl)oxy]-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Formula:

C64H114O26N2

Smiles:

CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3CC(C)=O)C(OC3(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)N=C(O)CCCCCCCCCCCCC

Aglycone:

CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCCCCCCCCCC

Sugarmoiety:

CC(=O)CC1C(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)OC(CO)C(O)C1O

Other Identifiers

• CNP0055116

AD44972

Formula: C11H19O9N

Smiles:

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

HBA:	10	RingCount:	1
HBD:	7	FractionCSP3:	0.82
AlogP:	-3.03	Num_rotatable_bonds:	5
MolWt:	309.27	Num_heavy_atoms:	21
TPSA:	180.27	NumAromaticRings:	0

AD46067

Formula: C32H63O3N

Smiles:

CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCCCCCCCCCC

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.91
AlogP:	9.62	Num_rotatable_bonds:	28
MolWt:	509.86	Num_heavy_atoms:	36
TPSA:	73.05	NumAromaticRings:	0