GD135015

Name:

Lipid A

Formula:

C64H119O21N2P

Smiles:

CCCCCCCCCCCC(=O)OC(CCCCCCC)CC(O)=NC1C(OP(=O)(O)O)OC(COC2OC(CO)C(O)C(O)C2N=C(O)CC(CCCCCCC)OC(=O)CC(O)CCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCC

Aglycone:

CCCCCCCC(O)CC(=O)O.CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(=N)O.CCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=N)O.O=P(O)(O)O

Sugarmoiety:

OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0353215

AD00019

Formula: H3O4P

Smiles:

O=P(O)(O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.93	Num_rotatable_bonds:	0
MolWt:	97.99	Num_heavy_atoms:	5
TPSA:	77.76	NumAromaticRings:	0

AD24708

Formula: C10H20O3

Smiles:

CCCCCCCC(O)CC(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.9
AlogP:	2.18	Num_rotatable_bonds:	8
MolWt:	188.27	Num_heavy_atoms:	13
TPSA:	57.53	NumAromaticRings:	0

AD54614

Formula: C20H39O4N

Smiles:

CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(=N)O

HBA:	5	RingCount:	0
HBD:	3	FractionCSP3:	0.9
AlogP:	5.3	Num_rotatable_bonds:	17
MolWt:	357.54	Num_heavy_atoms:	25
TPSA:	90.61	NumAromaticRings:	0

AD54615

Formula: C22H43O3N

Smiles:

CCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=N)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.91
AlogP:	7.1	Num_rotatable_bonds:	19
MolWt:	369.59	Num_heavy_atoms:	26
TPSA:	70.38	NumAromaticRings:	0