GD039533

Name:

lipopolysaccharide fragment

Formula:

C95H182O25N2P2

Smiles:

CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](COC)O[C@H](OC[C@H](CO)O[C@@H](OP(=O)(O)O)[C@H](COC(=O)C[C@@H](O)CCCCCCCCCCC)NC(=O)C[C@@H](O)CCCCCCCCCCC)[C@@H]1NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

Aglycone:

CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(N)=O.CCCCCCCCCCCC(O)CC(=O)NC(COC(=O)CC(O)CCCCCCCCCCC)C(OC(CO)CO)OP(=O)(O)O.CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O.O=P(O)(O)O

Sugarmoiety:

COCC1OC(O)C(O)C(O)C1O

Other Identifiers

• L0W

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

AD00506

Formula: C26H51O3N

Smiles:

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

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.92
AlogP:	7.62	Num_rotatable_bonds:	23
MolWt:	425.7	Num_heavy_atoms:	30
TPSA:	69.39	NumAromaticRings:	0

AD00509

Formula: C28H54O4

Smiles:

CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.93
AlogP:	8.99	Num_rotatable_bonds:	25
MolWt:	454.74	Num_heavy_atoms:	32
TPSA:	63.6	NumAromaticRings:	0

AD24440

Formula: C34H68O12NP

Smiles:

CCCCCCCCCCCC(O)CC(=O)NC(COC(=O)CC(O)CCCCCCCCCCC)C(OC(CO)CO)OP(=O)(O)O

HBA:	13	RingCount:	0
HBD:	7	FractionCSP3:	0.94
AlogP:	5.16	Num_rotatable_bonds:	34
MolWt:	713.89	Num_heavy_atoms:	48
TPSA:	212.31	NumAromaticRings:	0