Glycoside
...
GD012247

Name:
PHOSPHONATE ANALOGUE OF LIPID A

Formula:
C68H129O19N2P

Smiles:
CCCCCCCCCCCC(O)CC(=O)N[C@@H]1C(OCC2OC(P(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)[C@H]2O)OC(CO)[C@H](O)C1OC(=O)CC(O)CCCCCCCCCCC

Aglycone:
CCCCCCCCCCCC(O)CC(=O)NC1C(OC(=O)CC(O)CCCCCCCCCCC)C(O)C(CO)OC1P(=O)(O)O.CCCCCCCCCCCC(O)CC(=O)O.CCCCCCCCCCCC(O)CC(N)=O

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 21 RingCount: 2
HBD: 11 FractionCSP3: 0.94
AlogP: 10.83 Num_rotatable_bonds: 57
MolWt: 1309.75 Num_heavy_atoms: 90
TPSA: 337.63 NumAromaticRings: 0

Unique Aglycone
AD00507
Formula: C14H28O3

Smiles:
CCCCCCCCCCCC(O)CC(=O)O
HBA: 3 RingCount: 0
HBD: 2 FractionCSP3: 0.93
AlogP: 3.74 Num_rotatable_bonds: 12
MolWt: 244.37 Num_heavy_atoms: 17
TPSA: 57.53 NumAromaticRings: 0
AD00508
Formula: C14H29O2N

Smiles:
CCCCCCCCCCCC(O)CC(N)=O
HBA: 3 RingCount: 0
HBD: 3 FractionCSP3: 0.93
AlogP: 3.14 Num_rotatable_bonds: 12
MolWt: 243.39 Num_heavy_atoms: 17
TPSA: 63.32 NumAromaticRings: 0
AD09249
Formula: C34H66O11NP

Smiles:
CCCCCCCCCCCC(O)CC(=O)NC1C(OC(=O)CC(O)CCCCCCCCCCC)C(O)C(CO)OC1P(=O)(O)O
HBA: 12 RingCount: 1
HBD: 7 FractionCSP3: 0.94
AlogP: 4.98 Num_rotatable_bonds: 28
MolWt: 695.87 Num_heavy_atoms: 47
TPSA: 203.08 NumAromaticRings: 0

Sugarmoiety
SD00003

OCC1OC(O)C(O)C(O)C1O