Glycoside
...
GD146622

Name:
Lipid I

Formula:
C86H143O21N7P2

Smiles:
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)OC1OC(CO)C(O)C(OC(C)C(O)=NC(C)C(O)=NC(CCC(O)=NC(CCCCN)C(O)=NC(C)C(O)=NC(C)C(=O)O)C(=O)O)C1N=C(C)O

Aglycone:
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O.CC(O)C(O)=NC(C)C(O)=NC(CCC(O)=NC(CCCCN)C(O)=NC(C)C(O)=NC(C)C(=O)O)C(=O)O

Sugarmoiety:
CC(O)=NC1C(O)OC(CO)C(O)C1O

Other Identifiers

Properties
HBA: 28 RingCount: 1
HBD: 14 FractionCSP3: 0.65
AlogP: 19.43 Num_rotatable_bonds: 59
MolWt: 1673.07 Num_heavy_atoms: 116
TPSA: 457.37 NumAromaticRings: 0

Unique Aglycone
AD24454
Formula: C55H92O7P2

Smiles:
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O
HBA: 7 RingCount: 0
HBD: 3 FractionCSP3: 0.6
AlogP: 18.44 Num_rotatable_bonds: 35
MolWt: 927.28 Num_heavy_atoms: 64
TPSA: 113.29 NumAromaticRings: 0
AD56443
Formula: C23H40O10N6

Smiles:
CC(O)C(O)=NC(C)C(O)=NC(CCC(O)=NC(CCCCN)C(O)=NC(C)C(O)=NC(C)C(=O)O)C(=O)O
HBA: 16 RingCount: 0
HBD: 10 FractionCSP3: 0.7
AlogP: 1.13 Num_rotatable_bonds: 18
MolWt: 560.61 Num_heavy_atoms: 39
TPSA: 283.8 NumAromaticRings: 0

Sugarmoiety
SD04405

CC(O)=NC1C(O)OC(CO)C(O)C1O