Molecule ID: 86289464

IUPAC Name: [(2R)-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

Description: The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and a hexadecanoic acid. It is a conjugate acid of a N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).

SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]

InChI: InChI=1S/C57H108NO9P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(60)64-52-54(67-57(61)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-66-68(62,63)65-51-50-58-55(59)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,54H,4-24,29-53H2,1-3H3,(H,58,59)(H,62,63)/b27-25-,28-26-/t54-/m1/s1

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: 20.4