Molecule ID: 129626776

IUPAC Name: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-[[(Z)-octadec-9-enoyl]amino]ethyl phosphate

Description: The molecule is an N-oleoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a margarate and an oleate. It is a conjugate base of a N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.

SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][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]

InChI: InChI=1S/C57H110NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-55(59)58-50-51-65-68(62,63)66-53-54(67-57(61)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)52-64-56(60)48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3,(H,58,59)(H,62,63)/p-1/b28-25-/t54-/m1/s1

Molecular Properties:
- Polar Surface Area: 140.0 Ų
- LogP: 21.3