Molecule ID: 91666395

IUPAC Name: [(2R)-2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate

Description: The molecule is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It derives from an oleic acid and an icosanoic acid. It is a conjugate acid of a N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).

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

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][Branch1][C][O][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][C][C][C][C]

InChI: InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,41,45H,3-17,19-20,22-40H2,1-2H3,(H,44,46)(H,48,49)/b21-18-/t41-/m1/s1

Molecular Properties:
- Polar Surface Area: 131.0 Ų
- LogP: 14.5