Molecule ID: 91666390

IUPAC Name: 2-(hexadecanoylamino)ethyl [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate

Description: The molecule is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl (hexadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-palmitoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.

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

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-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)46-35-37(41)36-48-49(44,45)47-34-33-40-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37,41H,3-16,19-36H2,1-2H3,(H,40,42)(H,44,45)/p-1/b18-17-/t37-/m1/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: 12.3