Molecule ID: 24779491

IUPAC Name: [(2R)-3-hydroxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a lysophosphatidylcholine 18:0 in which the acyl group is specified as stearoyl (octadecanoyl) and is located at position 2. It has a role as a human metabolite. It derives from an octadecanoic acid.

SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]

InChI: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 6.6