Molecule ID: 90657394

IUPAC Name: 2-azaniumylethyl [(2R)-2-hexadecanoyloxy-3-hydroxypropyl] phosphate

Description: The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 16:0. It is a tautomer of a 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine.

SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN

SELFIES: [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][O][C][C][N]

InChI: InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: 4.6