Molecule ID: 102547

IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

Description: The molecule is a phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 and C-2 is stearoyl. It derives from an octadecanoic acid. It is a conjugate base of a 1,2-distearoylphosphatidylethanolaminium. It is a tautomer of a 1,2-distearoylphosphatidylethanolamine zwitterion.

SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

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][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: 12.4