Molecule ID: 11803170

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

Description: The molecule is a phosphatidylcholine O-34:0 in which the alkyl and acyl groups at positions 1 and 2 are hexadecyl and octadecanoyl respectively. It is a phosphatidylcholine O-34:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.

SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)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][Branch2][Ring1][Ring1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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/C42H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1

Molecular Properties:
- Polar Surface Area: 94.1 Ų
- LogP: 14.9