Molecule ID: 24779063

IUPAC Name: [(2R)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a phosphatidylcholine 40:2 in which the acyl group specified at positions 1 and 2 is (11Z)-eicosenoyl respectively. It derives from an (11Z)-icos-11-enoic acid.

SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC

SELFIES: [C][C][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][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]

InChI: InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,46H,6-19,24-45H2,1-5H3/b22-20-,23-21-/t46-/m1/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 15.9