Molecule ID: 52923796

IUPAC Name: [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a phosphatidylcholine O-38:2 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-38:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.

SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)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][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][C][C][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/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,45H,6-13,15,17-19,21,23-44H2,1-5H3/b16-14-,22-20-/t45-/m1/s1

Molecular Properties:
- Polar Surface Area: 94.1 Ų
- LogP: 15.5