Molecule ID: 52923862

IUPAC Name: [(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a phosphatidylcholine O-42:4 in which the alkyl and acyl group specified at positions 1 and 2 are icosyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It is a phosphatidylcholine O-42:4, a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a PC(O-20:0/22:4). It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.

SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)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][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][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/C50H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26-27,31,33,49H,6-13,15,17-19,21,23-25,28-30,32,34-48H2,1-5H3/b16-14-,22-20-,27-26-,33-31-/t49-/m1/s1

Molecular Properties:
- Polar Surface Area: 94.1 Ų
- LogP: 16.3