Molecule ID: 52922330

IUPAC Name: [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are pentadecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a human metabolite. It derives from an arachidonic acid and a pentadecanoic acid.

SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)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][=Branch1][C][=O][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/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,28,30,41H,6-13,15,17-19,22,25-27,29,31-40H2,1-5H3/b16-14-,21-20-,24-23-,30-28-/t41-/m1/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 12.1