Molecule ID: 46931123

IUPAC Name: 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-(114C)octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

Description: The molecule is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine where the 1-O-acyl group is specified as palmitoyl and the linoleoyl group has (14)C labels at the C-1 position. It has a role as an epitope. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine and a (14)C-modified compound.

SMILES: CCCCC/C=C\C/C=C\CCCCCCC[14C](=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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][14C][=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][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]

InChI: InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14-,21-20-/t40-/m1/s1/i42+2

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 13.0