Molecule ID: 46931122

IUPAC Name: 2-[[(2R)-2,3-di((114C)hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

Description: The molecule is a (14)C-modified compound that is the 1,2-di-O-palmitoyl-derivative of sn-glycero-3-phosphocholine where both palmitoyl groups have (14)C labels at the C-1 position. It has a role as an epitope. It is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) and a (14)C-modified compound.

SMILES: CCCCCCCCCCCCCCC[14C](=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][14C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][14C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1/i39+2,40+2

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 13.5