Molecule ID: 135563695

IUPAC Name: [(2R)-3-hexadecoxy-2-(5-oxopentanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-oxobutyl respectively. It derives from a 5-oxopentanoic acid and a hexadecan-1-ol.

SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O

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

InChI: InChI=1S/C29H58NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h23,28H,5-22,24-27H2,1-4H3/t28-/m1/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 6.2