Molecule ID: 18631366

IUPAC Name: [(2R)-2-butanoyloxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and butanoyl respectively. It derives from a hexadecanoic acid and a butyric acid.

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

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][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]

InChI: InChI=1S/C28H56NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30)34-24-26(37-28(31)20-7-2)25-36-38(32,33)35-23-22-29(3,4)5/h26H,6-25H2,1-5H3/t26-/m1/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 7.0