Molecule ID: 129626760

IUPAC Name: [(2R)-2-heptanoyloxy-3-hexanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as heptanoyl. It is a phosphatidylcholine 13:0 and a 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine. It derives from a heptanoic acid and a hexanoic acid.

SMILES: CCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

SELFIES: [C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][O][C][=Branch1][C][=O][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/C21H42NO8P/c1-6-8-10-12-14-21(24)30-19(17-27-20(23)13-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 3.2