Molecule ID: 53480469

IUPAC Name: [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a lysophosphatidylcholine 20:4 in which the the acyl group at position 1 is specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.

SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](O)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][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][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/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h6-7,9-10,12-13,15-16,27,30H,5,8,11,14,17-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-/t27-/m1/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 4.7