Molecule ID: 16078994

IUPAC Name: [(2S)-3-dihydroxyphosphinothioyloxy-2-methoxypropyl] (Z)-octadec-9-enoate

Description: The molecule is a glycerophospholipid obtained by formal condensation of the carboxy group of oleic acid with the primary hydroxy group of (2S)-2-methylglycero-3-phosphothionate. It has a role as a lysophosphatidic acid receptor 3 agonist. It is an organic thiophosphate, a glycerophospholipid and an ether lipid. It derives from an oleic acid.

SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC

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

InChI: InChI=1S/C22H43O6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(23)27-19-21(26-2)20-28-29(24,25)30/h10-11,21H,3-9,12-20H2,1-2H3,(H2,24,25,30)/b11-10-/t21-/m0/s1

Molecular Properties:
- Polar Surface Area: 117.0 Ų
- LogP: 7.5