Molecule ID: 52925008

IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

Description: The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as eicosyl and linolenyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.

SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]

InChI: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,42H,3-11,13,15-17,19-21,23-41,44H2,1-2H3,(H,46,47)/b14-12-,22-18-/t42-/m1/s1

Molecular Properties:
- Polar Surface Area: 117.0 Ų
- LogP: 12.3