Molecule ID: 9547009

IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-7-enoate

Description: The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 7Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.

SMILES: CCCCCCCCCC/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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][=Branch1][C][=O][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/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,37H,3-19,21,23-36,40H2,1-2H3,(H,43,44)/b22-20-/t37-/m1/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: 10.4