Molecule ID: 11125520

IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.

SMILES: CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h34,37,41H,6-33,35-36,38-40H2,1-5H3/b37-34-/t41-/m1/s1

Molecular Properties:
- Polar Surface Area: 94.1 Ų
- LogP: 15.1