Molecule ID: 122391234

IUPAC Name: [(2R)-3-hexadecanoyloxy-2-[8-(3-octyloxiran-2-yl)octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and 9,10-epoxyoctadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a 9,10-epoxyoctadecanoic acid.

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC1OC1CCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][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][O][C][Ring1][Ring1][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C42H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-21-23-27-31-40-39(52-40)30-26-22-13-11-9-7-2/h38-40H,6-37H2,1-5H3/t38-,39?,40?/m1/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 12.5