Molecule ID: 146014750

IUPAC Name: 2-azaniumylethyl [(2R)-2-[(5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate

Description: The molecule is an oxidized phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-octadecanoyl-2-(15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine.

SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCCC

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][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][C][C][C][C]

InChI: InChI=1S/C43H78NO9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-24-21-18-15-16-19-22-25-29-33-40(45)32-28-6-4-2/h15-16,21-22,24-25,29,33,40-41,45H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t40?,41-/m1/s1

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: 11.5