Molecule ID: 24779298

IUPAC Name: [(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a phosphatidylcholine O-36:1 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (9Z)-eicosenoyl respectively. It is a phosphatidylcholine O-36:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gadoleic acid.

SMILES: CCCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

SELFIES: [C][C][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][Ring1][C][O][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-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]

InChI: InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h23-24,43H,6-22,25-42H2,1-5H3/b24-23-/t43-/m1/s1

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