Molecule ID: 53481771

IUPAC Name: [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a phosphatidylcholine O-42:3 in which teh alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine O-42:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gamma-linolenic acid.

SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCCCCCC)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][=Branch1][C][=O][O][C@H1][Branch2][Ring1][O][C][O][C][C][C][C][C][C][C][C][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/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h15,17,21,29,33,35,49H,6-14,16,18-20,22-28,30-32,34,36-48H2,1-5H3/b17-15-,29-21-,35-33-/t49-/m1/s1

Molecular Properties:
- Polar Surface Area: 94.1 Ų
- LogP: 17.0