Molecule ID: 86583362

IUPAC Name: [(2R)-2-[(6Z,9Z,12Z,15Z,18Z)-docosa-6,9,12,15,18-pentaenoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a phosphatidylcholine 40:5 in which the acyl groups at C-1 and C-2 are octadecanoyl and (6Z,9Z,12Z,15Z,18Z)-docosapentaenoyl respectively. It is a phosphatidylcholine 40:5 and a phosphatidylcholine (18:0/22:5). It derives from an octadecanoic acid.

SMILES: CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)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][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][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/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,25,27,31,33,46H,6-9,11,13-15,17,19-21,24,26,28-30,32,34-45H2,1-5H3/b12-10-,18-16-,23-22-,27-25-,33-31-/t46-/m1/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 14.1