Molecule ID: 24778531

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

Description: The molecule is a phosphatidylcholine 28:1 in which the acyl groups specified at positions 1 and 2 are decanoyl and (9Z-octadecenoyl respectively. It is a phosphatidylcholine 28:1 and a decanoate ester. It derives from an oleic acid.

SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)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][Branch1][S][C][O][C][=Branch1][C][=O][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/C36H70NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-13-11-9-7-2/h17-18,34H,6-16,19-33H2,1-5H3/b18-17-/t34-/m1/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 10.4