Molecule ID: 86289475

IUPAC Name: 9-[(2R)-1-hexadecanoyloxy-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropan-2-yl]oxy-9-oxononanoate

Description: The molecule is an anionic phospholipid that is the conjugate base of 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an anionic phospholipid. It is a conjugate base of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine.

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)[O-]

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/p-1/t30-/m1/s1

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 8.5