Molecule ID: 129626615

IUPAC Name: [(2R)-3-hexadecanoyloxy-2-(7-oxoheptanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 7-oxoheptanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an aldehyde. It derives from a 7-oxoheptanoic acid and a hexadecanoic acid.

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

InChI: InChI=1S/C31H60NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30(34)38-27-29(41-31(35)23-20-17-18-21-25-33)28-40-42(36,37)39-26-24-32(2,3)4/h25,29H,5-24,26-28H2,1-4H3/t29-/m1/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 6.8