Molecule ID: 129626796

IUPAC Name: [(2R)-2-[(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a prostanoid and a lipid hydroperoxide. It derives from a prostaglandin G2.

SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]2C[C@H]1OO2)OO

SELFIES: [C][C][C][C][C][C@@H1][Branch2][Branch1][=Branch1][/C][=C][/C@@H1][C@@H1][Branch2][Ring2][Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C@H1][Ring2][Ring1][=N][O][O][Ring1][Branch1][O][O]

InChI: InChI=1S/C28H50NO11P/c1-5-6-9-12-22(38-32)15-16-25-24(26-19-27(25)40-39-26)13-10-7-8-11-14-28(31)37-23(20-30)21-36-41(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30H,5-6,8-9,11-14,17-21H2,1-4H3,(H-,32,33,34)/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: 2.2