Molecule ID: 122391293

IUPAC Name: (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate

Description: The molecule is an octadecanoid anion that is the conjugate base of (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, an octadecanoid anion, a polyunsaturated fatty acid anion and a lipid hydroperoxide. It is a conjugate base of a (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid.

SMILES: CC[C@@H](/C=C/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])OO)OO

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

InChI: InChI=1S/C18H30O6/c1-2-16(23-21)12-8-6-7-10-14-17(24-22)13-9-4-3-5-11-15-18(19)20/h6-8,10,12,14,16-17,21-22H,2-5,9,11,13,15H2,1H3,(H,19,20)/p-1/b7-6-,12-8+,14-10+/t16-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 4.4