Molecule ID: 122391292

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

Description: The molecule is a hydroperoxy fatty acid that is (10E,12Z,14E)-octadecatrienoic acid carrying two hydroperoxy substituents at positions 9 and 16 (the 9S,16S-diastereomer). It is a hydroperoxy fatty acid, a lipid hydroperoxide, a long-chain fatty acid, an octadecanoid and a trienoic fatty acid. It is a conjugate acid of a (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoate.

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][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)/b7-6-,12-8+,14-10+/t16-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 3.7