Molecule ID: 5280730

IUPAC Name: (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid

Description: The molecule is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,14Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 13S. It has a role as a Brassica napus metabolite. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid. It is a conjugate acid of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate.

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

SELFIES: [C][C][C][/C][=C][\C@@H1][Branch1][P][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]

InChI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/b9-7-,14-11-,15-12+/t17-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 5.1