Molecule ID: 123132020

IUPAC Name: (9Z,11S,12Z,15Z)-11-hydroperoxyoctadeca-9,12,15-trienoate

Description: The molecule is a hydroperoxyoctadecatrienoate obtained by deprotonation of the carboxylic acid group of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. It derives from an alpha-linolenate. It is a conjugate base of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. It is an enantiomer of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.

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

SELFIES: [C][C][/C][=C][\C][/C][=C][\C@H1][Branch1][#C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]

InChI: InChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h3-4,11-12,14-15,17,21H,2,5-10,13,16H2,1H3,(H,19,20)/p-1/b4-3-,14-11-,15-12-/t17-/m1/s1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 5.5