Molecule ID: 9548877

IUPAC Name: (9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid

Description: The molecule is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (S configuration). It is an intermediate in the metabolic pathway for linoleic acid. It has a role as a plant metabolite, a human metabolite and a mouse metabolite. It derives from a (10E,12Z)-octadecadienoic acid. It is a conjugate acid of a 9(S)-HPODE(1-). It is an enantiomer of a 9(R)-HPODE.

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

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

InChI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 5.4