Molecule ID: 132282526

IUPAC Name: (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid

Description: The molecule is a docosanoid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.

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

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

InChI: InChI=1S/C22H32O6/c1-2-3-4-5-6-10-15-20(27-25)16-11-7-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3-4,6-13,16-17,20-21,25-26H,2,5,14-15,18-19H2,1H3,(H,23,24)/b4-3-,8-7-,10-6-,13-9-,16-11+,17-12+/t20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 4.1