Molecule ID: 16086878

IUPAC Name: (4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroperoxydocosa-4,8,10,13,15,19-hexaenoic acid

Description: The molecule is a docosanoid that is (4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 17S-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. It is a conjugate acid of a (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoate.

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

SELFIES: [C][C][/C][=C][\C][C@@H1][Branch2][Ring1][=Branch2][/C][=C][/C][=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/c1-2-3-10-15-20(27-25)16-11-7-5-4-6-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3,5-13,16-17,20-21,25-26H,2,4,14-15,18-19H2,1H3,(H,23,24)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1

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