Molecule ID: 122391279

IUPAC Name: (4Z,7Z,11Z,13Z,15E,17S)-10,17-dihydroperoxydocosa-4,7,11,13,15-pentaenoic acid

Description: The molecule is a docosanoid that is (4Z,7Z,11Z,13Z,15E)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. 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 a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate.

SMILES: CCCCC[C@@H](/C=C/C=C\C=C/C(C/C=C\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][Branch1][=C][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][O][O][O][O]

InChI: InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h5-9,11-13,17-18,20-21,25-26H,2-4,10,14-16,19H2,1H3,(H,23,24)/b7-5-,9-8-,11-6-,17-12+,18-13-/t20-,21?/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 4.6