Molecule ID: 132282529

IUPAC Name: (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid

Description: The molecule is a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid in which the chiral centre at position 14 has S-configuration. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoate.

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

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

InChI: InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10,12-13,15-16,19,21,25H,2,5,8-9,11,14,17-18,20H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,15-12-,19-16+/t21-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 5.6