Molecule ID: 132472314

IUPAC Name: (7Z,9E,11E,14S,16Z,19Z)-13,14-dihydroxydocosa-7,9,11,16,19-pentaenoic acid

Description: The molecule is a docosanoid that is (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 13 and 14. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoate.

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

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

InChI: InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9,11-12,14-15,18,20-21,23-24H,2,5,8,10,13,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,14-11-,18-15+/t20-,21?/m0/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 4.7