Molecule ID: 132472315

IUPAC Name: (7Z,10Z,12E,14S,16Z,19Z)-14,21-dihydroxydocosa-7,10,12,16,19-pentaenoic acid

Description: The molecule is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 14S and 21. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. 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 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate.

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

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

InChI: InChI=1S/C22H34O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6,8,11-14,16-17,20-21,23-24H,4-5,7,9-10,15,18-19H2,1H3,(H,25,26)/b3-2-,8-6-,14-11-,16-12-,17-13+/t20?,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 4.3