Molecule ID: 101894912

IUPAC Name: (4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid

Description: The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 13R- and 14S-positions. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate.

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

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

InChI: InChI=1S/C22H32O4/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/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 4.2