Molecule ID: 58436112

IUPAC Name: (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-trihydroxydocosa-6,8,10,13,15,19-hexaenoic acid

Description: The molecule is a member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.

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

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

InChI: InChI=1S/C22H32O5/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20(24)21(25)17-18-22(26)27/h3-4,6-13,15-16,19-21,23-25H,2,5,14,17-18H2,1H3,(H,26,27)/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+/t19-,20+,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: 3.1