Molecule ID: 72204622

IUPAC Name: (4Z,7R,8E,10Z,12E,14E,16R,17R,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid

Description: The molecule is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.

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

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

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

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