Molecule ID: 53477507

IUPAC Name: (4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,17-dihydroxy-8-oxodocosa-4,9,11,13,15,19-hexaenoic acid

Description: The molecule is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7 and 17 positions as well as an oxo group at the 8-position (the 7S,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a diol, an oxo fatty acid, an enone, a secondary alpha-hydroxy ketone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of an 8-oxoresolvin D1(1-).

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

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

InChI: InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19,21,23,25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 94.8 Ų
- LogP: 3.4