Molecule ID: 119058142

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

Description: The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 8-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of an 8-oxoresolvin D1.

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-1]

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)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 97.7 Ų
- LogP: 4.0