Molecule ID: 129626668

IUPAC Name: (4Z,7S,8E,10Z,12E,14E,17S,19Z)-7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoate

Description: The molecule is a docosanoid anion that is the conjugate base of 16-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, an oxo fatty acid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 16-oxoresolvin D2.

SMILES: CC/C=C\C[C@H](O)C(=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][=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-1]

InChI: InChI=1S/C22H30O5/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/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+/m1/s1

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