Molecule ID: 117990534

IUPAC Name: (Z)-7-[(1S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

Description: The molecule is a prostaglandin J derivative comprising prostaglandin J3 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin J3(1-).

SMILES: CC/C=C\C/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O

SELFIES: [C][C][/C][=C][\C][/C][=C][/C][=C][/C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C20H26O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h3-4,6-7,9-10,13,15-17H,2,5,8,11-12,14H2,1H3,(H,22,23)/b4-3-,9-7-,10-6+,18-13+/t17-/m0/s1

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 4.3