Molecule ID: 71497989

IUPAC Name: (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

Description: The molecule is a member of the class of prostaglandins J that is (5Z,9Z,12E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators and potent anti-leukemic agent. It has a role as an antineoplastic agent and a human xenobiotic metabolite. It is a prostaglandins J and a homoallylic alcohol. It derives from a prostaglandin J3. It is a conjugate acid of a Delta(12)-prostaglandin J3(1-).

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

SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][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/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h3-4,6-7,12,14-17,21H,2,5,8-11,13H2,1H3,(H,23,24)/b6-3-,7-4-,18-14+/t16-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 3.3