Molecule ID: 16061112

IUPAC Name: (Z)-7-[(1S,5R)-5-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-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,13E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and an antineoplastic agent. It is a prostaglandins J and a secondary allylic alcohol. It is a conjugate acid of a prostaglandin J3(1-).

SMILES: CC/C=C\C[C@H](O)/C=C/[C@H]1C(=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@H1][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/h3-4,6-7,12-18,21H,2,5,8-11H2,1H3,(H,23,24)/b6-3-,7-4-,14-13+/t16-,17-,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 3.1