1.0 2016-09-30 23:15:14 UTC 2020-04-22 15:15:18 UTC BMDB0005079 BMDB05079 15-Deoxy-d-12,14-PGJ2 15-Deoxy-delta-12,14-PGJ2 15-Deoxy-delta-12,14-prostaglandin J2 15-Deoxy-PGJ2 delta-12,14-15-Deoxy-PGJ2 15-Deoxy-Delta12,14-prostaglandin J2 15-Deoxy-δ-12,14-PGJ2 15-Deoxy-δ-12,14-prostaglandin J2 Δ-12,14-15-deoxy-PGJ2 15-Deoxy-δ12,14-prostaglandin J2 (5Z,12E,14E) 11-oxo Prosta-5,9,12,14-tetraen-1-Oate (5Z,12E,14E) 11-oxo Prosta-5,9,12,14-tetraen-1-Oic acid (5Z,12E,14E)-11-oxo-Prosta-5,9,12,14-tetraen-1-Oate (5Z,12E,14E)-11-oxo-Prosta-5,9,12,14-tetraen-1-Oic acid 11-oxo-5Z,9,12,14-Prostatetraenoate 11-oxo-5Z,9,12,14-Prostatetraenoic acid 15-Deoxy-delta 12, 14-prostaglandin J2 15-Deoxy-delta-12, 14 PGJ-2 15-Deoxy-delta12,14-PGJ2 15-Deoxy-delta12,14-prostaglandin 15-Deoxy-prostaglandin J2 15D-PGJ2 Delta12,14-PGJ2 15-Deoxyprostaglandin J2 15-Deoxy-delta(12,14)-prostaglandin J2 15-Deoxy-12,14-prostaglandin J2 15-Deoxy-delta(12,14)PGJ2 C20H28O3 316.4345 316.203844762 (5Z)-7-[(1S,5E)-5-[(2E)-oct-2-en-1-ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid delta12,14-PGJ2 87893-55-8 CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 VHRUMKCAEVRUBK-GODQJPCRSA-N belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds Carboxylic acids Cyclic ketones Hydrocarbon derivatives Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Unsaturated fatty acids Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Fatty acid Hydrocarbon derivative Ketone Long-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Prostaglandin skeleton Unsaturated fatty acid Aliphatic homomonocyclic compounds Prostaglandins Prostaglandins prostaglandins J Solid logp 3.983 logp 5.39 ALOGPS logs -5.02 ALOGPS logp 5.46 ChemAxon pka_strongest_acidic 4.66 ChemAxon pka_strongest_basic -5 ChemAxon iupac (5Z)-7-[(1S,5E)-5-[(2E)-oct-2-en-1-ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid ChemAxon average_mass 316.4345 ChemAxon mono_mass 316.203844762 ChemAxon smiles CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O ChemAxon formula C20H28O3 ChemAxon inchi InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 ChemAxon inchikey VHRUMKCAEVRUBK-GODQJPCRSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 98.45 ChemAxon polarizability 37.49 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Arachidonic Acid Metabolism SMP0087220 Specdb::MsMs 97755 Specdb::MsMs 97756 Specdb::MsMs 97757 Specdb::MsMs 162528 Specdb::MsMs 162529 Specdb::MsMs 162530 Specdb::MsMs 2415829 Specdb::MsMs 2415830 Specdb::MsMs 2415831 Specdb::MsMs 2545968 Specdb::MsMs 2545969 Specdb::MsMs 2545970 Specdb::CMs 17129 Specdb::CMs 38853 Specdb::CMs 157532 4470730 FDB112223 34159 5311211 C14717 Bickley, Jamie F.; Jadhav, Vasudev; Roberts, Stanley M.; Santoro, M. Gabriella; Steiner, Alexander; Sutton, Peter W. Synthesis of optically active prostaglandin-J2 and 15-deoxy-D12,14-prostaglandin-J2. Synlett (2003), (8), 1170-1174.