1.0 2020-04-02 17:34:50 UTC 2020-04-02 17:34:52 UTC FDB097221 9-F1-phytoprostane C18H32O5 328.449 328.22497413 (10E)-11-(2-ethyl-3,5-dihydroxycyclopentyl)-9-hydroxyundec-10-enoic acid (10E)-11-(2-ethyl-3,5-dihydroxycyclopentyl)-9-hydroxyundec-10-enoic acid CC[C@H]1[C@@H](O)C[C@H](O)[C@H]1\C=C\[C@H](O)CCCCCCCC(O)=O InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+,17+/m1/s1 GKBLNJXQDMHILB-WBWYXKPPSA-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. Prostaglandins and related compounds Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Aliphatic homomonocyclic compounds Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Cyclopentanols Hydrocarbon derivatives Hydroxy fatty acids Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Unsaturated fatty acids Alcohol Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclopentanol Fatty acid Hydrocarbon derivative Hydroxy fatty acid Long-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Prostaglandin skeleton Secondary alcohol Unsaturated fatty acid logp 3.14 ALOGPS logs -2.99 ALOGPS solubility 3.37e-01 g/l ALOGPS logp 2.08 ChemAxon pka_strongest_acidic 4.68 ChemAxon pka_strongest_basic -1.6 ChemAxon iupac (10E)-11-(2-ethyl-3,5-dihydroxycyclopentyl)-9-hydroxyundec-10-enoic acid ChemAxon average_mass 328.449 ChemAxon mono_mass 328.22497413 ChemAxon smiles CC[C@H]1[C@@H](O)C[C@H](O)[C@H]1\C=C\[C@H](O)CCCCCCCC(O)=O ChemAxon formula C18H32O5 ChemAxon inchi InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+,17+/m1/s1 ChemAxon inchikey GKBLNJXQDMHILB-WBWYXKPPSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 90.15 ChemAxon polarizability 38.75 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 241585 Specdb::MsMs 241586 Specdb::MsMs 241587 Specdb::MsMs 243640 Specdb::MsMs 243641 Specdb::MsMs 243642 Almond Type 1 specific Prunus dulcis 3755 Beer Type 2 specific linseed oil Type 2 Macroalgae Type 1 Milk (Cow) Type 2 specific 1.045 1.68 0.39 uM Olive Type 1 specific Olea europaea 4146 Olive oil Type 2 Rapeseed oil Type 2 Red wine Type 2 Soybean oil Type 2