1.0 2020-04-02 17:34:45 UTC 2020-04-02 17:34:47 UTC FDB097220 9-D1-phytoprostane C21H37NO5 383.529 383.267173295 (10E)-11-(2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-enoic acid (10E)-11-(2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-enoic acid [H]\C(CCCCC)=C(/[H])CC([H])=C([H])CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h9-10,12-13,18-19,23H,5-8,11,14-17H2,1-4H3/b10-9-,13-12- LVNITLZCNUEXQK-UTJQPWESSA-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 Carboxylic acids Cyclic alcohols and derivatives Cyclic ketones 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 Cyclic ketone Cyclopentanol Fatty acid Hydrocarbon derivative Hydroxy fatty acid Ketone Long-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Prostaglandin skeleton Secondary alcohol Unsaturated fatty acid logp 2.36 ALOGPS logs -2.97 ALOGPS solubility 3.53e-01 g/l ALOGPS logp 2.7 ChemAxon pka_strongest_acidic 4.68 ChemAxon pka_strongest_basic -1.6 ChemAxon iupac (10E)-11-(2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-enoic acid ChemAxon average_mass 383.529 ChemAxon mono_mass 383.267173295 ChemAxon smiles [H]\C(CCCCC)=C(/[H])CC([H])=C([H])CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C ChemAxon formula C21H37NO5 ChemAxon inchi InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h9-10,12-13,18-19,23H,5-8,11,14-17H2,1-4H3/b10-9-,13-12- ChemAxon inchikey LVNITLZCNUEXQK-UTJQPWESSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 89.12 ChemAxon polarizability 37.79 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 239785 Specdb::MsMs 239786 Specdb::MsMs 239787 Specdb::MsMs 241840 Specdb::MsMs 241841 Specdb::MsMs 241842 Specdb::CMs 5581 Almond Type 1 specific Prunus dulcis 3755 Milk (Cow) Type 2 specific 0.302714 0.487 0.019 uM Olive oil Type 2 Red wine Type 2