1.0 2016-09-30 22:53:03 UTC 2020-04-22 15:10:19 UTC BMDB0002236 BMDB02236 8-iso-PGA1 (8S,12S)-15S-Hydroxy-9-oxoprosta-10Z,13E-dien-1-Oate (8S,12S)-15S-Hydroxy-9-oxoprosta-10Z,13E-dien-1-Oic acid 8-Isoprostaglandin a1 (8-iso pga1) 9-oxo-15S-Hydroxy-10Z,13E-prostadienoate 9-oxo-15S-Hydroxy-10Z,13E-prostadienoic acid 9-oxo-15S-Hydroxy-10Z,13E-prostadienoic acid-cyclo[8S,12S] C20H32O4 336.4657 336.230059512 7-[(1S,2S)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl]heptanoic acid 8-iso-PGA1 CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(O)=O InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1 BGKHCLZFGPIKKU-DRSVPBQLSA-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 Fatty alcohols Hydrocarbon derivatives Hydroxy fatty acids Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Alcohol Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Fatty alcohol 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 Aliphatic homomonocyclic compounds Isoprostanes Solid logp 4.21 ALOGPS logs -4.35 ALOGPS logp 4.74 ChemAxon pka_strongest_acidic 4.45 ChemAxon pka_strongest_basic -1.6 ChemAxon iupac 7-[(1S,2S)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl]heptanoic acid ChemAxon average_mass 336.4657 ChemAxon mono_mass 336.230059512 ChemAxon smiles CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(O)=O ChemAxon formula C20H32O4 ChemAxon inchi InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1 ChemAxon inchikey BGKHCLZFGPIKKU-DRSVPBQLSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 97.97 ChemAxon polarizability 39.81 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 13423 Specdb::CMs 38336 Specdb::CMs 171220 Specdb::MsMs 295552 Specdb::MsMs 295553 Specdb::MsMs 295554 Specdb::MsMs 336577 Specdb::MsMs 336578 Specdb::MsMs 336579 Specdb::MsMs 2378811 Specdb::MsMs 2378812 Specdb::MsMs 2378813 Specdb::MsMs 2556231 Specdb::MsMs 2556232 Specdb::MsMs 2556233 4975993 FDB022923 6473771