1.0 2016-09-30 23:01:07 UTC 2020-05-11 20:45:14 UTC BMDB0002656 BMDB02656 Prostaglandin A1 (13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate PGA1 (13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoic acid (13E,15S)-15-Hydroxy-9-oxo-prosta-10,13-dien-1-Oate (13E,15S)-15-Hydroxy-9-oxo-prosta-10,13-dien-1-Oic acid 15-Hydroxy-9-oxoprosta-10,13-dienoate 15-Hydroxy-9-oxoprosta-10,13-dienoic acid 15a-Hydroxy-9-ketoprosta-10,13-dienoate 15a-Hydroxy-9-ketoprosta-10,13-dienoic acid 15a-Hydroxy-9-oxo-10,13E-prostadienoate 15a-Hydroxy-9-oxo-10,13E-prostadienoic acid 2-(3-Hydroxy-1-octenyl)-5-oxo-3- cyclopentene-1-heptanoate 2-(3-Hydroxy-1-octenyl)-5-oxo-3- cyclopentene-1-heptanoic acid 2-(3-Hydroxy-1-octenyl)-5-oxo-3-cyclopentene-1-heptanoate 2-(3-Hydroxy-1-octenyl)-5-oxo-3-cyclopentene-1-heptanoic acid Prostaglandin e1-217 Prostaglandin a1, (13E,15R)-(+-)-isomer Prostaglandin a1, (13E,15R)-isomer Prostaglandin a1, (13E,15S)-(+-)-isomer Prostaglandin a1, (8beta,12alpha,13E,15S)-isomer Prostaglandin a1 C20H32O4 336.4657 336.230059512 7-[(1R,2S)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl]heptanoic acid prostaglandin A1 14152-28-4 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-LDDQNKHRSA-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 Prostaglandins prostaglandins A 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-[(1R,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-LDDQNKHRSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 97.97 ChemAxon polarizability 40.11 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 19226 Specdb::CMs 38455 Specdb::CMs 167888 Specdb::MsMs 308710 Specdb::MsMs 308711 Specdb::MsMs 308712 Specdb::MsMs 352969 Specdb::MsMs 352970 Specdb::MsMs 352971 Specdb::MsMs 2765180 Specdb::MsMs 2765181 Specdb::MsMs 2765182 Specdb::MsMs 2944048 Specdb::MsMs 2944049 Specdb::MsMs 2944050 Platelet Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB023040 C04685 5281912 4445196 15545 Prostaglandin-A1 Delta-isomerase 407 Pike, John E.; Lincoln, F. H.; Schneider, William Paul. Prostanoic acid chemistry. Journal of Organic Chemistry (1969), 34(11), 3552-7.