1.0 2016-09-30 22:49:28 UTC 2020-05-11 20:22:57 UTC BMDB0001979 BMDB01979 6,15-Diketo,13,14-dihydro-PGF1a 6,15-Dioxo-9S,11R-dihydroxy-13E-prostenoic acid 6,15DK,13,14DH-PGF1a 6,15-Dioxo-9S,11R-dihydroxy-13E-prostenoate 6,15-diketo,13,14-dihydro-PGF1alpha 6,15-diketo-13,14-dihydro-PGF1a 6,15-Diketo,13,14-dihydroprostaglandin F1a 6,15-Diketo,13,14-dihydroprostaglandin F1α C20H32O6 368.4645 368.219888756 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]-6-oxoheptanoic acid 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]-6-oxoheptanoic acid 63446-59-3 CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,16-19,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t16-,17-,18-,19+/m1/s1 VKPWUQVGTPVEMU-QVPQFPIISA-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 Acryloyl compounds Carboxylic acids Cyclic alcohols and derivatives Cyclopentanols Enones Hydrocarbon derivatives Hydroxy fatty acids Keto fatty acids Ketones Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Acryloyl-group Alcohol Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclopentanol Enone Hydrocarbon derivative Hydroxy fatty acid Keto 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 Falpha Solid logp 2.04 ALOGPS logs -3.35 ALOGPS logp 2.21 ChemAxon pka_strongest_acidic 4.14 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]-6-oxoheptanoic acid ChemAxon average_mass 368.4645 ChemAxon mono_mass 368.219888756 ChemAxon smiles CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O ChemAxon formula C20H32O6 ChemAxon inchi InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,16-19,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t16-,17-,18-,19+/m1/s1 ChemAxon inchikey VKPWUQVGTPVEMU-QVPQFPIISA-N ChemAxon polar_surface_area 111.9 ChemAxon refractivity 99.1 ChemAxon polarizability 41.09 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 6 ChemAxon donor_count 3 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::MsMs 84639 Specdb::MsMs 84640 Specdb::MsMs 84641 Specdb::MsMs 146535 Specdb::MsMs 146536 Specdb::MsMs 146537 Specdb::MsMs 2693997 Specdb::MsMs 2693998 Specdb::MsMs 2693999 Specdb::MsMs 2985437 Specdb::MsMs 2985438 Specdb::MsMs 2985439 Specdb::CMs 10512 Specdb::CMs 38209 Specdb::CMs 174729 Kidney 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 Liver 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 FDB022777 4446160 5283033 72595