1.0 2016-09-30 23:08:47 UTC 2020-05-11 20:45:40 UTC BMDB0004242 BMDB04242 11-Dehydro-thromboxane B2 11-dehydro-Thromboxane 11-dehydro-TXB2 11-Dehydrothromboxane 11-Dehydrothromboxane b2 11-DehydroTXB2 11-keto-Thromboxane 11-keto-Thromboxane b2 C20H32O6 368.4645 368.219888756 (5E)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-oxooxan-3-yl]hept-5-enoic acid (5E)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-oxooxan-3-yl]hept-5-enoic acid 67910-12-7 CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C\CCCC(O)=O InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4+,13-12+/t15-,16-,17-,18+/m0/s1 KJYIVXDPWBUJBQ-SOGWKEBJSA-N belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring. Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Thromboxanes Carbonyl compounds Carboxylic acid esters Carboxylic acids Delta valerolactones Dicarboxylic acids and derivatives Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Long-chain fatty acids Organic oxides Oxacyclic compounds Oxanes Secondary alcohols Unsaturated fatty acids Alcohol Aliphatic heteromonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Delta valerolactone Delta_valerolactone Dicarboxylic acid or derivatives Fatty acid Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Lactone Long-chain fatty acid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Secondary alcohol Thromboxane Unsaturated fatty acid Aliphatic heteromonocyclic compounds Solid logp 4.00 ALOGPS logs -3.55 ALOGPS logp 2.92 ChemAxon pka_strongest_acidic 4.27 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (5E)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-oxooxan-3-yl]hept-5-enoic acid ChemAxon average_mass 368.4645 ChemAxon mono_mass 368.219888756 ChemAxon smiles CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C\CCCC(O)=O ChemAxon formula C20H32O6 ChemAxon inchi InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4+,13-12+/t15-,16-,17-,18+/m0/s1 ChemAxon inchikey KJYIVXDPWBUJBQ-SOGWKEBJSA-N ChemAxon polar_surface_area 104.06 ChemAxon refractivity 100.21 ChemAxon polarizability 41.7 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 5 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 Arachidonic Acid Metabolism SMP0087220 Specdb::CMs 19236 Specdb::CMs 38743 Specdb::CMs 136926 Specdb::CMs 144660 Specdb::MsMs 66366 Specdb::MsMs 66367 Specdb::MsMs 66368 Specdb::MsMs 123912 Specdb::MsMs 123913 Specdb::MsMs 123914 Specdb::MsMs 2704181 Specdb::MsMs 2704182 Specdb::MsMs 2704183 Specdb::MsMs 3002008 Specdb::MsMs 3002009 Specdb::MsMs 3002010 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 FDB023347 30776537 53477781 C05964 28667 7037