1.0 2016-09-30 22:46:10 UTC 2020-05-21 16:27:00 UTC BMDB0001452 BMDB01452 Thromboxane A2 (5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13-dienoate (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-Oic acid 9S,11S-Epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-Oic acid TXA-2 TXA2 (5Z,13E)-(15S)-9a,11a-Epoxy-15-hydroxythromboxa-5,13-dienoate (5Z,13E)-(15S)-9a,11a-Epoxy-15-hydroxythromboxa-5,13-dienoic acid (5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13-dienoic acid (5Z,13E)-(15S)-9Α,11α-epoxy-15-hydroxythromboxa-5,13-dienoate (5Z,13E)-(15S)-9Α,11α-epoxy-15-hydroxythromboxa-5,13-dienoic acid (5Z,9a,11a,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-Oate (5Z,9a,11a,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-Oic acid (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-Oate (5Z,9Α,11α,13E,15S)-9,11-epoxy-15-hydroxythromboxa-5,13-dien-1-Oate (5Z,9Α,11α,13E,15S)-9,11-epoxy-15-hydroxythromboxa-5,13-dien-1-Oic acid 9S,11S-Epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-Oate (1S-(1alpha,3alpha,3R*),4beta(Z),5alpha)-7-(3-(3-hydroxy-1-octenyl)-2,6-dioxabicyclo(3.1.1)hept-4-yl)-5-heptenoate (1S-(1alpha,3alpha,3R*),4beta(Z),5alpha)-7-(3-(3-hydroxy-1-octenyl)-2,6-dioxabicyclo(3.1.1)hept-4-yl)-5-heptenoic acid (5Z)-7-[(1S,3R,4S,5S)-3-[(1E,3S)-3-Hydroxy-1-octenyl]-2,6-dioxabicyclo[3.1.1]hept-4-yl]-5-heptenoate (5Z)-7-[(1S,3R,4S,5S)-3-[(1E,3S)-3-Hydroxy-1-octenyl]-2,6-dioxabicyclo[3.1.1]hept-4-yl]-5-heptenoic acid (5Z,13E)-(15S)-9,11-Epoxy-15-hydroxythromba-5,13-dienoate (5Z,13E)-(15S)-9,11-Epoxy-15-hydroxythromba-5,13-dienoic acid (5Z,13E)-(15S)-9-alpha,11-alpha-Epoxy-15-hydroxythromboxa-5,13-dienoate (5Z,13E)-(15S)-9-alpha,11-alpha-Epoxy-15-hydroxythromboxa-5,13-dienoic acid (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxy-thromboxa-5,13-dien-1-Oate (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxy-thromboxa-5,13-dien-1-Oic acid 7-[3-(3-Hydroxy-1-octenyl)-2,6-dioxabicyclo[3.1.1]hept-4-yl]-[1S-[1alpha,3alpha(1E,3R*),4beta(Z),5alpha]]-5-heptenoate 7-[3-(3-Hydroxy-1-octenyl)-2,6-dioxabicyclo[3.1.1]hept-4-yl]-[1S-[1alpha,3alpha(1E,3R*),4beta(Z),5alpha]]-5-heptenoic acid Cid Rabbit aorta contracting substance RCS a2, Thromboxane C20H32O5 352.4651 352.224974134 (5Z)-7-[(1S,3R,4S,5S)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid thromboxane 57576-52-0 CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC(O)=O InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1 DSNBHJFQCNUKMA-SCKDECHMSA-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 1,3-dioxanes Acetals Carbonyl compounds Carboxylic acids Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxetanes Secondary alcohols Unsaturated fatty acids Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acid Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Long-chain fatty acid Meta-dioxane Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxetane Secondary alcohol Thromboxane Unsaturated fatty acid Aliphatic heteropolycyclic compounds Thromboxanes Thromboxanes epoxy monocarboxylic acid thromboxane thromboxanes A Solid logp 4.31 ALOGPS logs -3.88 ALOGPS logp 4.08 ChemAxon pka_strongest_acidic 4.27 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (5Z)-7-[(1S,3R,4S,5S)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid ChemAxon average_mass 352.4651 ChemAxon mono_mass 352.224974134 ChemAxon smiles CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC(O)=O ChemAxon formula C20H32O5 ChemAxon inchi InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1 ChemAxon inchikey DSNBHJFQCNUKMA-SCKDECHMSA-N ChemAxon polar_surface_area 75.99 ChemAxon refractivity 97.67 ChemAxon polarizability 39.99 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 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 19989 Specdb::CMs 38080 Specdb::CMs 159668 Specdb::MsMs 86178 Specdb::MsMs 86179 Specdb::MsMs 86180 Specdb::MsMs 148431 Specdb::MsMs 148432 Specdb::MsMs 148433 Specdb::MsMs 2718414 Specdb::MsMs 2718415 Specdb::MsMs 2718416 Specdb::MsMs 2964420 Specdb::MsMs 2964421 Specdb::MsMs 2964422 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 Smooth Muscle 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 C02198 4444137 5280497 15627 Thromboxane A2 BMDBP00064 Thromboxane-A synthase Q2KIG5 TBXAS1 Enzyme BMDBP01892 Thromboxane A2 receptor Q95125 TBXA2R Enzyme