1.0 2016-09-30 23:15:27 UTC 2020-04-22 15:15:22 UTC BMDB0005099 BMDB05099 Thromboxane B3 (5Z,9a,13E,15S,17Z)-9,11,15-Trihydroxy-thromboxa-5,13,17-trien-1-Oate (5Z,9a,13E,15S,17Z)-9,11,15-Trihydroxy-thromboxa-5,13,17-trien-1-Oic acid 9S,11,15S-Trihydroxy-thromboxa-5Z,13E,17Z-trien-1-Oate 9S,11,15S-Trihydroxy-thromboxa-5Z,13E,17Z-trien-1-Oic acid TXB3 [2R(1E,3S,5Z),3S(Z),4S]-[Partial]-7-[tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1,5-octadienyl)-2H-pyran-3-yl]-5-heptenoate [2R(1E,3S,5Z),3S(Z),4S]-[Partial]-7-[tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1,5-octadienyl)-2H-pyran-3-yl]-5-heptenoic acid C20H32O6 368.4645 368.219888756 (5E)-7-{4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dien-1-yl]oxan-3-yl}hept-5-enoic acid thromboxane B3 71953-80-5 CC\C=C\CC(O)\C=C\C1OC(O)CC(O)C1C\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/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3+,7-4+,13-12+ OYPPJMLKAYYWHH-OHVJZDGFSA-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 acids Hemiacetals Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Secondary alcohols Unsaturated fatty acids Alcohol Aliphatic heteromonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acid Hemiacetal Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Long-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Secondary alcohol Thromboxane Unsaturated fatty acid Aliphatic heteromonocyclic compounds Solid logp 1.23 logp 3.11 ALOGPS logs -3.13 ALOGPS logp 2.56 ChemAxon pka_strongest_acidic 4.27 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac (5E)-7-{4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dien-1-yl]oxan-3-yl}hept-5-enoic acid ChemAxon average_mass 368.4645 ChemAxon mono_mass 368.219888756 ChemAxon smiles CC\C=C\CC(O)\C=C\C1OC(O)CC(O)C1C\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/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3+,7-4+,13-12+ ChemAxon inchikey OYPPJMLKAYYWHH-OHVJZDGFSA-N ChemAxon polar_surface_area 107.22 ChemAxon refractivity 102.3 ChemAxon polarizability 41.94 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 6 ChemAxon donor_count 4 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 311476 Specdb::MsMs 311477 Specdb::MsMs 311478 Specdb::MsMs 356488 Specdb::MsMs 356489 Specdb::MsMs 356490 Specdb::MsMs 2818923 Specdb::MsMs 2818924 Specdb::MsMs 2818925 Specdb::MsMs 2890453 Specdb::MsMs 2890454 Specdb::MsMs 2890455 Specdb::CMs 20425 Specdb::CMs 38864 Specdb::CMs 133964 Specdb::CMs 141698 4943166 FDB023630 6438711