1.0 2016-09-30 23:15:18 UTC 2020-04-22 15:15:20 UTC BMDB0005084 BMDB05084 N-Acetyl-leukotriene E4 N Acetyl lte4 N-Ac-lte4 N-Acetyl-lte4 N-Acetylleukotriene e4 NAcLTE4 [5S-[5R*,6S*(s*),7E,9E,11Z,14Z]]-6-[[2-(acetylamino)-2-carboxyethyl]thio]-5-hydroxy-7,9,11,14-eicosatetraenoate [5S-[5R*,6S*(s*),7E,9E,11Z,14Z]]-6-[[2-(acetylamino)-2-carboxyethyl]thio]-5-hydroxy-7,9,11,14-eicosatetraenoic acid C25H39NO6S 481.645 481.249808675 (5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid (5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid 80115-95-3 CCCCC\C=C/C\C=C/C=C/C=C/[C@H](SC[C@@H](NC(C)=O)C(O)=O)[C@H](O)CCCC(O)=O InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21-,22-,23+/m1/s1 BGGYAYMMFYBWEX-KDFQUNDDSA-N belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated. Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Leukotrienes Acetamides Carbonyl compounds Carboxylic acids Cysteine and derivatives Dialkylthioethers Dicarboxylic acids and derivatives Hydrocarbon derivatives Hydroxy fatty acids Hydroxyeicosatetraenoic acids Long-chain fatty acids N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds S-alkyl-L-cysteines Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Thia fatty acids Unsaturated fatty acids Acetamide Alcohol Aliphatic acyclic compound Alpha-amino acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Cysteine or derivatives Dialkylthioether Dicarboxylic acid or derivatives Fatty acid Hydrocarbon derivative Hydroxy fatty acid Hydroxyeicosatetraenoic acid Leukotriene Long-chain fatty acid N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound S-alkyl-l-cysteine Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Thia fatty acid Thioether Unsaturated fatty acid Aliphatic acyclic compounds Solid logp 3.698 logp 4.40 ALOGPS logs -5.48 ALOGPS logp 4.19 ChemAxon pka_strongest_acidic 3.87 ChemAxon pka_strongest_basic -1.5 ChemAxon iupac (5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid ChemAxon average_mass 481.645 ChemAxon mono_mass 481.249808675 ChemAxon smiles CCCCC\C=C/C\C=C/C=C/C=C/[C@H](SC[C@@H](NC(C)=O)C(O)=O)[C@H](O)CCCC(O)=O ChemAxon formula C25H39NO6S ChemAxon inchi InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21-,22-,23+/m1/s1 ChemAxon inchikey BGGYAYMMFYBWEX-KDFQUNDDSA-N ChemAxon polar_surface_area 123.93 ChemAxon refractivity 137.06 ChemAxon polarizability 55.17 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 22466 Specdb::CMs 38857 Specdb::CMs 130402 Specdb::CMs 138136 Specdb::MsMs 106557 Specdb::MsMs 106558 Specdb::MsMs 106559 Specdb::MsMs 173343 Specdb::MsMs 173344 Specdb::MsMs 173345 Specdb::MsMs 2349170 Specdb::MsMs 2349171 Specdb::MsMs 2349172 Specdb::MsMs 2586946 Specdb::MsMs 2586947 Specdb::MsMs 2586948 30776568 FDB023623 53477792 C11361