1.0 2011-09-21 00:32:33 UTC 2015-07-21 06:57:47 UTC FDB023623 N-Acetyl-leukotriene E4 N acetyl LTE4 is a minor metabolite of Leukotriene E4 in normal human subjects. (PMID: 2174886) [HMDB] [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 N acetyl LTE4 N-Ac-LTE4 N-Acetyl-LTE4 N-Acetylleukotriene E4 NAcLTE4 C25H39NO6S 481.645 481.249808675 (5R,6S,7E,9E)-6-{[(2S)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid (5R,6S,7E,9E)-6-{[(2S)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid 80115-95-3 [H][C@@](O)(CCCC(O)=O)[C@@]([H])(SC[C@@]([H])(NC(C)=O)C(O)=O)\C=C\C=C\C=CCC=CCCCCC 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-VAVQHEEXSA-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. Leukotrienes Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Aliphatic acyclic compounds 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 Solid logp 4.98 ALOGPS logs -5.33 ALOGPS solubility 2.26e-03 g/l ALOGPS logp 5.01 ChemAxon pka_strongest_acidic 3.9 ChemAxon pka_strongest_basic 1.09 ChemAxon iupac (5R,6S,7E,9E)-6-{[(2S)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid ChemAxon average_mass 481.645 ChemAxon mono_mass 481.249808675 ChemAxon smiles [H][C@@](O)(CCCC(O)=O)[C@@]([H])(SC[C@@]([H])(NC(C)=O)C(O)=O)\C=C\C=C\C=CCC=CCCCCC 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-VAVQHEEXSA-N ChemAxon polar_surface_area 127.42 ChemAxon refractivity 137.59 ChemAxon polarizability 55.05 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon HMDB05084 #<Reference:0x000055ce304e4888> #<Reference:0x000055ce304e46d0> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823