1.0 2020-03-10 16:59:24 UTC 2020-04-22 18:55:22 UTC BMDB0095990 BMDB95990 Leukotriene D5 LTD(,5) C25H38N2O6S 494.644 494.245057648 (5R,6S,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid (5R,6S,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-amino-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@H](SC[C@H](N)C(=O)NCC(O)=O)[C@H](O)CCCC(O)=O InChI=1S/C25H38N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h3-4,6-7,9-13,16,20-22,28H,2,5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b4-3-,7-6-,10-9-,12-11+,16-13+/t20-,21+,22-/m0/s1 RWLDHKGRPLNPBN-DSJHTHEWSA-N belongs to the class of organic compounds known as hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds. Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Hydroxyeicosapentaenoic acids Alpha amino acid amides Amino acids Carbonyl compounds Carboxylic acids Cysteine and derivatives Dialkylthioethers Dicarboxylic acids and derivatives Dipeptides Hydrocarbon derivatives Hydroxy fatty acids Long-chain fatty acids Monoalkylamines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Thia fatty acids Unsaturated fatty acids Alcohol Aliphatic acyclic compound Alpha peptide Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid 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 Hydroxyeicosapentaenoic acid 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 Primary aliphatic amine Primary amine Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Thia fatty acid Thioether Unsaturated fatty acid Aliphatic acyclic compounds logp 0.90 ALOGPS logs -5.25 ALOGPS logp 0.4 ChemAxon pka_strongest_acidic 3.29 ChemAxon pka_strongest_basic 8.05 ChemAxon iupac (5R,6S,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid ChemAxon average_mass 494.644 ChemAxon mono_mass 494.245057648 ChemAxon smiles CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@H](SC[C@H](N)C(=O)NCC(O)=O)[C@H](O)CCCC(O)=O ChemAxon formula C25H38N2O6S ChemAxon inchi InChI=1S/C25H38N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h3-4,6-7,9-13,16,20-22,28H,2,5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b4-3-,7-6-,10-9-,12-11+,16-13+/t20-,21+,22-/m0/s1 ChemAxon inchikey RWLDHKGRPLNPBN-DSJHTHEWSA-N ChemAxon polar_surface_area 149.95 ChemAxon refractivity 141.54 ChemAxon polarizability 54.95 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 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 20358 Specdb::CMs 40028 Specdb::CMs 146968 Specdb::MsMs 311347 Specdb::MsMs 311348 Specdb::MsMs 311349 Specdb::MsMs 356311 Specdb::MsMs 356312 Specdb::MsMs 356313 Specdb::MsMs 2332613 Specdb::MsMs 2332614 Specdb::MsMs 2332615 Specdb::MsMs 2633075 Specdb::MsMs 2633076 Specdb::MsMs 2633077 30776673 FDB029238 53481571