1.0 2016-10-03 17:49:48 UTC 2020-05-11 19:45:35 UTC BMDB0009764 BMDB09764 PE(24:1(15Z)/20:5(5Z,8Z,11Z,14Z,17Z)) GPEtn(44:6) PE(24:1/20:5) Phophatidylethanolamine(24:1/20:5) GPEtn(24:1/20:5) 1-Nervonoyl-2-eicosapentaenoyl-sn-glycero-3-phosphoethanolamine Phophatidylethanolamine(44:6) 1-(15Z-Tetracosanoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphoethanolamine PE(44:6) PE(24:1(15Z)/20:5(5Z,8Z,11Z,14Z,17Z)) C49H86NO8P 848.1828 847.609105245 (2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid PPP [H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,28,30,34,36,47H,3-5,7,9-11,13,15-16,21-27,29,31-33,35,37-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,30-28-,36-34-/t47-/m1/s1 IRBUEWXRBXCECW-MCTXEKMYSA-N belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines Amino acids and derivatives Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Phosphoethanolamines Aliphatic acyclic compound Alkyl phosphate Amine Amino acid or derivatives Carbonyl group Carboxylic acid derivative Carboxylic acid ester Diacylglycero-3-phosphoethanolamine Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphoethanolamine Phosphoric acid ester Primary aliphatic amine Primary amine Aliphatic acyclic compounds Solid logp 9.56 ALOGPS logs -7.26 ALOGPS logp 13.61 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid ChemAxon average_mass 848.1828 ChemAxon mono_mass 847.609105245 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C49H86NO8P ChemAxon inchi InChI=1S/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,28,30,34,36,47H,3-5,7,9-11,13,15-16,21-27,29,31-33,35,37-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,30-28-,36-34-/t47-/m1/s1 ChemAxon inchikey IRBUEWXRBXCECW-MCTXEKMYSA-N ChemAxon polar_surface_area 134.38 ChemAxon refractivity 252.92 ChemAxon polarizability 102.71 ChemAxon rotatable_bond_count 45 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 688759 Specdb::MsMs 688760 Specdb::MsMs 688761 Specdb::MsMs 691222 Specdb::MsMs 691223 Specdb::MsMs 691224 Specdb::MsMs 2410636 Specdb::MsMs 2410637 Specdb::MsMs 2410638 Specdb::MsMs 2554546 Specdb::MsMs 2554547 Specdb::MsMs 2554548 Specdb::MsMs 2996027 Specdb::MsMs 2996028 Specdb::MsMs 2996029 All Tissues 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 Brain 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 53480036