1.0 2016-10-03 17:45:14 UTC 2020-05-11 19:42:39 UTC BMDB0009552 BMDB09552 PE(22:2(13Z,16Z)/18:0) 1-Docosadienoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine GPEtn(22:2/18:0) GPEtn(22:2n6/18:0) GPEtn(22:2W6/18:0) GPEtn(40:2) PE(22:2/18:0) PE(22:2N6/18:0) PE(22:2W6/18:0) PE(40:2) Phophatidylethanolamine(22:2/18:0) Phophatidylethanolamine(22:2n6/18:0) Phophatidylethanolamine(22:2W6/18:0) Phophatidylethanolamine(40:2) 1-(13Z,16Z-Docosadienoyl)-2-octadecanoyl-sn-glycero-3-phosphoethanolamine PE(22:2(13Z,16Z)/18:0) C45H86NO8P 800.14 799.609105245 (2-aminoethoxy)[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid 2-aminoethoxy(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(octadecanoyloxy)propoxyphosphinic acid [H][C@@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,43H,3-10,12,14-16,18,20-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-/t43-/m1/s1 HOCJFXIPJUJEBT-MTFJKWJPSA-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 Diacylglycerophosphoethanolamines Solid logp 9.43 ALOGPS logs -7.22 ALOGPS logp 13.28 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid ChemAxon average_mass 800.14 ChemAxon mono_mass 799.609105245 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C45H86NO8P ChemAxon inchi InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,43H,3-10,12,14-16,18,20-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-/t43-/m1/s1 ChemAxon inchikey HOCJFXIPJUJEBT-MTFJKWJPSA-N ChemAxon polar_surface_area 134.38 ChemAxon refractivity 230.05 ChemAxon polarizability 99.73 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 688375 Specdb::MsMs 688376 Specdb::MsMs 688377 Specdb::MsMs 690838 Specdb::MsMs 690839 Specdb::MsMs 690840 Specdb::MsMs 2327814 Specdb::MsMs 2327815 Specdb::MsMs 2327816 Specdb::MsMs 2634818 Specdb::MsMs 2634819 Specdb::MsMs 2634820 Specdb::MsMs 2818542 Specdb::MsMs 2818543 Specdb::MsMs 2818544 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 24768996 52924783 FDB026742 C00350 L-1-PHOSPHATIDYL-ETHANOLAMINE