1.0 2016-10-03 17:47:20 UTC 2020-05-11 19:43:59 UTC BMDB0009648 BMDB09648 PE(22:5(7Z,10Z,13Z,16Z,19Z)/15:0) GPEtn(22:5/15:0) GPEtn(37:5) 1-Docosapentaenoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine PE(37:5) Phophatidylethanolamine(22:5/15:0) PE(22:5/15:0) 1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine Phophatidylethanolamine(37:5) PE(22:5(7Z,10Z,13Z,16Z,19Z)/15:0) C42H74NO8P 752.0126 751.515204861 (2-aminoethoxy)[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(pentadecanoyloxy)propoxy]phosphinic acid 2-aminoethoxy(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(pentadecanoyloxy)propoxyphosphinic acid [H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,40H,3-4,6,8-10,12,14-16,19,22,24,26-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-/t40-/m1/s1 RUFNKRIJONNSBR-REYWUPTISA-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 8.57 ALOGPS logs -7.00 ALOGPS logp 10.86 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(pentadecanoyloxy)propoxy]phosphinic acid ChemAxon average_mass 752.0126 ChemAxon mono_mass 751.515204861 ChemAxon smiles [H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C42H74NO8P ChemAxon inchi InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,40H,3-4,6,8-10,12,14-16,19,22,24,26-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-/t40-/m1/s1 ChemAxon inchikey RUFNKRIJONNSBR-REYWUPTISA-N ChemAxon polar_surface_area 134.38 ChemAxon refractivity 219.59 ChemAxon polarizability 89.36 ChemAxon rotatable_bond_count 39 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 688708 Specdb::MsMs 688709 Specdb::MsMs 688710 Specdb::MsMs 691171 Specdb::MsMs 691172 Specdb::MsMs 691173 Specdb::MsMs 2290248 Specdb::MsMs 2290249 Specdb::MsMs 2290250 Specdb::MsMs 2649318 Specdb::MsMs 2649319 Specdb::MsMs 2649320 Specdb::MsMs 2850736 Specdb::MsMs 2850737 Specdb::MsMs 2850738 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 53479944