1.0 2016-10-03 17:40:51 UTC 2020-05-11 19:39:51 UTC BMDB0009350 BMDB09350 PE(20:3(8Z,11Z,14Z)/14:1(9Z)) Phophatidylethanolamine(20:3/14:1) Phophatidylethanolamine(34:4) GPEtn(20:3/14:1) PE(20:3/14:1) 1-Homo-g-linolenoyl-2-myristoleoyl-sn-glycero-3-phosphoethanolamine PE(34:4) 1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoethanolamine GPEtn(34:4) PE(20:3(8Z,11Z,14Z)/14:1(9Z)) C39H70NO8P 711.9488 711.483904733 (2-aminoethoxy)[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid 2-aminoethoxy(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid [H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCC InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36,40H2,1-2H3,(H,43,44)/b12-10-,13-11-,17-16-,20-19-/t37-/m1/s1 FLYPZXCWTTVHAK-UGDGXCRESA-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 8.10 ALOGPS logs -6.88 ALOGPS logp 9.89 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid ChemAxon average_mass 711.9488 ChemAxon mono_mass 711.483904733 ChemAxon smiles [H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCC ChemAxon formula C39H70NO8P ChemAxon inchi InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36,40H2,1-2H3,(H,43,44)/b12-10-,13-11-,17-16-,20-19-/t37-/m1/s1 ChemAxon inchikey FLYPZXCWTTVHAK-UGDGXCRESA-N ChemAxon polar_surface_area 134.38 ChemAxon refractivity 204.67 ChemAxon polarizability 83.99 ChemAxon rotatable_bond_count 37 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 688129 Specdb::MsMs 688130 Specdb::MsMs 688131 Specdb::MsMs 690592 Specdb::MsMs 690593 Specdb::MsMs 690594 Specdb::MsMs 2310150 Specdb::MsMs 2310151 Specdb::MsMs 2310152 Specdb::MsMs 2655470 Specdb::MsMs 2655471 Specdb::MsMs 2655472 Specdb::MsMs 2763946 Specdb::MsMs 2763947 Specdb::MsMs 2763948 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 52924606