1.0 2016-10-03 17:40:14 UTC 2020-05-11 19:39:27 UTC BMDB0009321 BMDB09321 PE(20:3(5Z,8Z,11Z)/18:0) GPEtn(20:3/18:0) 1-Meadoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine PE(38:3) GPEtn(38:3) PE(20:3/18:0) Phophatidylethanolamine(38:3) 1-(5Z,8Z,11Z-Eicosatrienoyl)-2-octadecanoyl-sn-glycero-3-phosphoethanolamine Phophatidylethanolamine(20:3/18:0) PE(20:3(5Z,8Z,11Z)/18:0) C43H80NO8P 770.071 769.562155053 (2-aminoethoxy)[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid 2-aminoethoxy(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propoxyphosphinic acid [H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17,19,22-23,27,29,41H,3-16,18,20-21,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b19-17-,23-22-,29-27-/t41-/m1/s1 VFSMZSWKKPWQQW-SGLNQUQJSA-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 9.16 ALOGPS logs -7.12 ALOGPS logp 12.03 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid ChemAxon average_mass 770.071 ChemAxon mono_mass 769.562155053 ChemAxon smiles [H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C43H80NO8P ChemAxon inchi InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17,19,22-23,27,29,41H,3-16,18,20-21,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b19-17-,23-22-,29-27-/t41-/m1/s1 ChemAxon inchikey VFSMZSWKKPWQQW-SGLNQUQJSA-N ChemAxon polar_surface_area 134.38 ChemAxon refractivity 221.96 ChemAxon polarizability 94.57 ChemAxon rotatable_bond_count 42 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 686794 Specdb::MsMs 686795 Specdb::MsMs 686796 Specdb::MsMs 689257 Specdb::MsMs 689258 Specdb::MsMs 689259 Specdb::MsMs 2363327 Specdb::MsMs 2363328 Specdb::MsMs 2363329 Specdb::MsMs 2370035 Specdb::MsMs 2370036 Specdb::MsMs 2370037 Specdb::MsMs 2569490 Specdb::MsMs 2569491 Specdb::MsMs 2569492 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 53479747