1.0 2016-10-03 17:40:53 UTC 2020-05-11 19:39:53 UTC BMDB0009352 BMDB09352 PE(20:3(8Z,11Z,14Z)/16:0) GPEtn(20:3/16:0) PE(20:3/16:0) 1-Homo-g-linolenoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine Phophatidylethanolamine(36:3) Phophatidylethanolamine(20:3/16:0) GPEtn(36:3) 1-(8Z,11Z,14Z-Eicosatrienoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine PE(36:3) PE(20:3(8Z,11Z,14Z)/16:0) C41H76NO8P 742.0178 741.530854925 (2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid 2-aminoethoxy(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxyphosphinic acid [H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,39H,3-10,12,14-16,19,21,23-38,42H2,1-2H3,(H,45,46)/b13-11-,18-17-,22-20-/t39-/m1/s1 UMJNPEIBPLXICQ-CISNCOODSA-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 8.76 ALOGPS logs -7.05 ALOGPS logp 11.14 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid ChemAxon average_mass 742.0178 ChemAxon mono_mass 741.530854925 ChemAxon smiles [H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C41H76NO8P ChemAxon inchi InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,39H,3-10,12,14-16,19,21,23-38,42H2,1-2H3,(H,45,46)/b13-11-,18-17-,22-20-/t39-/m1/s1 ChemAxon inchikey UMJNPEIBPLXICQ-CISNCOODSA-N ChemAxon polar_surface_area 134.38 ChemAxon refractivity 212.76 ChemAxon polarizability 89.58 ChemAxon rotatable_bond_count 40 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 686812 Specdb::MsMs 686813 Specdb::MsMs 686814 Specdb::MsMs 689275 Specdb::MsMs 689276 Specdb::MsMs 689277 Specdb::MsMs 2466812 Specdb::MsMs 2466813 Specdb::MsMs 2466814 Specdb::MsMs 2496215 Specdb::MsMs 2496216 Specdb::MsMs 2496217 Specdb::MsMs 2586859 Specdb::MsMs 2586860 Specdb::MsMs 2586861 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 52924609