1.0 2016-10-03 18:17:52 UTC 2020-05-11 19:51:54 UTC BMDB0011404 BMDB11404 PE(P-18:1(11Z)/16:0) 1-(1-Enyl-vaccenoyl)-2-palmitoyl-sn-glycero-3-phosphoethanolamine PE(P-18:1(11Z)/16:0) 1-(1Z,11Z-Octadecadienyl)-2-palmitoyl-gpe 1-(1Z,11Z-Octadecadienyl)-2-palmitoyl-sn-glycero-3-phosphoethanolamine 1-(1Z,11Z-Octadecadienyl)-2-palmitoyl-sn-glycero-phosphatidylethanolamine GPE(18:2/16:0) GPE(34:2) GPE(O-18:2(1Z,11Z)/16:0) GPE(p-18:1(11Z)/16:0) GPEtn(18:2/16:0) GPEtn(34:2) GPEtn(O-18:2(1Z,11Z)/16:0) GPEtn(p-18:1(11Z)/16:0) PE(18:2/16:0) PE(34:2) PE(O-18:2(1Z,11Z)/16:0) Phosphatidylethanolamine(18:2/16:0) Phosphatidylethanolamine(34:2) Phosphatidylethanolamine(O-18:2(1Z,11Z)/16:0) Phosphatidylethanolamine(p-18:1(11Z)/16:0) C39H76NO7P 701.997 701.535940303 (2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid 2-aminoethoxy(2R)-2-(hexadecanoyloxy)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxyphosphinic acid [H][C@@](CO\C=C/CCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,31,34,38H,3-12,14,16-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b15-13-,34-31-/t38-/m1/s1 MYXWLPFBAVVSPF-NHGOJEJISA-N belongs to the class of organic compounds known as 1-(1z-alkenyl),2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one 1Z-alkenyl chain attached through an ether linkage at the O1-position. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-(1Z-alkenyl),2-acylglycerophosphoethanolamines Amino acids and derivatives Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Fatty acid esters Glycerol vinyl ethers Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Phosphoethanolamines 1-(1z-alkenyl),2-acylglycerophosphoethanolamine Aliphatic acyclic compound Alkyl phosphate Amine Amino acid or derivatives Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl phosphate Fatty acid ester Fatty acyl Glycerol vinyl ether Hydrocarbon derivative Monocarboxylic acid or derivatives 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 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine Solid logp 9.03 ALOGPS logs -6.95 ALOGPS logp 11.37 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid ChemAxon average_mass 701.997 ChemAxon mono_mass 701.535940303 ChemAxon smiles [H][C@@](CO\C=C/CCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C39H76NO7P ChemAxon inchi InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,31,34,38H,3-12,14,16-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b15-13-,34-31-/t38-/m1/s1 ChemAxon inchikey MYXWLPFBAVVSPF-NHGOJEJISA-N ChemAxon polar_surface_area 117.31 ChemAxon refractivity 201.66 ChemAxon polarizability 86.95 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 321058 Specdb::MsMs 321059 Specdb::MsMs 321060 Specdb::MsMs 368590 Specdb::MsMs 368591 Specdb::MsMs 368592 Specdb::MsMs 2446150 Specdb::MsMs 2446151 Specdb::MsMs 2446152 Specdb::MsMs 2516190 Specdb::MsMs 2516191 Specdb::MsMs 2516192 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 24769288 85019 53480864