1.0 2016-10-03 18:18:45 UTC 2020-05-11 19:52:31 UTC BMDB0011452 BMDB11452 PE(P-18:1(9Z)/20:4(8Z,11Z,14Z,17Z)) 1-(1-Enyl-oleoyl)-2-eicsoate 1-(1-Enyl-oleoyl)-2-eicsoatetraenoyl-sn-glycero-3-phosphoethanolamine 1-(1-Enyl-oleoyl)-2-eicsoic acid (2-Aminoethoxy)[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinate 1-(1Z,9Z-Octadecadienyl)-2-eicosatetraenoyl-gpe 1-(1Z,9Z-Octadecadienyl)-2-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine 1-(1Z,9Z-Octadecadienyl)-2-eicosatetraenoyl-sn-glycero-phosphatidylethanolamine GPE(18:2/20:4) GPE(38:6) GPE(O-18:2(1Z,9Z)/20:4(8Z,11Z,14Z,17Z)) GPE(O-18:2(1Z,9Z)/20:4n3) GPE(O-18:2(1Z,9Z)/20:4W3) GPE(p-18:1(9Z)/20:4(8Z,11Z,14Z,17Z)) GPE(p-18:1(9Z)/20:4n3) GPE(p-18:1(9Z)/20:4W3) GPEtn(18:2/20:4) GPEtn(38:6) GPEtn(O-18:2(1Z,9Z)/20:4(8Z,11Z,14Z,17Z)) GPEtn(O-18:2(1Z,9Z)/20:4n3) GPEtn(O-18:2(1Z,9Z)/20:4W3) GPEtn(p-18:1(9Z)/20:4(8Z,11Z,14Z,17Z)) GPEtn(p-18:1(9Z)/20:4n3) GPEtn(p-18:1(9Z)/20:4W3) PE(18:2/20:4) PE(38:6) PE(O-18:2(1Z,9Z)/20:4(8Z,11Z,14Z,17Z)) PE(O-18:2(1Z,9Z)/20:4N3) PE(O-18:2(1Z,9Z)/20:4W3) PE(P-18:1(9Z)/20:4N3) PE(P-18:1(9Z)/20:4W3) Phosphatidylethanolamine(18:2/20:4) Phosphatidylethanolamine(38:6) Phosphatidylethanolamine(O-18:2(1Z,9Z)/20:4(8Z,11Z,14Z,17Z)) Phosphatidylethanolamine(O-18:2(1Z,9Z)/20:4n3) Phosphatidylethanolamine(O-18:2(1Z,9Z)/20:4W3) Phosphatidylethanolamine(p-18:1(9Z)/20:4(8Z,11Z,14Z,17Z)) Phosphatidylethanolamine(p-18:1(9Z)/20:4n3) Phosphatidylethanolamine(p-18:1(9Z)/20:4W3) C43H76NO7P 750.0398 749.535940303 (2-aminoethoxy)[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid 2-aminoethoxy(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxyphosphinic acid [H][C@@](CO\C=C/CCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,20-18-,24-22-,38-35-/t42-/m1/s1 UIOPUEZHKHUYIV-ZAJUHDLGSA-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 Solid logp 9.14 ALOGPS logs -7.04 ALOGPS logp 11.7 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid ChemAxon average_mass 750.0398 ChemAxon mono_mass 749.535940303 ChemAxon smiles [H][C@@](CO\C=C/CCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C43H76NO7P ChemAxon inchi InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,20-18-,24-22-,38-35-/t42-/m1/s1 ChemAxon inchikey UIOPUEZHKHUYIV-ZAJUHDLGSA-N ChemAxon polar_surface_area 117.31 ChemAxon refractivity 224.53 ChemAxon polarizability 90.48 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 2746294 Specdb::MsMs 2746295 Specdb::MsMs 2746296 Specdb::MsMs 2931819 Specdb::MsMs 2931820 Specdb::MsMs 2931821 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 24769336 53480909 FDB028175