1.0 2016-10-03 17:32:06 UTC 2020-05-11 19:33:55 UTC BMDB0008922 BMDB08922 PE(16:0/15:0) PE(31:0) GPEtn(16:0/15:0) Phophatidylethanolamine(16:0/15:0) 1-Palmitoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine GPEtn(31:0) 1-Hexadecanoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine Phophatidylethanolamine(31:0) PE(16:0/15:0) C36H72NO8P 677.945 677.49955528 (2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-(pentadecanoyloxy)propoxy]phosphinic acid 2-aminoethoxy((2R)-3-(hexadecanoyloxy)-2-(pentadecanoyloxy)propoxy)phosphinic acid [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC InChI=1S/C36H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33,37H2,1-2H3,(H,40,41)/t34-/m1/s1 JMDKMIIPLXAHQG-UUWRZZSWSA-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 7.84 ALOGPS logs -6.80 ALOGPS logp 10.01 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-(pentadecanoyloxy)propoxy]phosphinic acid ChemAxon average_mass 677.945 ChemAxon mono_mass 677.49955528 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C36H72NO8P ChemAxon inchi InChI=1S/C36H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33,37H2,1-2H3,(H,40,41)/t34-/m1/s1 ChemAxon inchikey JMDKMIIPLXAHQG-UUWRZZSWSA-N ChemAxon polar_surface_area 134.38 ChemAxon refractivity 186.4 ChemAxon polarizability 83.41 ChemAxon rotatable_bond_count 38 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::CMs 212092 Specdb::MsMs 687487 Specdb::MsMs 687488 Specdb::MsMs 687489 Specdb::MsMs 689950 Specdb::MsMs 689951 Specdb::MsMs 689952 Specdb::MsMs 2374673 Specdb::MsMs 2374674 Specdb::MsMs 2374675 Specdb::MsMs 2379258 Specdb::MsMs 2379259 Specdb::MsMs 2379260 Specdb::MsMs 2560683 Specdb::MsMs 2560684 Specdb::MsMs 2560685 Specdb::NmrOneD 289975 Specdb::NmrOneD 289976 Specdb::NmrOneD 289977 Specdb::NmrOneD 289978 Specdb::NmrOneD 289979 Specdb::NmrOneD 289980 Specdb::NmrOneD 289981 Specdb::NmrOneD 289982 Specdb::NmrOneD 289983 Specdb::NmrOneD 289984 Specdb::NmrOneD 289985 Specdb::NmrOneD 289986 Specdb::NmrOneD 289987 Specdb::NmrOneD 289988 Specdb::NmrOneD 289989 Specdb::NmrOneD 289990 Specdb::NmrOneD 289991 Specdb::NmrOneD 289992 Specdb::NmrOneD 289993 Specdb::NmrOneD 289994 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 52924926 FDB026112