1.0 2016-10-03 17:40:13 UTC 2020-05-11 19:39:26 UTC BMDB0009320 BMDB09320 PE(20:3(5Z,8Z,11Z)/16:1(9Z)) GPEtn(20:3/16:1) GPEtn(36:4) Phophatidylethanolamine(20:3/16:1) PE(20:3/16:1) PE(36:4) 1-Meadoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine 1-(5Z,8Z,11Z-Eicosatrienoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine Phophatidylethanolamine(36:4) PE(20:3(5Z,8Z,11Z)/16:1(9Z)) C41H74NO8P 740.0019 739.515204861 (2-aminoethoxy)[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid 2-aminoethoxy(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxyphosphinic acid [H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C41H74NO8P/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/h14,16-18,20,22,25,27,39H,3-13,15,19,21,23-24,26,28-38,42H2,1-2H3,(H,45,46)/b16-14-,18-17-,22-20-,27-25-/t39-/m1/s1 YAFUPYGISQQWLZ-XLLSESBPSA-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 8.62 ALOGPS logs -6.99 ALOGPS logp 10.78 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid ChemAxon average_mass 740.0019 ChemAxon mono_mass 739.515204861 ChemAxon smiles [H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C41H74NO8P ChemAxon inchi InChI=1S/C41H74NO8P/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/h14,16-18,20,22,25,27,39H,3-13,15,19,21,23-24,26,28-38,42H2,1-2H3,(H,45,46)/b16-14-,18-17-,22-20-,27-25-/t39-/m1/s1 ChemAxon inchikey YAFUPYGISQQWLZ-XLLSESBPSA-N ChemAxon polar_surface_area 134.38 ChemAxon refractivity 213.87 ChemAxon polarizability 88.52 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 687766 Specdb::MsMs 687767 Specdb::MsMs 687768 Specdb::MsMs 690229 Specdb::MsMs 690230 Specdb::MsMs 690231 Specdb::MsMs 2757612 Specdb::MsMs 2757613 Specdb::MsMs 2757614 Specdb::MsMs 3060193 Specdb::MsMs 3060194 Specdb::MsMs 3060195 Specdb::MsMs 3109617 Specdb::MsMs 3109618 Specdb::MsMs 3109619 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 53479746 FDB026510