1.0 2016-10-03 18:17:53 UTC 2020-05-11 19:51:55 UTC BMDB0011405 BMDB11405 PE(P-18:1(11Z)/16:1(9Z)) 1-(1-Enyl-vaccenoyl)-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine (2-Aminoethoxy)[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinate 1-(1Z,11Z-Octadecadienyl)-2-palmitoleoyl-gpe 1-(1Z,11Z-Octadecadienyl)-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine 1-(1Z,11Z-Octadecadienyl)-2-palmitoleoyl-sn-glycero-phosphatidylethanolamine GPE(18:2/16:1) GPE(34:3) GPE(O-18:2(1Z,11Z)/16:1(9Z)) GPE(O-18:2(1Z,11Z)/16:1n7) GPE(O-18:2(1Z,11Z)/16:1W7) GPE(p-18:1(11Z)/16:1(9Z)) GPE(p-18:1(11Z)/16:1n7) GPE(p-18:1(11Z)/16:1W7) GPEtn(18:2/16:1) GPEtn(34:3) GPEtn(O-18:2(1Z,11Z)/16:1(9Z)) GPEtn(O-18:2(1Z,11Z)/16:1n7) GPEtn(O-18:2(1Z,11Z)/16:1W7) GPEtn(p-18:1(11Z)/16:1(9Z)) GPEtn(p-18:1(11Z)/16:1n7) GPEtn(p-18:1(11Z)/16:1W7) PE(18:2/16:1) PE(34:3) PE(O-18:2(1Z,11Z)/16:1(9Z)) PE(O-18:2(1Z,11Z)/16:1N7) PE(O-18:2(1Z,11Z)/16:1W7) PE(P-18:1(11Z)/16:1N7) PE(P-18:1(11Z)/16:1W7) Phosphatidylethanolamine(18:2/16:1) Phosphatidylethanolamine(34:3) Phosphatidylethanolamine(O-18:2(1Z,11Z)/16:1(9Z)) Phosphatidylethanolamine(O-18:2(1Z,11Z)/16:1n7) Phosphatidylethanolamine(O-18:2(1Z,11Z)/16:1W7) Phosphatidylethanolamine(p-18:1(11Z)/16:1(9Z)) Phosphatidylethanolamine(p-18:1(11Z)/16:1n7) Phosphatidylethanolamine(p-18:1(11Z)/16:1W7) C39H74NO7P 699.9811 699.520290239 (2-aminoethoxy)[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid 2-aminoethoxy(2R)-2-[(9Z)-hexadec-9-enoyloxy]-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)CCCCCCC\C=C/CCCCCC InChI=1S/C39H74NO7P/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/h13-16,31,34,38H,3-12,17-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b15-13-,16-14-,34-31-/t38-/m1/s1 VOXTUTPXXDMGBT-KTHSIHKKSA-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 8.94 ALOGPS logs -6.88 ALOGPS logp 11.01 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid ChemAxon average_mass 699.9811 ChemAxon mono_mass 699.520290239 ChemAxon smiles [H][C@@](CO\C=C/CCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C39H74NO7P ChemAxon inchi InChI=1S/C39H74NO7P/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/h13-16,31,34,38H,3-12,17-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b15-13-,16-14-,34-31-/t38-/m1/s1 ChemAxon inchikey VOXTUTPXXDMGBT-KTHSIHKKSA-N ChemAxon polar_surface_area 117.31 ChemAxon refractivity 202.78 ChemAxon polarizability 85.24 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::MsMs 2696307 Specdb::MsMs 2696308 Specdb::MsMs 2696309 Specdb::MsMs 2982665 Specdb::MsMs 2982666 Specdb::MsMs 2982667 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 24769289 53480865