1.0 2016-10-03 17:33:25 UTC 2020-05-11 19:34:48 UTC BMDB0008985 BMDB08985 PE(16:1(9Z)/P-18:1(9Z)) 1-Palmitoleoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphoethanolamine GPEtn(16:1/18:1) GPEtn(16:1n7/18:1n9) GPEtn(16:1W7/18:1W9) GPEtn(34:2) PE(16:1/18:1) PE(16:1N7/18:1N9) PE(16:1W7/18:1W9) PE(34:2) Phophatidylethanolamine(16:1/18:1) Phophatidylethanolamine(16:1n7/18:1n9) Phophatidylethanolamine(16:1W7/18:1W9) Phophatidylethanolamine(34:2) (2-Aminoethoxy)[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinate C39H74NO7P 699.9811 699.520290239 (2-aminoethoxy)[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid 2-aminoethoxy(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxyphosphinic acid [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16-18,31,34,38H,3-13,15,19-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b16-14-,18-17-,34-31-/t38-/m1/s1 KVMOASQARMCFEX-OBEJFMRTSA-N belongs to the class of organic compounds known as glycerophosphoethanolamines. These are glycerolipids characterized by an ethanolamine ester of glycerophosphoric acid. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophosphoethanolamines 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 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 Sn-glycero-3-phosphoethanolamine Aliphatic acyclic compounds Solid logp 8.97 ALOGPS logs -6.89 ALOGPS logp 11.01 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid ChemAxon average_mass 699.9811 ChemAxon mono_mass 699.520290239 ChemAxon smiles [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC ChemAxon formula C39H74NO7P ChemAxon inchi InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16-18,31,34,38H,3-13,15,19-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b16-14-,18-17-,34-31-/t38-/m1/s1 ChemAxon inchikey KVMOASQARMCFEX-OBEJFMRTSA-N ChemAxon polar_surface_area 117.31 ChemAxon refractivity 202.78 ChemAxon polarizability 85.61 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 14955 Specdb::MsMs 299134 Specdb::MsMs 299135 Specdb::MsMs 299136 Specdb::MsMs 341056 Specdb::MsMs 341057 Specdb::MsMs 341058 Specdb::MsMs 2424724 Specdb::MsMs 2424725 Specdb::MsMs 2424726 Specdb::MsMs 2510092 Specdb::MsMs 2510093 Specdb::MsMs 2510094 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 24768471 53479608 FDB026175 C00350