1.0 2016-09-30 23:40:47 UTC 2020-05-21 16:28:05 UTC BMDB0007609 BMDB07609 DG(22:0/22:1(13Z)/0:0) DG(44:1) Diacylglycerol(22:0/22:1) DAG(44:1) Diacylglycerol(44:1) Diglyceride Diacylglycerol DAG(22:0/22:1) 1-Behenoyl-2-erucoyl-sn-glycerol 1-Docosanoyl-2-(13Z-docosenoyl)-sn-glycerol DG(22:0/22:1) DG(22:0/22:1(13Z)/0:0) C47H90O5 735.2145 734.67882599 (2S)-1-(docosanoyloxy)-3-hydroxypropan-2-yl (13Z)-docos-13-enoate diacylglycerol [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C47H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,45,48H,3-17,19,21-44H2,1-2H3/b20-18-/t45-/m0/s1 NKSDJABUVNERTD-YNNWIYJUSA-N belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Primary alcohols 1,2-acyl-sn-glycerol Alcohol Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Aliphatic acyclic compounds Diacylglycerols Solid logp 10.85 ALOGPS logs -7.76 ALOGPS logp 16.98 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-1-(docosanoyloxy)-3-hydroxypropan-2-yl (13Z)-docos-13-enoate ChemAxon average_mass 735.2145 ChemAxon mono_mass 734.67882599 ChemAxon smiles [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C47H90O5 ChemAxon inchi InChI=1S/C47H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,45,48H,3-17,19,21-44H2,1-2H3/b20-18-/t45-/m0/s1 ChemAxon inchikey NKSDJABUVNERTD-YNNWIYJUSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 224.03 ChemAxon polarizability 99.53 ChemAxon rotatable_bond_count 45 ChemAxon acceptor_count 3 ChemAxon donor_count 1 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 De Novo Triacylglycerol Biosynthesis TG(22:0/22:1(13Z)/22:1(13Z)) SMP0076995 De Novo Triacylglycerol Biosynthesis TG(22:0/22:1(13Z)/22:2(13Z,16Z)) SMP0076996 De Novo Triacylglycerol Biosynthesis TG(22:0/22:1(13Z)/22:4(7Z,10Z,13Z,16Z)) SMP0076997 De Novo Triacylglycerol Biosynthesis TG(22:0/22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z)) SMP0076998 De Novo Triacylglycerol Biosynthesis TG(22:0/22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)) SMP0076999 De Novo Triacylglycerol Biosynthesis TG(22:0/22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) SMP0077000 De Novo Triacylglycerol Biosynthesis TG(22:0/22:1(13Z)/24:0) SMP0077001 De Novo Triacylglycerol Biosynthesis TG(22:0/22:1(13Z)/24:1(15Z)) SMP0077002 Phosphatidylcholine Biosynthesis PC(22:0/22:1(13Z)) SMP0080821 Phosphatidylethanolamine Biosynthesis PE(22:0/22:1(13Z)) SMP0082630 Specdb::CMs 767285 Specdb::CMs 767286 Specdb::MsMs 630346 Specdb::MsMs 630347 Specdb::MsMs 630348 Specdb::MsMs 2398377 Specdb::MsMs 2398378 Specdb::MsMs 2398379 Specdb::MsMs 2406050 Specdb::MsMs 2406051 Specdb::MsMs 2406052 Specdb::MsMs 2529786 Specdb::MsMs 2529787 Specdb::MsMs 2529788 Specdb::MsMs 2697444 Specdb::MsMs 2697445 Specdb::MsMs 2697446 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 9543930 BMDBP00391 Ethanolaminephosphotransferase 1 Q17QM4 SELENOI Enzyme BMDBP02834 Diacylglycerol O-acyltransferase 1 Q8MK44 DGAT1 Enzyme