1.0 2016-09-30 23:38:40 UTC 2020-05-11 18:33:01 UTC BMDB0007504 BMDB07504 DG(20:4(5Z,8Z,11Z,14Z)/16:0/0:0) DG(20:4/16:0) DG(36:4) Diglyceride Diacylglycerol Diacylglycerol(36:4) DAG(20:4/16:0) Diacylglycerol(20:4/16:0) DAG(36:4) 1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-hexadecanoyl-sn-glycerol 1-Arachidonoyl-2-palmitoyl-sn-glycerol DG(20:4(5Z,8Z,11Z,14Z)/16:0/0:0) C39H68O5 616.9542 616.506675286 (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate diacylglycerol [H][C@](CO)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,37,40H,3-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3/b13-11-,18-17-,22-20-,27-25-/t37-/m0/s1 MPIXRXDQNLLCPW-HOXKCEEVSA-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 Solid logp 9.86 ALOGPS logs -7.58 ALOGPS logp 12.33 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate ChemAxon average_mass 616.9542 ChemAxon mono_mass 616.506675286 ChemAxon smiles [H][C@](CO)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C39H68O5 ChemAxon inchi InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,37,40H,3-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3/b13-11-,18-17-,22-20-,27-25-/t37-/m0/s1 ChemAxon inchikey MPIXRXDQNLLCPW-HOXKCEEVSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 190.57 ChemAxon polarizability 78.08 ChemAxon rotatable_bond_count 34 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 Specdb::CMs 12803 Specdb::CMs 39378 Specdb::CMs 540908 Specdb::CMs 792725 Specdb::MsMs 294115 Specdb::MsMs 294116 Specdb::MsMs 294117 Specdb::MsMs 334753 Specdb::MsMs 334754 Specdb::MsMs 334755 Specdb::MsMs 2354772 Specdb::MsMs 2354773 Specdb::MsMs 2354774 Specdb::MsMs 2474702 Specdb::MsMs 2474703 Specdb::MsMs 2474704 Specdb::MsMs 2667088 Specdb::MsMs 2667089 Specdb::MsMs 2667090 Specdb::MsMs 3011822 Specdb::MsMs 3011823 Specdb::MsMs 3011824 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 89682 53478290