1.0 2016-09-30 23:44:08 UTC 2020-05-11 18:36:45 UTC BMDB0007775 BMDB07775 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)/0:0) DG(42:7) 1-Docosahexaenoyl-2-eicosenoyl-sn-glycerol DG(22:6/20:1) Diacylglycerol(22:6/20:1) Diglyceride DAG(22:6/20:1) Diacylglycerol Diacylglycerol(42:7) DAG(42:7) 1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-2-(11-eicosenoyl)-sn-glycerol DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)/0:0) C45H74O5 695.0661 694.553625478 (2S)-3-hydroxy-2-[(11Z)-icos-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate diacylglycerol [H][C@](CO)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC InChI=1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,27,29,33,35,43,46H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,29-27-,35-33-/t43-/m0/s1 BLHHWMIUSFZRBK-SOCOUZEWSA-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 9.62 ALOGPS logs -7.78 ALOGPS logp 13.92 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-3-hydroxy-2-[(11Z)-icos-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 695.0661 ChemAxon mono_mass 694.553625478 ChemAxon smiles [H][C@](CO)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C45H74O5 ChemAxon inchi InChI=1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,27,29,33,35,43,46H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,29-27-,35-33-/t43-/m0/s1 ChemAxon inchikey BLHHWMIUSFZRBK-SOCOUZEWSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 221.53 ChemAxon polarizability 86.97 ChemAxon rotatable_bond_count 37 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 745124 Specdb::CMs 745125 Specdb::MsMs 672787 Specdb::MsMs 672788 Specdb::MsMs 672789 Specdb::MsMs 2450044 Specdb::MsMs 2450045 Specdb::MsMs 2450046 Specdb::MsMs 2486175 Specdb::MsMs 2486176 Specdb::MsMs 2486177 Specdb::MsMs 2566511 Specdb::MsMs 2566512 Specdb::MsMs 2566513 Specdb::MsMs 3067025 Specdb::MsMs 3067026 Specdb::MsMs 3067027 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 53478526