1.0 2016-09-30 23:44:04 UTC 2020-05-11 18:36:42 UTC BMDB0007771 BMDB07771 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)/0:0) Diacylglycerol(22:6/18:3) Diglyceride DG(22:6/18:3) Diacylglycerol(40:9) Diacylglycerol DAG(22:6/18:3) 1-Docosahexaenoyl-2-g-linolenoyl-sn-glycerol DG(40:9) 1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol DAG(40:9) DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)/0:0) C43H66O5 662.9811 662.491025222 (2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]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)CCCC\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C43H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,25,27-28,30-31,33,41,44H,3-4,6,8-10,15-16,20,24,26,29,32,34-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t41-/m0/s1 RTAMDSKHHWGJMG-HVANBCJVSA-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 8.40 ALOGPS logs -7.43 ALOGPS logp 12.3 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 662.9811 ChemAxon mono_mass 662.491025222 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)CCCC\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C43H66O5 ChemAxon inchi InChI=1S/C43H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,25,27-28,30-31,33,41,44H,3-4,6,8-10,15-16,20,24,26,29,32,34-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t41-/m0/s1 ChemAxon inchikey RTAMDSKHHWGJMG-HVANBCJVSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 214.56 ChemAxon polarizability 80.15 ChemAxon rotatable_bond_count 33 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 675471 Specdb::CMs 675472 Specdb::MsMs 654994 Specdb::MsMs 654995 Specdb::MsMs 654996 Specdb::MsMs 2771957 Specdb::MsMs 2771958 Specdb::MsMs 2771959 Specdb::MsMs 2814568 Specdb::MsMs 2814569 Specdb::MsMs 2814570 Specdb::MsMs 2910290 Specdb::MsMs 2910291 Specdb::MsMs 2910292 Specdb::MsMs 2927296 Specdb::MsMs 2927297 Specdb::MsMs 2927298 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 53478522 FDB024964