1.0 2016-09-30 23:42:18 UTC 2020-05-11 18:35:29 UTC BMDB0007683 BMDB07683 DG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0) 1-Adrenoyl-2-linoleoyl-sn-glycerol DAG(22:4/18:2) DAG(22:4N6/18:2N6) DAG(22:4W6/18:2W6) DAG(40:6) DG(22:4/18:2) DG(22:4N6/18:2N6) DG(22:4W6/18:2W6) DG(40:6) Diacylglycerol Diacylglycerol(22:4/18:2) Diacylglycerol(22:4n6/18:2n6) Diacylglycerol(22:4W6/18:2W6) Diacylglycerol(40:6) Diglyceride 1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycerol DG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0) C43H72O5 669.0288 668.537975414 (2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate diacylglycerol [H][C@](CO)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C43H72O5/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/h11-14,17-19,21-23,25,27,41,44H,3-10,15-16,20,24,26,28-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,27-25-/t41-/m0/s1 PAEBSLIJYHGPGF-QBNBIVAASA-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 9.65 ALOGPS logs -7.74 ALOGPS logp 13.39 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate ChemAxon average_mass 669.0288 ChemAxon mono_mass 668.537975414 ChemAxon smiles [H][C@](CO)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C43H72O5 ChemAxon inchi InChI=1S/C43H72O5/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/h11-14,17-19,21-23,25,27,41,44H,3-10,15-16,20,24,26,28-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,27-25-/t41-/m0/s1 ChemAxon inchikey PAEBSLIJYHGPGF-QBNBIVAASA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 211.21 ChemAxon polarizability 83.69 ChemAxon rotatable_bond_count 36 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::MsMs 296134 Specdb::MsMs 296135 Specdb::MsMs 296136 Specdb::MsMs 337354 Specdb::MsMs 337355 Specdb::MsMs 337356 Specdb::MsMs 2589571 Specdb::MsMs 2589572 Specdb::MsMs 2589573 Specdb::MsMs 2696736 Specdb::MsMs 2696737 Specdb::MsMs 2696738 Specdb::MsMs 2981399 Specdb::MsMs 2981400 Specdb::MsMs 2981401 Specdb::MsMs 3021915 Specdb::MsMs 3021916 Specdb::MsMs 3021917 Specdb::CMs 13667 Specdb::CMs 701635 Specdb::CMs 701636 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 24766347 53478439 89805 FDB024876