1.0 2016-09-30 23:41:41 UTC 2020-05-11 18:35:03 UTC BMDB0007652 BMDB07652 DG(22:2(13Z,16Z)/18:1(11Z)/0:0) Diglyceride DAG(40:3) Diacylglycerol(40:3) Diacylglycerol(22:2/18:1) Diacylglycerol 1-Docosadienoyl-2-vaccenoyl-sn-glycerol DG(40:3) DAG(22:2/18:1) 1-(13Z,16Z-Docosadienoyl)-2-(11Z-octadecenoyl)-sn-glycerol DG(22:2/18:1) DG(22:2(13Z,16Z)/18:1(11Z)/0:0) C43H78O5 675.0764 674.584925606 (2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate diacylglycerol [H][C@](CO)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC InChI=1S/C43H78O5/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/h11,13-14,16-17,19,41,44H,3-10,12,15,18,20-40H2,1-2H3/b13-11-,16-14-,19-17-/t41-/m0/s1 MHPCDUWJHJFMPG-DGEULWQDSA-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 10.51 ALOGPS logs -7.83 ALOGPS logp 14.47 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate ChemAxon average_mass 675.0764 ChemAxon mono_mass 674.584925606 ChemAxon smiles [H][C@](CO)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC ChemAxon formula C43H78O5 ChemAxon inchi InChI=1S/C43H78O5/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/h11,13-14,16-17,19,41,44H,3-10,12,15,18,20-40H2,1-2H3/b13-11-,16-14-,19-17-/t41-/m0/s1 ChemAxon inchikey MHPCDUWJHJFMPG-DGEULWQDSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 207.86 ChemAxon polarizability 87.87 ChemAxon rotatable_bond_count 39 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 714933 Specdb::CMs 714934 Specdb::MsMs 597658 Specdb::MsMs 597659 Specdb::MsMs 597660 Specdb::MsMs 2728654 Specdb::MsMs 2728655 Specdb::MsMs 2728656 Specdb::MsMs 2752591 Specdb::MsMs 2752592 Specdb::MsMs 2752593 Specdb::MsMs 2767151 Specdb::MsMs 2767152 Specdb::MsMs 2767153 Specdb::MsMs 2912204 Specdb::MsMs 2912205 Specdb::MsMs 2912206 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 53478412