1.0 2016-09-30 23:40:32 UTC 2020-05-11 18:34:18 UTC BMDB0007597 BMDB07597 DG(22:0/18:3(6Z,9Z,12Z)/0:0) 1-Behenoyl-2-g-linolenoyl-sn-glycerol DG(22:0/18:3) Diacylglycerol(40:3) Diglyceride Diacylglycerol(22:0/18:3) Diacylglycerol DG(40:3) DAG(22:0/18:3) 1-Docosanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol DAG(40:3) DG(22:0/18:3(6Z,9Z,12Z)/0:0) C43H78O5 675.0764 674.584925606 (2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl docosanoate diacylglycerol [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC 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/h12,14,18,23,28,30,41,44H,3-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3/b14-12-,23-18-,30-28-/t41-/m0/s1 YLRMUYBMZOKJDS-IEMZNRPDSA-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 10.58 ALOGPS logs -7.82 ALOGPS logp 14.47 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 docosanoate ChemAxon average_mass 675.0764 ChemAxon mono_mass 674.584925606 ChemAxon smiles [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC 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/h12,14,18,23,28,30,41,44H,3-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3/b14-12-,23-18-,30-28-/t41-/m0/s1 ChemAxon inchikey YLRMUYBMZOKJDS-IEMZNRPDSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 207.86 ChemAxon polarizability 88.29 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 714927 Specdb::CMs 714928 Specdb::MsMs 579235 Specdb::MsMs 579236 Specdb::MsMs 579237 Specdb::MsMs 2308146 Specdb::MsMs 2308147 Specdb::MsMs 2308148 Specdb::MsMs 2653607 Specdb::MsMs 2653608 Specdb::MsMs 2653609 Specdb::MsMs 2712914 Specdb::MsMs 2712915 Specdb::MsMs 2712916 Specdb::MsMs 3027369 Specdb::MsMs 3027370 Specdb::MsMs 3027371 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 53478368