1.0 2016-09-30 23:44:39 UTC 2020-05-11 18:37:06 UTC BMDB0007800 BMDB07800 DG(24:0/18:3(6Z,9Z,12Z)/0:0) 1-Lignoceroyl-2-g-linolenoyl-sn-glycerol 1-Lignoceroyl-2-gamma-linolenoyl-sn-glycerol DAG(24:0/18:3) DAG(24:0/18:3N6) DAG(24:0/18:3W6) DAG(42:3) DG(24:0/18:3) DG(24:0/18:3N6) DG(24:0/18:3W6) DG(42:3) Diacylglycerol Diacylglycerol(24:0/18:3) Diacylglycerol(24:0/18:3n6) Diacylglycerol(24:0/18:3W6) Diacylglycerol(42:3) Diglyceride 1-Tetracosanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol DG(24:0/18:3(6Z,9Z,12Z)/0:0) C45H82O5 703.1296 702.616225734 (2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl tetracosanoate diacylglycerol [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,30,32,43,46H,3-11,13,15-17,19-24,26-29,31,33-42H2,1-2H3/b14-12-,25-18-,32-30-/t43-/m0/s1 NUOJGLPEAPUTSD-LCRKKDPZSA-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 10.74 ALOGPS logs -7.85 ALOGPS logp 15.36 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 tetracosanoate ChemAxon average_mass 703.1296 ChemAxon mono_mass 702.616225734 ChemAxon smiles [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C45H82O5 ChemAxon inchi InChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,30,32,43,46H,3-11,13,15-17,19-24,26-29,31,33-42H2,1-2H3/b14-12-,25-18-,32-30-/t43-/m0/s1 ChemAxon inchikey NUOJGLPEAPUTSD-LCRKKDPZSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 217.06 ChemAxon polarizability 92.57 ChemAxon rotatable_bond_count 41 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 749646 Specdb::CMs 749647 Specdb::MsMs 627190 Specdb::MsMs 627191 Specdb::MsMs 627192 Specdb::MsMs 2344805 Specdb::MsMs 2344806 Specdb::MsMs 2344807 Specdb::MsMs 2591245 Specdb::MsMs 2591246 Specdb::MsMs 2591247 Specdb::MsMs 2824726 Specdb::MsMs 2824727 Specdb::MsMs 2824728 Specdb::MsMs 3010929 Specdb::MsMs 3010930 Specdb::MsMs 3010931 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 24766458 53478550 FDB024993