1.0 2016-09-30 23:35:16 UTC 2020-05-11 18:30:40 UTC BMDB0007334 BMDB07334 DG(18:4(6Z,9Z,12Z,15Z)/18:1(9Z)/0:0) Diacylglycerol(18:4/18:1) DG(36:5) Diglyceride Diacylglycerol(36:5) DAG(36:5) Diacylglycerol 1-Stearidonoyl-2-oleoyl-sn-glycerol DAG(18:4/18:1) 1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-2-(9Z-octadecenoyl)-sn-glycerol DG(18:4/18:1) DG(18:4(6Z,9Z,12Z,15Z)/18:1(9Z)/0:0) C39H66O5 614.9383 614.491025222 (2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate diacylglycerol [H][C@](CO)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,37,40H,3-4,6,8-10,12,14-16,21-22,24,26-36H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-/t37-/m0/s1 XCLMBBCBHPZMPV-ONZYHZSESA-N belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 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 Diacylglycerol Dicarboxylic acid or derivatives Diradylglycerol Fatty acid ester Glycerolipid Hydrocarbon derivative Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Aliphatic acyclic compounds Diacylglycerols Solid logp 9.30 ALOGPS logs -7.57 ALOGPS logp 11.97 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate ChemAxon average_mass 614.9383 ChemAxon mono_mass 614.491025222 ChemAxon smiles [H][C@](CO)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C39H66O5 ChemAxon inchi InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,37,40H,3-4,6,8-10,12,14-16,21-22,24,26-36H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-/t37-/m0/s1 ChemAxon inchikey XCLMBBCBHPZMPV-ONZYHZSESA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 191.69 ChemAxon polarizability 78.04 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::MsMs 562420 Specdb::MsMs 562421 Specdb::MsMs 562422 Specdb::MsMs 2286385 Specdb::MsMs 2286386 Specdb::MsMs 2286387 Specdb::MsMs 2385191 Specdb::MsMs 2385192 Specdb::MsMs 2385193 Specdb::MsMs 2759186 Specdb::MsMs 2759187 Specdb::MsMs 2759188 Specdb::MsMs 2949633 Specdb::MsMs 2949634 Specdb::MsMs 2949635 Specdb::CMs 39345 Specdb::CMs 539229 Specdb::CMs 792674 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 53478163 88992