1.0 2016-09-30 23:30:00 UTC 2020-05-21 16:27:32 UTC BMDB0007075 BMDB07075 DG(15:0/18:3(6Z,9Z,12Z)/0:0) DG(33:3) Diacylglycerol(15:0/18:3) Diglyceride 1-Pentadecanoyl-2-g-linolenoyl-sn-glycerol Diacylglycerol DAG(15:0/18:3) DG(15:0/18:3) Diacylglycerol(33:3) 1-Pentadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol DAG(33:3) DG(15:0/18:3(6Z,9Z,12Z)/0:0) C36H64O5 576.8904 576.475375158 (2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate diacylglycerol [H][C@](CO)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,34,37H,3-10,12,14-16,19-20,22,24-33H2,1-2H3/b13-11-,18-17-,23-21-/t34-/m0/s1 YTQRLPWDUKCRNO-MULSWCQISA-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 Solid logp 9.60 ALOGPS logs -7.58 ALOGPS logp 11.36 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate ChemAxon average_mass 576.8904 ChemAxon mono_mass 576.475375158 ChemAxon smiles [H][C@](CO)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C36H64O5 ChemAxon inchi InChI=1S/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,34,37H,3-10,12,14-16,19-20,22,24-33H2,1-2H3/b13-11-,18-17-,23-21-/t34-/m0/s1 ChemAxon inchikey YTQRLPWDUKCRNO-MULSWCQISA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 175.65 ChemAxon polarizability 73.24 ChemAxon rotatable_bond_count 32 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 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)) SMP0073661 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z)) SMP0073662 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z)) SMP0073663 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/20:0) SMP0073664 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/20:1(11Z)) SMP0073665 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/20:2(11Z,14Z)) SMP0073666 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)) SMP0073667 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)) SMP0073668 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) SMP0073669 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)) SMP0073670 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)) SMP0073671 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/22:0) SMP0073672 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/22:1(13Z)) SMP0073673 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/22:2(13Z,16Z)) SMP0073674 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) SMP0073675 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)) SMP0073676 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)) SMP0073677 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) SMP0073678 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/24:0) SMP0073679 De Novo Triacylglycerol Biosynthesis TG(15:0/18:3(6Z,9Z,12Z)/24:1(15Z)) SMP0073680 Phosphatidylcholine Biosynthesis PC(15:0/18:3(6Z,9Z,12Z)) SMP0080494 Phosphatidylethanolamine Biosynthesis PE(15:0/18:3(6Z,9Z,12Z)) SMP0082297 Specdb::CMs 39214 Specdb::CMs 282453 Specdb::CMs 377626 Specdb::MsMs 578347 Specdb::MsMs 578348 Specdb::MsMs 578349 Specdb::MsMs 2456136 Specdb::MsMs 2456137 Specdb::MsMs 2456138 Specdb::MsMs 2479126 Specdb::MsMs 2479127 Specdb::MsMs 2479128 Specdb::MsMs 2593816 Specdb::MsMs 2593817 Specdb::MsMs 2593818 Specdb::MsMs 2622953 Specdb::MsMs 2622954 Specdb::MsMs 2622955 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 53478005 BMDBP00391 Ethanolaminephosphotransferase 1 Q17QM4 SELENOI Enzyme BMDBP02834 Diacylglycerol O-acyltransferase 1 Q8MK44 DGAT1 Enzyme