1.0 2016-09-30 23:45:33 UTC 2020-05-11 18:37:42 UTC BMDB0007843 BMDB07843 DG(24:1(15Z)/22:4(7Z,10Z,13Z,16Z)/0:0) 1-Nervonoyl-2-adrenoyl-sn-glycerol DAG(24:1/22:4) DAG(24:1N9/22:4N6) DAG(24:1W9/22:4W6) DAG(46:5) DG(24:1/22:4) DG(24:1N9/22:4N6) DG(24:1W9/22:4W6) DG(46:5) Diacylglycerol Diacylglycerol(24:1/22:4) Diacylglycerol(24:1n9/22:4n6) Diacylglycerol(24:1W9/22:4W6) Diacylglycerol(46:5) Diglyceride 1-(15Z-Tetracosanoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol DG(24:1(15Z)/22:4(7Z,10Z,13Z,16Z)/0:0) C49H86O5 755.2041 754.647525862 (2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-hydroxypropyl (15Z)-tetracos-15-enoate diacylglycerol [H][C@](CO)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C49H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,28,32,34,47,50H,3-11,13,15-16,21-24,26-27,29-31,33,35-46H2,1-2H3/b14-12-,19-17-,20-18-,28-25-,34-32-/t47-/m0/s1 QIUIBIHYYDTLAA-LCECCWKOSA-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 10.73 ALOGPS logs -7.88 ALOGPS logp 16.42 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-hydroxypropyl (15Z)-tetracos-15-enoate ChemAxon average_mass 755.2041 ChemAxon mono_mass 754.647525862 ChemAxon smiles [H][C@](CO)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C49H86O5 ChemAxon inchi InChI=1S/C49H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,28,32,34,47,50H,3-11,13,15-16,21-24,26-27,29-31,33,35-46H2,1-2H3/b14-12-,19-17-,20-18-,28-25-,34-32-/t47-/m0/s1 ChemAxon inchikey QIUIBIHYYDTLAA-LCECCWKOSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 237.7 ChemAxon polarizability 97.94 ChemAxon rotatable_bond_count 43 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 780114 Specdb::CMs 780115 Specdb::MsMs 602041 Specdb::MsMs 602042 Specdb::MsMs 602043 Specdb::MsMs 2267226 Specdb::MsMs 2267227 Specdb::MsMs 2267228 Specdb::MsMs 2485839 Specdb::MsMs 2485840 Specdb::MsMs 2485841 Specdb::MsMs 3071493 Specdb::MsMs 3071494 Specdb::MsMs 3071495 Specdb::MsMs 3088810 Specdb::MsMs 3088811 Specdb::MsMs 3088812 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 24766501 53478593 FDB025036