1.0 2016-09-30 23:43:54 UTC 2020-05-11 18:36:35 UTC BMDB0007763 BMDB07763 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)/0:0) 1-Docosahexaenoyl-2-myristoleoyl-sn-glycerol Diglyceride Diacylglycerol(36:7) Diacylglycerol(22:6/14:1) DG(36:7) DAG(22:6/14:1) Diacylglycerol DAG(36:7) 1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-2-(9Z-tetradecenoyl)-sn-glycerol DG(22:6/14:1) DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)/0:0) C39H62O5 610.9066 610.459725094 (2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate diacylglycerol [H][C@](CO)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC InChI=1S/C39H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,27,29,37,40H,3-4,6,8-9,14-15,18,21,23,25-26,28,30-36H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,29-27-/t37-/m0/s1 XBMDITLCJKLCKN-GYBWFKAVSA-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 8.30 ALOGPS logs -7.40 ALOGPS logp 11.25 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 610.9066 ChemAxon mono_mass 610.459725094 ChemAxon smiles [H][C@](CO)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC ChemAxon formula C39H62O5 ChemAxon inchi InChI=1S/C39H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,27,29,37,40H,3-4,6,8-9,14-15,18,21,23,25-26,28,30-36H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,29-27-/t37-/m0/s1 ChemAxon inchikey XBMDITLCJKLCKN-GYBWFKAVSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 193.92 ChemAxon polarizability 74.19 ChemAxon rotatable_bond_count 31 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 635809 Specdb::MsMs 635810 Specdb::MsMs 635811 Specdb::MsMs 2373960 Specdb::MsMs 2373961 Specdb::MsMs 2373962 Specdb::MsMs 2458148 Specdb::MsMs 2458149 Specdb::MsMs 2458150 Specdb::MsMs 2564820 Specdb::MsMs 2564821 Specdb::MsMs 2564822 Specdb::MsMs 2846261 Specdb::MsMs 2846262 Specdb::MsMs 2846263 Specdb::CMs 39403 Specdb::CMs 516286 Specdb::CMs 792387 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 53478514 FDB024956