1.0 2020-03-26 13:14:45 UTC 2020-04-22 20:21:18 UTC BMDB0109562 TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) Triacylglycerol TG(22:6/24:1/22:6) TG(68:13) 1-Docosahexaenoyl-2-nervonoyl-3-docosahexaenoyl-glycerol TAG(68:13) TAG(22:6/24:1/22:6) Tracylglycerol(68:13) Triglyceride 1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-2-(15Z-tetracosanoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol Tracylglycerol(22:6/24:1/22:6) TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) C71H112O6 1061.6454 1060.845891316 1,3-bis[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propan-2-yl (15Z)-tetracos-15-enoate 1,3-bis[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propan-2-yl (15Z)-tetracos-15-enoate [H]C(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C71H112O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,25-30,36-37,39-40,45-46,48-49,54-55,57-58,68H,4-7,10,13-16,19,22-24,31-35,38,41-44,47,50-53,56,59-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,40-37-,48-45-,49-46-,57-54-,58-55- USQBZXJHZRZHKU-FDANJWNTSA-N belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Triacylglycerols Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Tricarboxylic acids and derivatives Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp 10.31 ALOGPS logs -8.19 ALOGPS logp 23.11 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 1,3-bis[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propan-2-yl (15Z)-tetracos-15-enoate ChemAxon average_mass 1061.6454 ChemAxon mono_mass 1060.845891316 ChemAxon smiles [H]C(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C71H112O6 ChemAxon inchi InChI=1S/C71H112O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,25-30,36-37,39-40,45-46,48-49,54-55,57-58,68H,4-7,10,13-16,19,22-24,31-35,38,41-44,47,50-53,56,59-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,40-37-,48-45-,49-46-,57-54-,58-55- ChemAxon inchikey USQBZXJHZRZHKU-FDANJWNTSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 347.83 ChemAxon polarizability 132.71 ChemAxon rotatable_bond_count 57 ChemAxon acceptor_count 3 ChemAxon donor_count 0 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 648034 Specdb::MsMs 648035 Specdb::MsMs 648036 Specdb::MsMs 2429434 Specdb::MsMs 2429435 Specdb::MsMs 2429436 Specdb::MsMs 2694918 Specdb::MsMs 2694919 Specdb::MsMs 2694920 Specdb::MsMs 2857053 Specdb::MsMs 2857054 Specdb::MsMs 2857055 Specdb::MsMs 2875223 Specdb::MsMs 2875224 Specdb::MsMs 2875225 Specdb::MsMs 2987681 Specdb::MsMs 2987682 Specdb::MsMs 2987683 131766412