1.0 2020-03-26 02:15:50 UTC 2020-04-22 19:32:27 UTC BMDB0101867 TG(24:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z)) 1-Lignoceroyl-2-docosahexaenoyl-3-erucoyl-glycerol 1-Tetracosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(13Z-docosenoyl)-glycerol TAG(24:0/22:6/22:1) TAG(68:7) TG(24:0/22:6/22:1) TG(68:7) Tracylglycerol(24:0/22:6/22:1) Tracylglycerol(68:7) Triacylglycerol Triglyceride TG(24:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z)) C71H124O6 1073.767 1072.939791713 (2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propyl tetracosanoate (2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propyl tetracosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C71H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-41-37-33-30-27-24-21-18-15-12-9-6-3)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/h9,12,18,21,26-27,29-30,37,41,47,50,56,59,68H,4-8,10-11,13-17,19-20,22-25,28,31-36,38-40,42-46,48-49,51-55,57-58,60-67H2,1-3H3/b12-9-,21-18-,29-26-,30-27-,41-37-,50-47-,59-56-/t68-/m1/s1 SXQKZFGVMOFIMW-IBUGCHBMSA-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 10.99 ALOGPS logs -8.27 ALOGPS logp 25.28 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propyl tetracosanoate ChemAxon average_mass 1073.767 ChemAxon mono_mass 1072.939791713 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C71H124O6 ChemAxon inchi InChI=1S/C71H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-41-37-33-30-27-24-21-18-15-12-9-6-3)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/h9,12,18,21,26-27,29-30,37,41,47,50,56,59,68H,4-8,10-11,13-17,19-20,22-25,28,31-36,38-40,42-46,48-49,51-55,57-58,60-67H2,1-3H3/b12-9-,21-18-,29-26-,30-27-,41-37-,50-47-,59-56-/t68-/m1/s1 ChemAxon inchikey SXQKZFGVMOFIMW-IBUGCHBMSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 341.13 ChemAxon polarizability 142.74 ChemAxon rotatable_bond_count 63 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::CMs 237539 Specdb::MsMs 582991 Specdb::MsMs 582992 Specdb::MsMs 582993 Specdb::MsMs 929668 Specdb::MsMs 929669 Specdb::MsMs 929670 Specdb::MsMs 2270029 Specdb::MsMs 2270030 Specdb::MsMs 2270031 Specdb::MsMs 2797121 Specdb::MsMs 2797122 Specdb::MsMs 2797123 Specdb::MsMs 2881919 Specdb::MsMs 2881920 Specdb::MsMs 2881921 Specdb::MsMs 2891037 Specdb::MsMs 2891038 Specdb::MsMs 2891039 Specdb::MsMs 3020553 Specdb::MsMs 3020554 Specdb::MsMs 3020555 131758526