1.0 2020-03-26 01:42:46 UTC 2020-04-22 19:29:57 UTC BMDB0101474 TG(24:0/20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1-Lignoceroyl-2-eicosenoyl-3-docosahexaenoyl-glycerol 1-Tetracosanoyl-2-(11-eicosenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol TAG(24:0/20:1/22:6) TAG(66:7) TG(24:0/20:1/22:6) TG(66:7) Tracylglycerol(24:0/20:1/22:6) Tracylglycerol(66:7) Triacylglycerol Triglyceride TG(24:0/20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) C69H120O6 1045.713 1044.908491584 (2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(11Z)-icos-11-enoyloxy]propyl tetracosanoate (2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(11Z)-icos-11-enoyloxy]propyl tetracosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC InChI=1S/C69H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-41-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-30,35,38,43,46,52,55,66H,4-7,9-10,12-16,18-19,21-25,28,31-34,36-37,39-42,44-45,47-51,53-54,56-65H2,1-3H3/b11-8-,20-17-,29-26-,30-27-,38-35-,46-43-,55-52-/t66-/m1/s1 KUCBBLCANPOPIH-WMDYXPBASA-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 10.97 ALOGPS logs -8.21 ALOGPS logp 24.39 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(11Z)-icos-11-enoyloxy]propyl tetracosanoate ChemAxon average_mass 1045.713 ChemAxon mono_mass 1044.908491584 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C69H120O6 ChemAxon inchi InChI=1S/C69H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-41-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-30,35,38,43,46,52,55,66H,4-7,9-10,12-16,18-19,21-25,28,31-34,36-37,39-42,44-45,47-51,53-54,56-65H2,1-3H3/b11-8-,20-17-,29-26-,30-27-,38-35-,46-43-,55-52-/t66-/m1/s1 ChemAxon inchikey KUCBBLCANPOPIH-WMDYXPBASA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 331.92 ChemAxon polarizability 137.66 ChemAxon rotatable_bond_count 61 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 593188 Specdb::MsMs 593189 Specdb::MsMs 593190 Specdb::MsMs 933820 Specdb::MsMs 933821 Specdb::MsMs 933822 Specdb::MsMs 2331201 Specdb::MsMs 2331202 Specdb::MsMs 2331203 Specdb::MsMs 2667148 Specdb::MsMs 2667149 Specdb::MsMs 2667150 Specdb::MsMs 2717766 Specdb::MsMs 2717767 Specdb::MsMs 2717768 Specdb::MsMs 2969439 Specdb::MsMs 2969440 Specdb::MsMs 2969441 Specdb::MsMs 3012173 Specdb::MsMs 3012174 Specdb::MsMs 3012175 131758134