1.0 2020-03-06 06:04:26 UTC 2020-04-22 17:24:06 UTC BMDB0077803 BMDB77803 TG(12:0/22:0/20:0) TAG(12:0/22:0/20:0) Triacylglycerol Triglyceride 1-dodecanoyl-2-behenoyl-3-arachidonyl-glycerol TG(12:0/22:0/20:0) Tracylglycerol(12:0/22:0/20:0) TAG(54:0) Tracylglycerol(54:0) 1-dodecanoyl-2-docosanoyl-3-eicosanoyl-glycerol TG(54:0) (2S)-1-(Dodecanoyloxy)-3-(icosanoyloxy)propan-2-yl docosanoic acid C57H110O6 891.501 890.830241262 (2S)-1-(dodecanoyloxy)-3-(icosanoyloxy)propan-2-yl docosanoate (2S)-1-(dodecanoyloxy)-3-(icosanoyloxy)propan-2-yl docosanoate [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C57H110O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-32-34-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-33-31-29-26-24-22-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3/t54-/m0/s1 XQHVBXJXHRKWIJ-XSMLMOGHSA-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 10.69 ALOGPS logs -7.91 ALOGPS logp 21.59 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-(dodecanoyloxy)-3-(icosanoyloxy)propan-2-yl docosanoate ChemAxon average_mass 891.501 ChemAxon mono_mass 890.830241262 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC ChemAxon formula C57H110O6 ChemAxon inchi InChI=1S/C57H110O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-32-34-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-33-31-29-26-24-22-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3/t54-/m0/s1 ChemAxon inchikey XQHVBXJXHRKWIJ-XSMLMOGHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 268.9 ChemAxon polarizability 122.01 ChemAxon rotatable_bond_count 56 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 201286 Specdb::MsMs 579448 Specdb::MsMs 579449 Specdb::MsMs 579450 Specdb::MsMs 2391271 Specdb::MsMs 2391272 Specdb::MsMs 2391273 Specdb::MsMs 2639440 Specdb::MsMs 2639441 Specdb::MsMs 2639442 Specdb::MsMs 2837478 Specdb::MsMs 2837479 Specdb::MsMs 2837480 Specdb::MsMs 2868609 Specdb::MsMs 2868610 Specdb::MsMs 2868611 Specdb::MsMs 3098749 Specdb::MsMs 3098750 Specdb::MsMs 3098751 FDB068199 74860396 131804585