1.0 2020-03-06 06:09:17 UTC 2020-04-22 17:24:34 UTC BMDB0077877 BMDB77877 TG(12:0/i-24:0/21:0) 1-dodecanoyl-2-isotetracosanoyl-3-heneicosyloyl-glycerol Tracylglycerol(57:0) Triacylglycerol Triglyceride TG(57:0) TG(12:0/i-24:0/21:0) TAG(12:0/i-24:0/21:0) Tracylglycerol(12:0/i-24:0/21:0) TAG(57:0) (2S)-1-(Dodecanoyloxy)-3-(henicosanoyloxy)propan-2-yl 22-methyltricosanoic acid C60H116O6 933.582 932.877191455 (2S)-1-(dodecanoyloxy)-3-(henicosanoyloxy)propan-2-yl 22-methyltricosanoate (2S)-1-(dodecanoyloxy)-3-(henicosanoyloxy)propan-2-yl 22-methyltricosanoate [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C60H116O6/c1-5-7-9-11-13-15-16-17-18-19-23-26-29-32-36-40-44-48-52-59(62)65-55-57(54-64-58(61)51-47-43-39-34-14-12-10-8-6-2)66-60(63)53-49-45-41-37-33-30-27-24-21-20-22-25-28-31-35-38-42-46-50-56(3)4/h56-57H,5-55H2,1-4H3/t57-/m0/s1 OXSJYEHUDBUEBH-SMWREMLRSA-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 10.60 ALOGPS logs -7.93 ALOGPS logp 22.77 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-(dodecanoyloxy)-3-(henicosanoyloxy)propan-2-yl 22-methyltricosanoate ChemAxon average_mass 933.582 ChemAxon mono_mass 932.877191455 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C ChemAxon formula C60H116O6 ChemAxon inchi InChI=1S/C60H116O6/c1-5-7-9-11-13-15-16-17-18-19-23-26-29-32-36-40-44-48-52-59(62)65-55-57(54-64-58(61)51-47-43-39-34-14-12-10-8-6-2)66-60(63)53-49-45-41-37-33-30-27-24-21-20-22-25-28-31-35-38-42-46-50-56(3)4/h56-57H,5-55H2,1-4H3/t57-/m0/s1 ChemAxon inchikey OXSJYEHUDBUEBH-SMWREMLRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 282.65 ChemAxon polarizability 128.2 ChemAxon rotatable_bond_count 58 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 643129 Specdb::MsMs 643130 Specdb::MsMs 643131 Specdb::MsMs 2472054 Specdb::MsMs 2472055 Specdb::MsMs 2472056 Specdb::MsMs 2489775 Specdb::MsMs 2489776 Specdb::MsMs 2489777 Specdb::MsMs 2514313 Specdb::MsMs 2514314 Specdb::MsMs 2514315 Specdb::MsMs 2742349 Specdb::MsMs 2742350 Specdb::MsMs 2742351 Specdb::MsMs 2829610 Specdb::MsMs 2829611 Specdb::MsMs 2829612 Specdb::CMs 205802 131804659 FDB068273