1.0 2020-03-04 20:28:20 UTC 2020-04-22 16:31:31 UTC BMDB0069544 BMDB69544 TG(a-21:0/10:0/8:0)[rac] 1-anteisoheneicosanoyl-2-decanoyl-3-capryloyl-glycerol TG(a-21:0/10:0/8:0) TG(39:0) Tag(a-21:0/10:0/8:0) Tag(39:0) Triacylglycerol(a-21:0/10:0/8:0) Triacylglycerol(39:0) Triacylglycerol Triglyceride 1-anteisoheneicosanoyl-2-animal fats-3-capryloyl-glycerol TG(a-21:0/10:0/8:0)[rac] 1-anteisoheneicosanoyl-2-decanoic acid-3-octanoyl-glycerol Tracylglycerol(a-21:0/10:0/8:0) Tracylglycerol(39:0) C42H80O6 681.096 680.595490296 (2R)-2-(decanoyloxy)-3-(octanoyloxy)propyl 18-methylicosanoate (2R)-2-(decanoyloxy)-3-(octanoyloxy)propyl 18-methylicosanoate [H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC InChI=1S/C42H80O6/c1-5-8-10-12-21-27-31-35-42(45)48-39(36-46-40(43)33-29-24-11-9-6-2)37-47-41(44)34-30-26-23-20-18-16-14-13-15-17-19-22-25-28-32-38(4)7-3/h38-39H,5-37H2,1-4H3/t38?,39-/m1/s1 CLBQBXCHWUULRX-KLMICZSBSA-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 10.01 ALOGPS logs -7.74 ALOGPS logp 14.77 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-(decanoyloxy)-3-(octanoyloxy)propyl 18-methylicosanoate ChemAxon average_mass 681.096 ChemAxon mono_mass 680.595490296 ChemAxon smiles [H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC ChemAxon formula C42H80O6 ChemAxon inchi InChI=1S/C42H80O6/c1-5-8-10-12-21-27-31-35-42(45)48-39(36-46-40(43)33-29-24-11-9-6-2)37-47-41(44)34-30-26-23-20-18-16-14-13-15-17-19-22-25-28-32-38(4)7-3/h38-39H,5-37H2,1-4H3/t38?,39-/m1/s1 ChemAxon inchikey CLBQBXCHWUULRX-KLMICZSBSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 199.83 ChemAxon polarizability 89.64 ChemAxon rotatable_bond_count 40 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 36531 Specdb::CMs 200289 Specdb::MsMs 663307 Specdb::MsMs 663308 Specdb::MsMs 663309 Specdb::MsMs 961891 Specdb::MsMs 961892 Specdb::MsMs 961893 Specdb::MsMs 2261896 Specdb::MsMs 2261897 Specdb::MsMs 2261898 Specdb::MsMs 2384057 Specdb::MsMs 2384058 Specdb::MsMs 2384059 Specdb::MsMs 2581554 Specdb::MsMs 2581555 Specdb::MsMs 2581556 Specdb::MsMs 2725406 Specdb::MsMs 2725407 Specdb::MsMs 2725408 Specdb::MsMs 3011951 Specdb::MsMs 3011952 Specdb::MsMs 3011953 FDB038191 131773724