1.0 2020-03-07 16:02:13 UTC 2020-04-22 18:50:20 UTC BMDB0091456 BMDB91456 TG(i-19:0/a-15:0/8:0)[rac] 1-Isononadecanoyl-2-anteisopentadecanoyl-3-capryloyl-glycerol Tracylglycerol(i-19:0/a-15:0/8:0) Tracylglycerol(42:0) TAG(i-19:0/a-15:0/8:0) Triacylglycerol 1-Isononadecanoyl-2-anteisopentadecanoyl-3-octanoyl-glycerol Triglyceride TAG(42:0) TG(I-19:0/a-15:0/8:0) TG(42:0) (2R)-2-[(12-Methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl 17-methyloctadecanoic acid TG(i-19:0/a-15:0/8:0)[rac] C45H86O6 723.177 722.642440489 (2R)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl 17-methyloctadecanoate (2R)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl 17-methyloctadecanoate [H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC InChI=1S/C45H86O6/c1-6-8-9-23-30-35-43(46)49-38-42(51-45(48)37-32-27-22-18-17-20-25-29-34-41(5)7-2)39-50-44(47)36-31-26-21-16-14-12-10-11-13-15-19-24-28-33-40(3)4/h40-42H,6-39H2,1-5H3/t41?,42-/m1/s1 FOYADAWXHSUPLR-FBUHDGFBSA-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 10.00 ALOGPS logs -7.79 ALOGPS logp 15.94 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl 17-methyloctadecanoate ChemAxon average_mass 723.177 ChemAxon mono_mass 722.642440489 ChemAxon smiles [H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC ChemAxon formula C45H86O6 ChemAxon inchi InChI=1S/C45H86O6/c1-6-8-9-23-30-35-43(46)49-38-42(51-45(48)37-32-27-22-18-17-20-25-29-34-41(5)7-2)39-50-44(47)36-31-26-21-16-14-12-10-11-13-15-19-24-28-33-40(3)4/h40-42H,6-39H2,1-5H3/t41?,42-/m1/s1 ChemAxon inchikey FOYADAWXHSUPLR-FBUHDGFBSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 213.58 ChemAxon polarizability 95.83 ChemAxon rotatable_bond_count 42 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 638695 Specdb::MsMs 638696 Specdb::MsMs 638697 Specdb::MsMs 2391733 Specdb::MsMs 2391734 Specdb::MsMs 2391735 Specdb::MsMs 2799295 Specdb::MsMs 2799296 Specdb::MsMs 2799297 Specdb::MsMs 2882162 Specdb::MsMs 2882163 Specdb::MsMs 2882164 Specdb::MsMs 2922277 Specdb::MsMs 2922278 Specdb::MsMs 2922279 Specdb::MsMs 3029435 Specdb::MsMs 3029436 Specdb::MsMs 3029437 74873956 FDB081895 131818082