1.0 2020-03-04 21:31:52 UTC 2020-04-22 16:38:01 UTC BMDB0070571 BMDB70571 TG(21:0/i-19:0/17:0) 1-heneicosyloyl-2-isononadecanoyl-3-margaroyl-glycerol TG(21:0/i-19:0/17:0) TG(57:0) Tag(21:0/i-19:0/17:0) Tag(57:0) Triacylglycerol(21:0/i-19:0/17:0) Triacylglycerol(57:0) Triacylglycerol Triglyceride Tracylglycerol(21:0/i-19:0/17:0) Tracylglycerol(57:0) 1-heneicosyloyl-2-isononadecanoyl-3-heptadecanoyl-glycerol C60H116O6 933.582 932.877191455 (2R)-3-(heptadecanoyloxy)-2-[(17-methyloctadecanoyl)oxy]propyl henicosanoate (2R)-3-(heptadecanoyloxy)-2-[(17-methyloctadecanoyl)oxy]propyl henicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C InChI=1S/C60H116O6/c1-5-7-9-11-13-15-17-19-21-22-23-24-28-32-36-40-44-48-52-59(62)65-55-57(54-64-58(61)51-47-43-39-35-31-27-20-18-16-14-12-10-8-6-2)66-60(63)53-49-45-41-37-33-29-25-26-30-34-38-42-46-50-56(3)4/h56-57H,5-55H2,1-4H3/t57-/m1/s1 KAWJOVKPKPTMOP-ODEQYEIHSA-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 10.59 ALOGPS logs -7.92 ALOGPS logp 22.77 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-(heptadecanoyloxy)-2-[(17-methyloctadecanoyl)oxy]propyl henicosanoate ChemAxon average_mass 933.582 ChemAxon mono_mass 932.877191455 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C ChemAxon formula C60H116O6 ChemAxon inchi InChI=1S/C60H116O6/c1-5-7-9-11-13-15-17-19-21-22-23-24-28-32-36-40-44-48-52-59(62)65-55-57(54-64-58(61)51-47-43-39-35-31-27-20-18-16-14-12-10-8-6-2)66-60(63)53-49-45-41-37-33-29-25-26-30-34-38-42-46-50-56(3)4/h56-57H,5-55H2,1-4H3/t57-/m1/s1 ChemAxon inchikey KAWJOVKPKPTMOP-ODEQYEIHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 282.65 ChemAxon polarizability 128.26 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 618394 Specdb::MsMs 618395 Specdb::MsMs 618396 Specdb::MsMs 2276559 Specdb::MsMs 2276560 Specdb::MsMs 2276561 Specdb::MsMs 2400606 Specdb::MsMs 2400607 Specdb::MsMs 2400608 Specdb::MsMs 2785846 Specdb::MsMs 2785847 Specdb::MsMs 2785848 Specdb::MsMs 2929515 Specdb::MsMs 2929516 Specdb::MsMs 2929517 Specdb::MsMs 3092410 Specdb::MsMs 3092411 Specdb::MsMs 3092412 131774671 FDB039210