1.0 2020-03-07 09:56:08 UTC 2020-04-22 18:15:31 UTC BMDB0085937 BMDB85937 TG(16:0/i-18:0/i-24:0) 1-hexadecanoyl-2-isooctadecanoyl-3-isotetracosanoyl-glycerol Triacylglycerol TG(16:0/i-18:0/i-24:0) TAG(16:0/i-18:0/i-24:0) TG(58:0) Tracylglycerol(58:0) 1-palmitoyl-2-isooctadecanoyl-3-isotetracosanoyl-glycerol Tracylglycerol(16:0/i-18:0/i-24:0) Triglyceride TAG(58:0) (2S)-3-(Hexadecanoyloxy)-2-[(16-methylheptadecanoyl)oxy]propyl 22-methyltricosanoic acid C61H118O6 947.609 946.89284152 (2S)-3-(hexadecanoyloxy)-2-[(16-methylheptadecanoyl)oxy]propyl 22-methyltricosanoate (2S)-3-(hexadecanoyloxy)-2-[(16-methylheptadecanoyl)oxy]propyl 22-methyltricosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C InChI=1S/C61H118O6/c1-6-7-8-9-10-11-12-19-26-31-36-41-46-51-59(62)65-54-58(67-61(64)53-48-43-38-33-28-23-22-25-30-35-40-45-50-57(4)5)55-66-60(63)52-47-42-37-32-27-21-18-16-14-13-15-17-20-24-29-34-39-44-49-56(2)3/h56-58H,6-55H2,1-5H3/t58-/m0/s1 IOEMTFPVGJMCHE-XKJQNMSGSA-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 10.46 ALOGPS logs -7.93 ALOGPS logp 23.05 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(hexadecanoyloxy)-2-[(16-methylheptadecanoyl)oxy]propyl 22-methyltricosanoate ChemAxon average_mass 947.609 ChemAxon mono_mass 946.89284152 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C ChemAxon formula C61H118O6 ChemAxon inchi InChI=1S/C61H118O6/c1-6-7-8-9-10-11-12-19-26-31-36-41-46-51-59(62)65-54-58(67-61(64)53-48-43-38-33-28-23-22-25-30-35-40-45-50-57(4)5)55-66-60(63)52-47-42-37-32-27-21-18-16-14-13-15-17-20-24-29-34-39-44-49-56(2)3/h56-58H,6-55H2,1-5H3/t58-/m0/s1 ChemAxon inchikey IOEMTFPVGJMCHE-XKJQNMSGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 287.2 ChemAxon polarizability 130.16 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::CMs 235817 Specdb::MsMs 583999 Specdb::MsMs 584000 Specdb::MsMs 584001 Specdb::MsMs 2439589 Specdb::MsMs 2439590 Specdb::MsMs 2439591 Specdb::MsMs 2522700 Specdb::MsMs 2522701 Specdb::MsMs 2522702 Specdb::MsMs 2579985 Specdb::MsMs 2579986 Specdb::MsMs 2579987 Specdb::MsMs 2593195 Specdb::MsMs 2593196 Specdb::MsMs 2593197 Specdb::MsMs 2693753 Specdb::MsMs 2693754 Specdb::MsMs 2693755 FDB076378 74868486 131812686