1.0 2020-03-04 21:54:45 UTC 2020-04-22 16:40:16 UTC BMDB0070926 BMDB70926 TG(i-21:0/19:0/i-18:0) 1-isoheneicosanoyl-2-nonadecyloyl-3-isooctadecanoyl-glycerol TG(i-21:0/19:0/i-18:0) TG(58:0) Tag(i-21:0/19:0/i-18:0) Tag(58:0) Triacylglycerol(i-21:0/19:0/i-18:0) Triacylglycerol(58:0) Triacylglycerol Triglyceride 1-isoheneicosanoyl-2-nonadecanoyl-3-isooctadecanoyl-glycerol Tracylglycerol(58:0) Tracylglycerol(i-21:0/19:0/i-18:0) C61H118O6 947.609 946.89284152 (2S)-3-[(16-methylheptadecanoyl)oxy]-2-(nonadecanoyloxy)propyl 19-methylicosanoate (2S)-3-[(16-methylheptadecanoyl)oxy]-2-(nonadecanoyloxy)propyl 19-methylicosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC InChI=1S/C61H118O6/c1-6-7-8-9-10-11-12-13-14-17-21-28-33-38-43-48-53-61(64)67-58(55-66-60(63)52-47-42-37-32-27-23-22-25-30-35-40-45-50-57(4)5)54-65-59(62)51-46-41-36-31-26-20-18-15-16-19-24-29-34-39-44-49-56(2)3/h56-58H,6-55H2,1-5H3/t58-/m0/s1 AUAXCWNHBOVTDJ-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-[(16-methylheptadecanoyl)oxy]-2-(nonadecanoyloxy)propyl 19-methylicosanoate ChemAxon average_mass 947.609 ChemAxon mono_mass 946.89284152 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC ChemAxon formula C61H118O6 ChemAxon inchi InChI=1S/C61H118O6/c1-6-7-8-9-10-11-12-13-14-17-21-28-33-38-43-48-53-61(64)67-58(55-66-60(63)52-47-42-37-32-27-23-22-25-30-35-40-45-50-57(4)5)54-65-59(62)51-46-41-36-31-26-20-18-15-16-19-24-29-34-39-44-49-56(2)3/h56-58H,6-55H2,1-5H3/t58-/m0/s1 ChemAxon inchikey AUAXCWNHBOVTDJ-XKJQNMSGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 287.2 ChemAxon polarizability 130.12 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 592216 Specdb::MsMs 592217 Specdb::MsMs 592218 Specdb::MsMs 933475 Specdb::MsMs 933476 Specdb::MsMs 933477 Specdb::MsMs 2441092 Specdb::MsMs 2441093 Specdb::MsMs 2441094 Specdb::MsMs 2450875 Specdb::MsMs 2450876 Specdb::MsMs 2450877 Specdb::MsMs 2487363 Specdb::MsMs 2487364 Specdb::MsMs 2487365 Specdb::MsMs 2862499 Specdb::MsMs 2862500 Specdb::MsMs 2862501 Specdb::MsMs 2876348 Specdb::MsMs 2876349 Specdb::MsMs 2876350 FDB039562 131775002