1.0 2020-03-04 19:15:55 UTC 2020-04-22 16:17:48 UTC BMDB0067378 BMDB67378 TG(20:0/i-14:0/17:0) 1-arachidoyl-2-isotetradecanoyl-3-margaroyl-glycerol TG(20:0/i-14:0/17:0) TG(51:0) Tag(20:0/i-14:0/17:0) Tag(51:0) Triacylglycerol(20:0/i-14:0/17:0) Triacylglycerol(51:0) Triacylglycerol Triglyceride 1-eicosanoyl-2-isotetradecanoyl-3-margaroyl-glycerol Tracylglycerol(51:0) 1-arachidonyl-2-isotetradecanoyl-3-heptadecanoyl-glycerol Tracylglycerol(20:0/i-14:0/17:0) C54H104O6 849.42 848.783291069 (2R)-3-(heptadecanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl icosanoate (2R)-3-(heptadecanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl icosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C InChI=1S/C54H104O6/c1-5-7-9-11-13-15-17-19-21-22-23-25-27-29-34-38-42-46-53(56)59-49-51(60-54(57)47-43-39-35-31-30-32-36-40-44-50(3)4)48-58-52(55)45-41-37-33-28-26-24-20-18-16-14-12-10-8-6-2/h50-51H,5-49H2,1-4H3/t51-/m1/s1 VJHNDRRIHUEJRJ-NLXJDERGSA-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 10.52 ALOGPS logs -7.88 ALOGPS logp 20.1 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-(heptadecanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl icosanoate ChemAxon average_mass 849.42 ChemAxon mono_mass 848.783291069 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C ChemAxon formula C54H104O6 ChemAxon inchi InChI=1S/C54H104O6/c1-5-7-9-11-13-15-17-19-21-22-23-25-27-29-34-38-42-46-53(56)59-49-51(60-54(57)47-43-39-35-31-30-32-36-40-44-50(3)4)48-58-52(55)45-41-37-33-28-26-24-20-18-16-14-12-10-8-6-2/h50-51H,5-49H2,1-4H3/t51-/m1/s1 ChemAxon inchikey VJHNDRRIHUEJRJ-NLXJDERGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 255.04 ChemAxon polarizability 115.49 ChemAxon rotatable_bond_count 52 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 657754 Specdb::MsMs 657755 Specdb::MsMs 657756 Specdb::MsMs 959716 Specdb::MsMs 959717 Specdb::MsMs 959718 Specdb::MsMs 2275020 Specdb::MsMs 2275021 Specdb::MsMs 2275022 Specdb::MsMs 2572655 Specdb::MsMs 2572656 Specdb::MsMs 2572657 Specdb::MsMs 2785345 Specdb::MsMs 2785346 Specdb::MsMs 2785347 Specdb::MsMs 3049223 Specdb::MsMs 3049224 Specdb::MsMs 3049225 Specdb::MsMs 3091166 Specdb::MsMs 3091167 Specdb::MsMs 3091168 131771633 FDB036033