1.0 2020-03-07 13:01:53 UTC 2020-04-22 18:32:58 UTC BMDB0088710 BMDB88710 TG(a-17:0/a-21:0/i-17:0)[rac] 1-anteisoheptadecanoyl-2-anteisoheneicosanoyl-3-isoheptadecanoyl-glycerol Tracylglycerol(a-17:0/a-21:0/i-17:0) TAG(a-17:0/a-21:0/i-17:0) Triacylglycerol TAG(55:0) Triglyceride TG(a-17:0/a-21:0/i-17:0) Tracylglycerol(55:0) TG(a-17:0/a-21:0/i-17:0)[rac] TG(55:0) (2R)-1-[(14-Methylhexadecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propan-2-yl 18-methylicosanoic acid C58H112O6 905.528 904.845891326 (2R)-1-[(14-methylhexadecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propan-2-yl 18-methylicosanoate (2R)-1-[(14-methylhexadecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propan-2-yl 18-methylicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC InChI=1S/C58H112O6/c1-7-53(5)45-39-33-27-21-15-11-9-10-12-16-25-31-37-43-49-58(61)64-55(50-62-56(59)47-41-35-29-23-17-13-14-20-26-32-38-44-52(3)4)51-63-57(60)48-42-36-30-24-19-18-22-28-34-40-46-54(6)8-2/h52-55H,7-51H2,1-6H3/t53?,54?,55-/m1/s1 DSOHLMSTQXMKHE-VHEZHSFGSA-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 -7.95 ALOGPS logp 21.56 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-1-[(14-methylhexadecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propan-2-yl 18-methylicosanoate ChemAxon average_mass 905.528 ChemAxon mono_mass 904.845891326 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC ChemAxon formula C58H112O6 ChemAxon inchi InChI=1S/C58H112O6/c1-7-53(5)45-39-33-27-21-15-11-9-10-12-16-25-31-37-43-49-58(61)64-55(50-62-56(59)47-41-35-29-23-17-13-14-20-26-32-38-44-52(3)4)51-63-57(60)48-42-36-30-24-19-18-22-28-34-40-46-54(6)8-2/h52-55H,7-51H2,1-6H3/t53?,54?,55-/m1/s1 ChemAxon inchikey DSOHLMSTQXMKHE-VHEZHSFGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 273.34 ChemAxon polarizability 123.07 ChemAxon rotatable_bond_count 54 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 596545 Specdb::MsMs 596546 Specdb::MsMs 596547 Specdb::MsMs 2597503 Specdb::MsMs 2597504 Specdb::MsMs 2597505 Specdb::MsMs 2702514 Specdb::MsMs 2702515 Specdb::MsMs 2702516 Specdb::MsMs 2723085 Specdb::MsMs 2723086 Specdb::MsMs 2723087 Specdb::MsMs 2805441 Specdb::MsMs 2805442 Specdb::MsMs 2805443 Specdb::MsMs 2876705 Specdb::MsMs 2876706 Specdb::MsMs 2876707 FDB079150 74871227 131815439