1.0 2020-03-07 02:30:53 UTC 2020-04-22 17:34:17 UTC BMDB0079414 BMDB79414 TG(a-13:0/a-17:0/i-24:0)[rac] 1-anteisotridecanoyl-2-anteisoheptadecanoyl-3-isotetracosanoyl-glycerol TG(54:0) TG(a-13:0/a-17:0/i-24:0) Triacylglycerol Triglyceride TG(a-13:0/a-17:0/i-24:0)[rac] Tracylglycerol(54:0) TAG(54:0) TAG(a-13:0/a-17:0/i-24:0) Tracylglycerol(a-13:0/a-17:0/i-24:0) C57H110O6 891.501 890.830241262 (2R)-3-[(10-methyldodecanoyl)oxy]-2-[(14-methylhexadecanoyl)oxy]propyl 22-methyltricosanoate (2R)-3-[(10-methyldodecanoyl)oxy]-2-[(14-methylhexadecanoyl)oxy]propyl 22-methyltricosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC InChI=1S/C57H110O6/c1-7-52(5)44-38-32-26-22-19-20-24-28-36-42-48-57(60)63-54(50-62-56(59)47-41-35-30-29-33-39-45-53(6)8-2)49-61-55(58)46-40-34-27-23-18-16-14-12-10-9-11-13-15-17-21-25-31-37-43-51(3)4/h51-54H,7-50H2,1-6H3/t52?,53?,54-/m1/s1 JLGYGAQESWMSTF-ZGQYQFAGSA-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 21.12 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-[(10-methyldodecanoyl)oxy]-2-[(14-methylhexadecanoyl)oxy]propyl 22-methyltricosanoate ChemAxon average_mass 891.501 ChemAxon mono_mass 890.830241262 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC ChemAxon formula C57H110O6 ChemAxon inchi InChI=1S/C57H110O6/c1-7-52(5)44-38-32-26-22-19-20-24-28-36-42-48-57(60)63-54(50-62-56(59)47-41-35-30-29-33-39-45-53(6)8-2)49-61-55(58)46-40-34-27-23-18-16-14-12-10-9-11-13-15-17-21-25-31-37-43-51(3)4/h51-54H,7-50H2,1-6H3/t52?,53?,54-/m1/s1 ChemAxon inchikey JLGYGAQESWMSTF-ZGQYQFAGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 268.74 ChemAxon polarizability 121.07 ChemAxon rotatable_bond_count 53 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 620992 Specdb::MsMs 620993 Specdb::MsMs 620994 Specdb::MsMs 2273397 Specdb::MsMs 2273398 Specdb::MsMs 2273399 Specdb::MsMs 2447280 Specdb::MsMs 2447281 Specdb::MsMs 2447282 Specdb::MsMs 2587960 Specdb::MsMs 2587961 Specdb::MsMs 2587962 Specdb::MsMs 2688614 Specdb::MsMs 2688615 Specdb::MsMs 2688616 Specdb::MsMs 3069390 Specdb::MsMs 3069391 Specdb::MsMs 3069392 FDB069810 74861994 131806194