1.0 2020-03-04 20:52:22 UTC 2020-04-22 16:34:02 UTC BMDB0069940 BMDB69940 TG(a-21:0/19:0/i-17:0)[rac] 1-anteisoheneicosanoyl-2-nonadecyloyl-3-isoheptadecanoyl-glycerol TG(a-21:0/19:0/i-17:0) TG(57:0) Tag(a-21:0/19:0/i-17:0) Tag(57:0) Triacylglycerol(a-21:0/19:0/i-17:0) Triacylglycerol(57:0) Triacylglycerol Triglyceride 1-anteisoheneicosanoyl-2-nonadecanoyl-3-isoheptadecanoyl-glycerol TG(a-21:0/19:0/i-17:0)[rac] Tracylglycerol(a-21:0/19:0/i-17:0) Tracylglycerol(57:0) C60H116O6 933.582 932.877191455 (2S)-3-[(15-methylhexadecanoyl)oxy]-2-(nonadecanoyloxy)propyl 18-methylicosanoate (2S)-3-[(15-methylhexadecanoyl)oxy]-2-(nonadecanoyloxy)propyl 18-methylicosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC InChI=1S/C60H116O6/c1-6-8-9-10-11-12-13-14-15-16-21-26-32-37-42-47-52-60(63)66-57(54-65-59(62)51-46-41-36-31-27-22-23-28-33-38-43-48-55(3)4)53-64-58(61)50-45-40-35-30-25-20-18-17-19-24-29-34-39-44-49-56(5)7-2/h55-57H,6-54H2,1-5H3/t56?,57-/m0/s1 CPLRQGMUVVLYKR-WAIPXTBSSA-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 10.55 ALOGPS logs -7.93 ALOGPS logp 22.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(15-methylhexadecanoyl)oxy]-2-(nonadecanoyloxy)propyl 18-methylicosanoate ChemAxon average_mass 933.582 ChemAxon mono_mass 932.877191455 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC ChemAxon formula C60H116O6 ChemAxon inchi InChI=1S/C60H116O6/c1-6-8-9-10-11-12-13-14-15-16-21-26-32-37-42-47-52-60(63)66-57(54-65-59(62)51-46-41-36-31-27-22-23-28-33-38-43-48-55(3)4)53-64-58(61)50-45-40-35-30-25-20-18-17-19-24-29-34-39-44-49-56(5)7-2/h55-57H,6-54H2,1-5H3/t56?,57-/m0/s1 ChemAxon inchikey CPLRQGMUVVLYKR-WAIPXTBSSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 282.59 ChemAxon polarizability 127.84 ChemAxon rotatable_bond_count 57 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 618415 Specdb::MsMs 618416 Specdb::MsMs 618417 Specdb::MsMs 2260834 Specdb::MsMs 2260835 Specdb::MsMs 2260836 Specdb::MsMs 2295678 Specdb::MsMs 2295679 Specdb::MsMs 2295680 Specdb::MsMs 2657986 Specdb::MsMs 2657987 Specdb::MsMs 2657988 Specdb::MsMs 3078252 Specdb::MsMs 3078253 Specdb::MsMs 3078254 Specdb::MsMs 3117647 Specdb::MsMs 3117648 Specdb::MsMs 3117649 FDB038585 131774090