1.0 2020-03-04 20:31:50 UTC 2020-04-22 16:31:57 UTC BMDB0069613 BMDB69613 TG(a-21:0/12:0/i-18:0)[rac] 1-anteisoheneicosanoyl-2-lauroyl-3-isooctadecanoyl-glycerol TG(a-21:0/12:0/i-18:0) TG(51:0) Tag(a-21:0/12:0/i-18:0) Tag(51:0) Triacylglycerol(a-21:0/12:0/i-18:0) Triacylglycerol(51:0) Triacylglycerol Triglyceride 1-anteisoheneicosanoyl-2-dodecanoyl-3-isooctadecanoyl-glycerol Tracylglycerol(51:0) TG(a-21:0/12:0/i-18:0)[rac] Tracylglycerol(a-21:0/12:0/i-18:0) C54H104O6 849.42 848.783291069 (2S)-2-(dodecanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl 18-methylicosanoate (2S)-2-(dodecanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl 18-methylicosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC InChI=1S/C54H104O6/c1-6-8-9-10-11-22-31-36-41-46-54(57)60-51(48-59-53(56)45-40-35-30-26-21-17-16-18-23-27-32-37-42-49(3)4)47-58-52(55)44-39-34-29-25-20-15-13-12-14-19-24-28-33-38-43-50(5)7-2/h49-51H,6-48H2,1-5H3/t50?,51-/m0/s1 GRKUYAFFLHQOMP-NPGUAINNSA-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 10.49 ALOGPS logs -7.90 ALOGPS logp 19.94 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(dodecanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl 18-methylicosanoate ChemAxon average_mass 849.42 ChemAxon mono_mass 848.783291069 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC ChemAxon formula C54H104O6 ChemAxon inchi InChI=1S/C54H104O6/c1-6-8-9-10-11-22-31-36-41-46-54(57)60-51(48-59-53(56)45-40-35-30-26-21-17-16-18-23-27-32-37-42-49(3)4)47-58-52(55)44-39-34-29-25-20-15-13-12-14-19-24-28-33-38-43-50(5)7-2/h49-51H,6-48H2,1-5H3/t50?,51-/m0/s1 ChemAxon inchikey GRKUYAFFLHQOMP-NPGUAINNSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 254.99 ChemAxon polarizability 115.07 ChemAxon rotatable_bond_count 51 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::CMs 227725 Specdb::MsMs 613978 Specdb::MsMs 613979 Specdb::MsMs 613980 Specdb::MsMs 942193 Specdb::MsMs 942194 Specdb::MsMs 942195 Specdb::MsMs 2262160 Specdb::MsMs 2262161 Specdb::MsMs 2262162 Specdb::MsMs 2345585 Specdb::MsMs 2345586 Specdb::MsMs 2345587 Specdb::MsMs 2626670 Specdb::MsMs 2626671 Specdb::MsMs 2626672 Specdb::MsMs 2727176 Specdb::MsMs 2727177 Specdb::MsMs 2727178 Specdb::MsMs 3079611 Specdb::MsMs 3079612 Specdb::MsMs 3079613 131773789 FDB038260