1.0 2020-03-06 06:12:58 UTC 2020-04-22 17:24:56 UTC BMDB0077934 BMDB77934 TG(12:0/a-25:0/i-20:0)[rac] 1-dodecanoyl-2-anteisopentacosanoyl-3-isoeicosanoyl-glycerol TAG(12:0/a-25:0/i-20:0) Triacylglycerol Triglyceride TG(12:0/a-25:0/i-20:0) TG(12:0/a-25:0/i-20:0)[rac] TG(57:0) Tracylglycerol(12:0/a-25:0/i-20:0) TAG(57:0) Tracylglycerol(57:0) (2S)-1-(Dodecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 22-methyltetracosanoic acid C60H116O6 933.582 932.877191455 (2S)-1-(dodecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 22-methyltetracosanoate (2S)-1-(dodecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 22-methyltetracosanoate [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC InChI=1S/C60H116O6/c1-6-8-9-10-11-28-35-40-45-50-58(61)64-53-57(54-65-59(62)51-46-41-36-31-26-22-19-18-20-24-29-33-38-43-48-55(3)4)66-60(63)52-47-42-37-32-27-23-17-15-13-12-14-16-21-25-30-34-39-44-49-56(5)7-2/h55-57H,6-54H2,1-5H3/t56?,57-/m0/s1 QKUKPFMKHQILSN-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 10.57 ALOGPS logs -7.93 ALOGPS logp 22.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-(dodecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 22-methyltetracosanoate ChemAxon average_mass 933.582 ChemAxon mono_mass 932.877191455 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC ChemAxon formula C60H116O6 ChemAxon inchi InChI=1S/C60H116O6/c1-6-8-9-10-11-28-35-40-45-50-58(61)64-53-57(54-65-59(62)51-46-41-36-31-26-22-19-18-20-24-29-33-38-43-48-55(3)4)66-60(63)52-47-42-37-32-27-23-17-15-13-12-14-16-21-25-30-34-39-44-49-56(5)7-2/h55-57H,6-54H2,1-5H3/t56?,57-/m0/s1 ChemAxon inchikey QKUKPFMKHQILSN-WAIPXTBSSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 282.59 ChemAxon polarizability 127.82 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::CMs 221348 Specdb::MsMs 681229 Specdb::MsMs 681230 Specdb::MsMs 681231 Specdb::MsMs 2665822 Specdb::MsMs 2665823 Specdb::MsMs 2665824 Specdb::MsMs 2764524 Specdb::MsMs 2764525 Specdb::MsMs 2764526 Specdb::MsMs 2941774 Specdb::MsMs 2941775 Specdb::MsMs 2941776 Specdb::MsMs 3042919 Specdb::MsMs 3042920 Specdb::MsMs 3042921 Specdb::MsMs 3078105 Specdb::MsMs 3078106 Specdb::MsMs 3078107 FDB068330 74860527 131804716