1.0 2019-08-08 03:59:17 UTC 2020-04-06 23:40:07 UTC FDB041865 TG(a-25:0/i-12:0/i-14:0)[rac] C54H104O6 849.42 848.783291069 (2S)-3-[(12-methyltridecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl 22-methyltetracosanoate (2S)-3-[(12-methyltridecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl 22-methyltetracosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C InChI=1S/C54H104O6/c1-7-50(6)42-36-30-23-18-16-14-12-10-8-9-11-13-15-17-19-24-31-37-43-52(55)58-46-51(60-54(57)45-39-33-27-26-29-35-41-49(4)5)47-59-53(56)44-38-32-25-21-20-22-28-34-40-48(2)3/h48-51H,7-47H2,1-6H3/t50?,51-/m0/s1 YQCSSXLTSUSIGL-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. Triacylglycerols Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Aliphatic acyclic compounds 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 logp 10.35 ALOGPS logs -7.93 ALOGPS solubility 1.00e-05 g/l ALOGPS logp 19.79 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(12-methyltridecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl 22-methyltetracosanoate ChemAxon average_mass 849.42 ChemAxon mono_mass 848.783291069 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C ChemAxon formula C54H104O6 ChemAxon inchi InChI=1S/C54H104O6/c1-7-50(6)42-36-30-23-18-16-14-12-10-8-9-11-13-15-17-19-24-31-37-43-52(55)58-46-51(60-54(57)45-39-33-27-26-29-35-41-49(4)5)47-59-53(56)44-38-32-25-21-20-22-28-34-40-48(2)3/h48-51H,7-47H2,1-6H3/t50?,51-/m0/s1 ChemAxon inchikey YQCSSXLTSUSIGL-NPGUAINNSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 254.94 ChemAxon polarizability 114.82 ChemAxon rotatable_bond_count 50 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 656260 Specdb::MsMs 656261 Specdb::MsMs 656262 Specdb::MsMs 959086 Specdb::MsMs 959087 Specdb::MsMs 959088 Specdb::MsMs 2400576 Specdb::MsMs 2400577 Specdb::MsMs 2400578 Specdb::MsMs 2720634 Specdb::MsMs 2720635 Specdb::MsMs 2720636 Specdb::MsMs 2929602 Specdb::MsMs 2929603 Specdb::MsMs 2929604 Specdb::MsMs 2958345 Specdb::MsMs 2958346 Specdb::MsMs 2958347 Specdb::MsMs 3069702 Specdb::MsMs 3069703 Specdb::MsMs 3069704 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823