1.0 2019-08-08 05:46:44 UTC 2020-04-06 23:40:15 UTC FDB043275 TG(8:0/i-13:0/i-18:0) C42H80O6 681.096 680.595490296 (2S)-2-[(11-methyldodecanoyl)oxy]-3-(octanoyloxy)propyl 16-methylheptadecanoate (2S)-2-[(11-methyldodecanoyl)oxy]-3-(octanoyloxy)propyl 16-methylheptadecanoate [H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C InChI=1S/C42H80O6/c1-6-7-8-20-27-32-40(43)46-35-39(48-42(45)34-29-24-19-15-17-22-26-31-38(4)5)36-47-41(44)33-28-23-18-14-12-10-9-11-13-16-21-25-30-37(2)3/h37-39H,6-36H2,1-5H3/t39-/m0/s1 SREKYRCPNHGXOV-KDXMTYKHSA-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 9.70 ALOGPS logs -7.77 ALOGPS solubility 1.16e-05 g/l ALOGPS logp 14.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(11-methyldodecanoyl)oxy]-3-(octanoyloxy)propyl 16-methylheptadecanoate ChemAxon average_mass 681.096 ChemAxon mono_mass 680.595490296 ChemAxon smiles [H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C ChemAxon formula C42H80O6 ChemAxon inchi InChI=1S/C42H80O6/c1-6-7-8-20-27-32-40(43)46-35-39(48-42(45)34-29-24-19-15-17-22-26-31-38(4)5)36-47-41(44)33-28-23-18-14-12-10-9-11-13-16-21-25-30-37(2)3/h37-39H,6-36H2,1-5H3/t39-/m0/s1 ChemAxon inchikey SREKYRCPNHGXOV-KDXMTYKHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 199.78 ChemAxon polarizability 89.46 ChemAxon rotatable_bond_count 39 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 613756 Specdb::MsMs 613757 Specdb::MsMs 613758 Specdb::MsMs 2321998 Specdb::MsMs 2321999 Specdb::MsMs 2322000 Specdb::MsMs 2834415 Specdb::MsMs 2834416 Specdb::MsMs 2834417 Specdb::MsMs 2870582 Specdb::MsMs 2870583 Specdb::MsMs 2870584 Specdb::MsMs 2965254 Specdb::MsMs 2965255 Specdb::MsMs 2965256 Specdb::MsMs 3110420 Specdb::MsMs 3110421 Specdb::MsMs 3110422 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