1.0 2020-04-03 14:13:56 UTC 2020-04-03 14:13:57 UTC FDB097825 TG(13:0/18:2(9Z,12Z)/21:0)[iso6] C55H102O6 859.415 858.767641004 (2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tridecanoyloxy)propyl henicosanoate (2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tridecanoyloxy)propyl henicosanoate [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-25-23-20-17-14-11-8-5-2/h17,20,25,29,52H,4-16,18-19,21-24,26-28,30-51H2,1-3H3/b20-17-,29-25-/t52-/m0/s1 CNPYKTUWCNLZQA-SBNBWDRPSA-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 10.77 ALOGPS logs -8.05 ALOGPS solubility 7.59e-06 g/l ALOGPS logp 19.98 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tridecanoyloxy)propyl henicosanoate ChemAxon average_mass 859.415 ChemAxon mono_mass 858.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C55H102O6 ChemAxon inchi InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-25-23-20-17-14-11-8-5-2/h17,20,25,29,52H,4-16,18-19,21-24,26-28,30-51H2,1-3H3/b20-17-,29-25-/t52-/m0/s1 ChemAxon inchikey CNPYKTUWCNLZQA-SBNBWDRPSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 261.93 ChemAxon polarizability 114.82 ChemAxon rotatable_bond_count 52 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Milk (Cow) Type 2 specific 1031.625 3094.0 20.0 uM