1.0 2020-04-03 14:11:57 UTC 2020-04-03 14:11:59 UTC FDB097815 TG(15:0/15:0/22:4(7Z,10Z,13Z,16Z))[iso3] C53H96O6 829.345 828.720690811 (2S)-2,3-bis(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (2S)-2,3-bis(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C53H96O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-24-22-20-17-14-11-8-5-2/h16,19,23,25,28-29,50H,4-15,17-18,20-22,24,26-27,30-49H2,1-3H3/b19-16-,25-23-,29-28-/t50-/m0/s1 XGLSJRPIBRAFDY-LXQIPBIJSA-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 10.79 ALOGPS logs -8.11 ALOGPS solubility 6.61e-06 g/l ALOGPS logp 19.25 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate ChemAxon average_mass 829.345 ChemAxon mono_mass 828.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C53H96O6 ChemAxon inchi InChI=1S/C53H96O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-24-22-20-17-14-11-8-5-2/h16,19,23,25,28-29,50H,4-15,17-18,20-22,24,26-27,30-49H2,1-3H3/b19-16-,25-23-,29-28-/t50-/m0/s1 ChemAxon inchikey XGLSJRPIBRAFDY-LXQIPBIJSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 264.16 ChemAxon polarizability 112.95 ChemAxon rotatable_bond_count 50 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 595981 Specdb::MsMs 595982 Specdb::MsMs 595983 Specdb::MsMs 934921 Specdb::MsMs 934922 Specdb::MsMs 934923 Specdb::MsMs 2414041 Specdb::MsMs 2414042 Specdb::MsMs 2414043 Specdb::MsMs 2551127 Specdb::MsMs 2551128 Specdb::MsMs 2551129 Specdb::MsMs 2661151 Specdb::MsMs 2661152 Specdb::MsMs 2661153 Specdb::MsMs 2766698 Specdb::MsMs 2766699 Specdb::MsMs 2766700 Specdb::MsMs 3073500 Specdb::MsMs 3073501 Specdb::MsMs 3073502 Milk (Cow) Type 2 specific 434.708333 2028.0 3.0 uM