1.0 2020-03-25 20:37:16 UTC 2020-04-22 19:12:49 UTC BMDB0098762 TG(16:0/20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)) 1-Hexadecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerol 1-Palmitoyl-2-meadoyl-3-g-linolenoyl-glycerol TAG(16:0/20:3/18:3) TAG(54:6) TG(16:0/20:3/18:3) TG(54:6) Tracylglycerol(16:0/20:3/18:3) Tracylglycerol(54:6) Triacylglycerol Triglyceride TG(16:0/20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)) C57H98O6 879.405 878.736340876 (2S)-1-(hexadecanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate (2S)-1-(hexadecanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,25-27,29-30,33,35,38-39,42,54H,4-16,18-19,21-24,28,31-32,34,36-37,40-41,43-53H2,1-3H3/b20-17-,27-25-,29-26-,33-30-,38-35-,42-39-/t54-/m0/s1 VWDBUORCZVHONI-YZTAWGJESA-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 10.73 ALOGPS logs -8.03 ALOGPS logp 19.42 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-(hexadecanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate ChemAxon average_mass 879.405 ChemAxon mono_mass 878.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC ChemAxon formula C57H98O6 ChemAxon inchi InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,25-27,29-30,33,35,38-39,42,54H,4-16,18-19,21-24,28,31-32,34,36-37,40-41,43-53H2,1-3H3/b20-17-,27-25-,29-26-,33-30-,38-35-,42-39-/t54-/m0/s1 ChemAxon inchikey VWDBUORCZVHONI-YZTAWGJESA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 275.6 ChemAxon polarizability 113.73 ChemAxon rotatable_bond_count 50 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::MsMs 612400 Specdb::MsMs 612401 Specdb::MsMs 612402 Specdb::MsMs 941551 Specdb::MsMs 941552 Specdb::MsMs 941553 Specdb::MsMs 2700823 Specdb::MsMs 2700824 Specdb::MsMs 2700825 Specdb::MsMs 2808413 Specdb::MsMs 2808414 Specdb::MsMs 2808415 Specdb::MsMs 2899935 Specdb::MsMs 2899936 Specdb::MsMs 2899937 Specdb::MsMs 3066782 Specdb::MsMs 3066783 Specdb::MsMs 3066784 Specdb::MsMs 3115914 Specdb::MsMs 3115915 Specdb::MsMs 3115916 131755247