1.0 2020-03-26 07:55:57 UTC 2020-04-22 19:55:06 UTC BMDB0105441 TG(22:1(13Z)/22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 1-(13Z-Docosenoyl)-2-(13Z-docosenoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol 1-Erucoyl-2-erucoyl-3-eicosapentaenoyl-glycerol TAG(22:1/22:1/20:5) TAG(64:7) TG(22:1/22:1/20:5) TG(64:7) Tracylglycerol(22:1/22:1/20:5) Tracylglycerol(64:7) Triacylglycerol Triglyceride TG(22:1(13Z)/22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)) C67H116O6 1017.659 1016.877191455 (2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propan-2-yl (13Z)-docos-13-enoate (2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propan-2-yl (13Z)-docos-13-enoate [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-30,38,41,47,50,64H,4-8,10-11,13-17,19-20,22-24,31-37,39-40,42-46,48-49,51-63H2,1-3H3/b12-9-,21-18-,28-25-,29-26-,30-27-,41-38-,50-47-/t64-/m1/s1 IUBRHUNDQZHUGN-RMJHPTKOSA-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 Triacylglycerols logp 10.91 ALOGPS logs -8.14 ALOGPS logp 23.5 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propan-2-yl (13Z)-docos-13-enoate ChemAxon average_mass 1017.659 ChemAxon mono_mass 1016.877191455 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C67H116O6 ChemAxon inchi InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-30,38,41,47,50,64H,4-8,10-11,13-17,19-20,22-24,31-37,39-40,42-46,48-49,51-63H2,1-3H3/b12-9-,21-18-,28-25-,29-26-,30-27-,41-38-,50-47-/t64-/m1/s1 ChemAxon inchikey IUBRHUNDQZHUGN-RMJHPTKOSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 322.72 ChemAxon polarizability 133.47 ChemAxon rotatable_bond_count 59 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 577042 Specdb::MsMs 577043 Specdb::MsMs 577044 Specdb::MsMs 2549679 Specdb::MsMs 2549680 Specdb::MsMs 2549681 Specdb::MsMs 2571785 Specdb::MsMs 2571786 Specdb::MsMs 2571787 Specdb::MsMs 2745335 Specdb::MsMs 2745336 Specdb::MsMs 2745337 Specdb::MsMs 2763871 Specdb::MsMs 2763872 Specdb::MsMs 2763873 Specdb::MsMs 2936218 Specdb::MsMs 2936219 Specdb::MsMs 2936220 9546298