1.0 2020-03-26 12:08:07 UTC 2020-04-22 20:16:05 UTC BMDB0108738 TG(22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6/18:4(6Z,9Z,12Z,15Z)) 1-(4Z,7Z,10Z,13Z,16Z-Docosapentaenoyl)-2-(11Z,14Z-eicosadienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerol 1-Osbondoyl-2-eicosadienoyl-3-stearidonoyl-glycerol TAG(22:5/20:2/18:4) TAG(22:5/20:2n6/18:4) TAG(22:5/20:2W6/18:4) TAG(60:11) TG(22:5/20:2/18:4) TG(22:5/20:2n6/18:4) TG(22:5/20:2W6/18:4) TG(60:11) Tracylglycerol(22:5/20:2/18:4) Tracylglycerol(22:5/20:2n6/18:4) Tracylglycerol(22:5/20:2W6/18:4) Tracylglycerol(60:11) Triacylglycerol Triglyceride TG(22:5n6/20:2n6/18:4n3) TG(22:5W6/20:2W6/18:4W3) Tag(22:5(4Z,7Z,10Z,13Z,16Z)/20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) Tag(22:5n6/20:2n6/18:4n3) Tag(22:5W6/20:2W6/18:4W3) Triacylglycerol(22:5(4Z,7Z,10Z,13Z,16Z)/20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) Triacylglycerol(22:5/20:2/18:4) Triacylglycerol(22:5n6/20:2n6/18:4n3) Triacylglycerol(22:5W6/20:2W6/18:4W3) Triacylglycerol(60:11) TG(22:5(4Z,7Z,10Z,13Z,16Z)/20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) TG(22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6/18:4(6Z,9Z,12Z,15Z)) C63H100O6 953.487 952.75199094 (2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate [H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,31,33-34,38,40-41,43,47,50,60H,4-8,10-11,13-15,22-24,30,32,35-37,39,42,44-46,48-49,51-59H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,41-38-,43-40-,50-47-/t60-/m1/s1 MDKFQYLWNPEPSF-LMMYIESBSA-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 10.06 ALOGPS logs -8.16 ALOGPS logp 20.28 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate ChemAxon average_mass 953.487 ChemAxon mono_mass 952.75199094 ChemAxon smiles [H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C63H100O6 ChemAxon inchi InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,31,33-34,38,40-41,43,47,50,60H,4-8,10-11,13-15,22-24,30,32,35-37,39,42,44-46,48-49,51-59H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,41-38-,43-40-,50-47-/t60-/m1/s1 ChemAxon inchikey MDKFQYLWNPEPSF-LMMYIESBSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 308.78 ChemAxon polarizability 119.27 ChemAxon rotatable_bond_count 51 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 598327 Specdb::MsMs 598328 Specdb::MsMs 598329 Specdb::MsMs 935866 Specdb::MsMs 935867 Specdb::MsMs 935868 Specdb::MsMs 2272371 Specdb::MsMs 2272372 Specdb::MsMs 2272373 Specdb::MsMs 2347529 Specdb::MsMs 2347530 Specdb::MsMs 2347531 Specdb::MsMs 2815510 Specdb::MsMs 2815511 Specdb::MsMs 2815512 Specdb::MsMs 2893664 Specdb::MsMs 2893665 Specdb::MsMs 2893666 Specdb::MsMs 2983520 Specdb::MsMs 2983521 Specdb::MsMs 2983522 131765591