1.0 2020-03-26 12:39:45 UTC 2020-04-22 20:18:38 UTC BMDB0109143 TG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-2-(13Z,16Z-docosadienoyl)-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol 1-Stearidonoyl-2-docosadienoyl-3-eicsoatetraenoyl-glycerol TAG(18:4/22:2/20:4) TAG(60:10) TG(18:4/22:2/20:4) TG(60:10) Tracylglycerol(18:4/22:2/20:4) Tracylglycerol(60:10) Triacylglycerol Triglyceride TG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) C63H102O6 955.503 954.767641004 (2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate (2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate [H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-29,34-35,38,40,43,60H,4-7,10,13-15,22-24,30-33,36-37,39,41-42,44-59H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-27-,38-35-,43-40-/t60-/m0/s1 PTSQXKFHEOEPFF-BWZJOCMQSA-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 10.31 ALOGPS logs -8.29 ALOGPS logp 20.64 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate ChemAxon average_mass 955.503 ChemAxon mono_mass 954.767641004 ChemAxon smiles [H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C63H102O6 ChemAxon inchi InChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-29,34-35,38,40,43,60H,4-7,10,13-15,22-24,30-33,36-37,39,41-42,44-59H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-27-,38-35-,43-40-/t60-/m0/s1 ChemAxon inchikey PTSQXKFHEOEPFF-BWZJOCMQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 307.67 ChemAxon polarizability 120.64 ChemAxon rotatable_bond_count 52 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 635443 Specdb::MsMs 635444 Specdb::MsMs 635445 Specdb::MsMs 950887 Specdb::MsMs 950888 Specdb::MsMs 950889 Specdb::MsMs 2370173 Specdb::MsMs 2370174 Specdb::MsMs 2370175 Specdb::MsMs 2568070 Specdb::MsMs 2568071 Specdb::MsMs 2568072 Specdb::MsMs 2657044 Specdb::MsMs 2657045 Specdb::MsMs 2657046 Specdb::MsMs 3013871 Specdb::MsMs 3013872 Specdb::MsMs 3013873 Specdb::MsMs 3118384 Specdb::MsMs 3118385 Specdb::MsMs 3118386 131765999