1.0 2020-03-26 10:16:48 UTC 2020-04-22 20:07:02 UTC BMDB0107312 TG(20:2n6/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)) 1-(11Z,14Z-Eicosadienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol 1-Eicosadienoyl-2-eicosapentaenoyl-3-arachidonoyl-glycerol TAG(20:2/20:5/20:4) TAG(20:2n6/20:5/20:4) TAG(20:2W6/20:5/20:4) TAG(60:11) TG(20:2/20:5/20:4) TG(20:2n6/20:5/20:4) TG(20:2W6/20:5/20:4) TG(60:11) Tracylglycerol(20:2/20:5/20:4) Tracylglycerol(20:2n6/20:5/20:4) Tracylglycerol(20:2W6/20:5/20:4) Tracylglycerol(60:11) Triacylglycerol Triglyceride TG(20:2n6/20:5n3/20:4n6) TG(20:2W6/20:5W3/20:4W6) Tag(20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)) Tag(20:2n6/20:5n3/20:4n6) Tag(20:2W6/20:5W3/20:4W6) Triacylglycerol(20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)) Triacylglycerol(20:2/20:5/20:4) Triacylglycerol(20:2n6/20:5n3/20:4n6) Triacylglycerol(20:2W6/20:5W3/20:4W6) Triacylglycerol(60:11) TG(20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)) TG(20:2n6/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)) C63H100O6 953.487 952.75199094 (2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate [H][C@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-30,34,36-37,39,43,45-46,48,60H,4-8,10-11,13-15,22-24,31-33,35,38,40-42,44,47,49-59H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,39-36-,46-43-,48-45-/t60-/m1/s1 KWHSDMISQPUQKM-KACIZCAKSA-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 10.05 ALOGPS logs -8.16 ALOGPS logp 20.28 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate ChemAxon average_mass 953.487 ChemAxon mono_mass 952.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C63H100O6 ChemAxon inchi InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-30,34,36-37,39,43,45-46,48,60H,4-8,10-11,13-15,22-24,31-33,35,38,40-42,44,47,49-59H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,39-36-,46-43-,48-45-/t60-/m1/s1 ChemAxon inchikey KWHSDMISQPUQKM-KACIZCAKSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 308.78 ChemAxon polarizability 121.31 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 642952 Specdb::MsMs 642953 Specdb::MsMs 642954 Specdb::MsMs 954010 Specdb::MsMs 954011 Specdb::MsMs 954012 Specdb::MsMs 2398389 Specdb::MsMs 2398390 Specdb::MsMs 2398391 Specdb::MsMs 2537321 Specdb::MsMs 2537322 Specdb::MsMs 2537323 Specdb::MsMs 2545429 Specdb::MsMs 2545430 Specdb::MsMs 2545431 Specdb::MsMs 2758047 Specdb::MsMs 2758048 Specdb::MsMs 2758049 Specdb::MsMs 2817765 Specdb::MsMs 2817766 Specdb::MsMs 2817767 131764244