1.0 2020-03-26 09:58:52 UTC 2020-04-22 20:05:33 UTC BMDB0107078 TG(20:2n6/16:1(9Z)/20:4(5Z,8Z,11Z,14Z)) 1-(11Z,14Z-Eicosadienoyl)-2-(9Z-hexadecenoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol 1-Eicosadienoyl-2-palmitoleoyl-3-arachidonoyl-glycerol TAG(20:2/16:1/20:4) TAG(20:2n6/16:1/20:4) TAG(20:2W6/16:1/20:4) TAG(56:7) TG(20:2/16:1/20:4) TG(20:2n6/16:1/20:4) TG(20:2W6/16:1/20:4) TG(56:7) Tracylglycerol(20:2/16:1/20:4) Tracylglycerol(20:2n6/16:1/20:4) Tracylglycerol(20:2W6/16:1/20:4) Tracylglycerol(56:7) Triacylglycerol Triglyceride TG(20:2n6/16:1n7/20:4n6) TG(20:2W6/16:1W7/20:4W6) Tag(20:2(11Z,14Z)/16:1(9Z)/20:4(5Z,8Z,11Z,14Z)) Tag(20:2n6/16:1n7/20:4n6) Tag(20:2W6/16:1W7/20:4W6) Triacylglycerol(20:2(11Z,14Z)/16:1(9Z)/20:4(5Z,8Z,11Z,14Z)) Triacylglycerol(20:2/16:1/20:4) Triacylglycerol(20:2n6/16:1n7/20:4n6) Triacylglycerol(20:2W6/16:1W7/20:4W6) Triacylglycerol(56:7) TG(20:2(11Z,14Z)/16:1(9Z)/20:4(5Z,8Z,11Z,14Z)) TG(20:2n6/16:1(9Z)/20:4(5Z,8Z,11Z,14Z)) C59H100O6 905.443 904.75199094 (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate [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)CCCCCCC\C=C/CCCCCC InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(60)63-54-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-28,31,34,39,42,56H,4-15,18,22-23,29-30,32-33,35-38,40-41,43-55H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,28-26-,34-31-,42-39-/t56-/m1/s1 NKMIQOUYQWIUGT-SWFIHPMBSA-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 10.67 ALOGPS logs -8.13 ALOGPS logp 19.95 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate ChemAxon average_mass 905.443 ChemAxon mono_mass 904.75199094 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)CCCCCCC\C=C/CCCCCC ChemAxon formula C59H100O6 ChemAxon inchi InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(60)63-54-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-28,31,34,39,42,56H,4-15,18,22-23,29-30,32-33,35-38,40-41,43-55H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,28-26-,34-31-,42-39-/t56-/m1/s1 ChemAxon inchikey NKMIQOUYQWIUGT-SWFIHPMBSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 285.91 ChemAxon polarizability 117.15 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 667732 Specdb::MsMs 667733 Specdb::MsMs 667734 Specdb::MsMs 963658 Specdb::MsMs 963659 Specdb::MsMs 963660 Specdb::MsMs 2386625 Specdb::MsMs 2386626 Specdb::MsMs 2386627 Specdb::MsMs 2472234 Specdb::MsMs 2472235 Specdb::MsMs 2472236 Specdb::MsMs 2782318 Specdb::MsMs 2782319 Specdb::MsMs 2782320 Specdb::MsMs 2895089 Specdb::MsMs 2895090 Specdb::MsMs 2895091 Specdb::MsMs 2927383 Specdb::MsMs 2927384 Specdb::MsMs 2927385 131764018