1.0 2020-03-25 20:42:58 UTC 2020-04-22 19:13:16 UTC BMDB0098832 TG(16:0/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol 1-Palmitoyl-2-linoleoyl-3-docosahexaenoyl-glycerol TAG(16:0/18:2/22:6) TAG(56:8) TG(16:0/18:2/22:6) TG(56:8) Tracylglycerol(16:0/18:2/22:6) Tracylglycerol(56:8) Triacylglycerol Triglyceride TG(16:0/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) C59H98O6 903.427 902.736340876 (2S)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2S)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-27,29-31,34,37,43,46,56H,4-6,8-9,11-15,18,21-24,28,32-33,35-36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,30-29-,31-26-,37-34-,46-43-/t56-/m0/s1 RDZINTYLBOTMAU-CQEMWSBKSA-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 10.56 ALOGPS logs -8.25 ALOGPS logp 19.59 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 903.427 ChemAxon mono_mass 902.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C59H98O6 ChemAxon inchi InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-27,29-31,34,37,43,46,56H,4-6,8-9,11-15,18,21-24,28,32-33,35-36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,30-29-,31-26-,37-34-,46-43-/t56-/m0/s1 ChemAxon inchikey RDZINTYLBOTMAU-CQEMWSBKSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 287.03 ChemAxon polarizability 115.21 ChemAxon rotatable_bond_count 50 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 588463 Specdb::MsMs 588464 Specdb::MsMs 588465 Specdb::MsMs 931972 Specdb::MsMs 931973 Specdb::MsMs 931974 Specdb::MsMs 2584892 Specdb::MsMs 2584893 Specdb::MsMs 2584894 Specdb::MsMs 2665792 Specdb::MsMs 2665793 Specdb::MsMs 2665794 Specdb::MsMs 2691899 Specdb::MsMs 2691900 Specdb::MsMs 2691901 Specdb::MsMs 2799946 Specdb::MsMs 2799947 Specdb::MsMs 2799948 Specdb::MsMs 2882885 Specdb::MsMs 2882886 Specdb::MsMs 2882887 131755335