1.0 2018-07-17 17:31:07 UTC 2020-04-22 15:52:12 UTC BMDB0062348 BMDB62348 TG(15:0/22:0/18:3(9Z,12Z,15Z)) TG(15:0/22:0/18:3(9Z,12Z,15Z)), also known as tag(15:0/22:0/18:3) or tag(55:3), 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. TG(15:0/22:0/18:3(9Z,12Z,15Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Pentadecanoyl-2-behenoyl-3-a-linolenoyl-glycerol 1-Pentadecanoyl-2-docosanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol TAG(15:0/22:0/18:3) TAG(55:3) TG(15:0/22:0/18:3) TG(55:3) Tracylglycerol(15:0/22:0/18:3) Tracylglycerol(55:3) Triacylglycerol Triglyceride TG(15:0/22:0/18:3(9Z,12Z,15Z)) C58H106O6 899.48 898.798941133 (2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(pentadecanoyloxy)propan-2-yl docosanoate (2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(pentadecanoyloxy)propan-2-yl docosanoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C58H106O6/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(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,31,55H,4-7,9-10,12-16,18-19,21-25,27-30,32-54H2,1-3H3/b11-8-,20-17-,31-26-/t55-/m0/s1 GNXLOCJIEADZDN-UJKDMMPKSA-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 Solid logp 20.95 Extrapolated logp 10.84 ALOGPS logs -8.17 ALOGPS logp 20.95 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(pentadecanoyloxy)propan-2-yl docosanoate ChemAxon average_mass 899.48 ChemAxon mono_mass 898.798941133 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC ChemAxon formula C58H106O6 ChemAxon inchi InChI=1S/C58H106O6/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(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,31,55H,4-7,9-10,12-16,18-19,21-25,27-30,32-54H2,1-3H3/b11-8-,20-17-,31-26-/t55-/m0/s1 ChemAxon inchikey GNXLOCJIEADZDN-UJKDMMPKSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 276.85 ChemAxon polarizability 120.75 ChemAxon rotatable_bond_count 54 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 655279 Specdb::MsMs 655280 Specdb::MsMs 655281 Specdb::MsMs 958678 Specdb::MsMs 958679 Specdb::MsMs 958680 Specdb::MsMs 2456181 Specdb::MsMs 2456182 Specdb::MsMs 2456183 Specdb::MsMs 2479063 Specdb::MsMs 2479064 Specdb::MsMs 2479065 Specdb::MsMs 2595169 Specdb::MsMs 2595170 Specdb::MsMs 2595171 Specdb::MsMs 2695557 Specdb::MsMs 2695558 Specdb::MsMs 2695559 Specdb::MsMs 3045010 Specdb::MsMs 3045011 Specdb::MsMs 3045012 Milk By GC-MS and RP-UPLC-Qtrap Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. 28965405 131754255 Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. 28965405