1.0 2016-10-03 18:06:27 UTC 2020-05-11 19:11:31 UTC BMDB0010427 BMDB10427 TG(18:0/14:0/18:0)[iso3] TG(18:0/14:0/18:0), also known as triacylglycerol or triglyceride, 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(18:0/14:0/18:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Triacylglycerol 1-stearoyl-2-myristoyl-3-stearoyl-glycerol Triglyceride TG(18:0/14:0/18:0) TAG(18:0/14:0/18:0) Tracylglycerol(50:0) TAG(50:0) TG(50:0) 1-octadecanoyl-2-tetradecanoyl-3-octadecanoyl-glycerol Tracylglycerol(18:0/14:0/18:0) C53H102O6 835.3734 834.767640996 3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl octadecanoate 3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl octadecanoate [H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3 MARPCPMDFOPPJX-UHFFFAOYSA-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 10.64 ALOGPS logs -7.88 ALOGPS logp 19.81 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl octadecanoate ChemAxon average_mass 835.3734 ChemAxon mono_mass 834.767640996 ChemAxon smiles [H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC ChemAxon formula C53H102O6 ChemAxon inchi InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3 ChemAxon inchikey MARPCPMDFOPPJX-UHFFFAOYSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 250.49 ChemAxon polarizability 113.28 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 630049 Specdb::MsMs 630050 Specdb::MsMs 630051 Specdb::MsMs 2464149 Specdb::MsMs 2464150 Specdb::MsMs 2464151 Specdb::MsMs 2501555 Specdb::MsMs 2501556 Specdb::MsMs 2501557 Specdb::MsMs 2660530 Specdb::MsMs 2660531 Specdb::MsMs 2660532 Specdb::MsMs 2893589 Specdb::MsMs 2893590 Specdb::MsMs 2893591 Specdb::MsMs 3018573 Specdb::MsMs 3018574 Specdb::MsMs 3018575 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Milk Raw 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 FDB027578 474882 545588 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