1.0 2016-10-03 18:06:36 UTC 2020-05-11 19:11:32 UTC BMDB0010434 BMDB10434 TG(18:1(11Z)/14:0/18:1(11Z))[iso3] TG(18:1(11Z)/14:0/18:1(11Z)), also known as tag(18:1/14:0/18:1) or tracylglycerol(50:2), 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(18:1(11Z)/14:0/18:1(11Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Tracylglycerol(50:2) TAG(18:1/14:0/18:1) Triglyceride 1-Vaccenoyl-2-myristoyl-3-vaccenoyl-glycerol TG(18:1/14:0/18:1) TG(50:2) Tracylglycerol(18:1/14:0/18:1) TAG(50:2) 1-(11Z-Octadecenoyl)-2-tetradecanoyl-3-(11Z-octadecenoyl)-glycerol Triacylglycerol TG(18:1(11Z)/14:0/18:1(11Z)) C53H98O6 831.3416 830.736340868 3-[(11Z)-octadec-11-enoyloxy]-2-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoate 3-[(11Z)-octadec-11-enoyloxy]-2-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoate [H]C(COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCC InChI=1S/C53H98O6/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/h19-20,22-23,50H,4-18,21,24-49H2,1-3H3/b22-19-,23-20- KSDAXSHCJFDETR-IKJQKJQYSA-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 10.70 ALOGPS logs -8.06 ALOGPS logp 19.09 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 3-[(11Z)-octadec-11-enoyloxy]-2-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoate ChemAxon average_mass 831.3416 ChemAxon mono_mass 830.736340868 ChemAxon smiles [H]C(COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCC ChemAxon formula C53H98O6 ChemAxon inchi InChI=1S/C53H98O6/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/h19-20,22-23,50H,4-18,21,24-49H2,1-3H3/b22-19-,23-20- ChemAxon inchikey KSDAXSHCJFDETR-IKJQKJQYSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 252.73 ChemAxon polarizability 110.67 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 589054 Specdb::MsMs 589055 Specdb::MsMs 589056 Specdb::MsMs 2600204 Specdb::MsMs 2600205 Specdb::MsMs 2600206 Specdb::MsMs 2617973 Specdb::MsMs 2617974 Specdb::MsMs 2617975 Specdb::MsMs 2723379 Specdb::MsMs 2723380 Specdb::MsMs 2723381 Specdb::MsMs 2754400 Specdb::MsMs 2754401 Specdb::MsMs 2754402 Specdb::MsMs 2951343 Specdb::MsMs 2951344 Specdb::MsMs 2951345 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 53480498 88995 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