1.0 2018-07-17 17:32:18 UTC 2020-04-22 15:52:15 UTC BMDB0062360 BMDB62360 TG(15:0/14:1(9Z)/18:0) TG(15:0/14:1(9Z)/18:0), also known as tag(47:1) or tracylglycerol(47:1), 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(15:0/14:1(9Z)/18:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Pentadecanoyl-2-(9Z-tetradecenoyl)-3-octadecanoyl-glycerol 1-Pentadecanoyl-2-myristoleoyl-3-stearoyl-glycerol TAG(15:0/14:1/18:0) TAG(47:1) TG(15:0/14:1/18:0) TG(47:1) Tracylglycerol(15:0/14:1/18:0) Tracylglycerol(47:1) Triacylglycerol Triglyceride TG(15:0/14:1(9Z)/18:0) C50H94O6 791.296 790.705040747 (2S)-3-(pentadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl octadecanoate (2S)-3-(pentadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl octadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC InChI=1S/C50H94O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(56-50(53)44-41-38-35-32-27-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-23-20-17-14-11-8-5-2/h15,18,47H,4-14,16-17,19-46H2,1-3H3/b18-15-/t47-/m0/s1 LFJDGJMMGMSVRP-GLKDPILHSA-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 18.12 Extrapolated logp 10.60 ALOGPS logs -7.83 ALOGPS logp 18.12 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(pentadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl octadecanoate ChemAxon average_mass 791.296 ChemAxon mono_mass 790.705040747 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC ChemAxon formula C50H94O6 ChemAxon inchi InChI=1S/C50H94O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(56-50(53)44-41-38-35-32-27-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-23-20-17-14-11-8-5-2/h15,18,47H,4-14,16-17,19-46H2,1-3H3/b18-15-/t47-/m0/s1 ChemAxon inchikey LFJDGJMMGMSVRP-GLKDPILHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 237.81 ChemAxon polarizability 105.81 ChemAxon rotatable_bond_count 48 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 662554 Specdb::MsMs 662555 Specdb::MsMs 662556 Specdb::MsMs 961615 Specdb::MsMs 961616 Specdb::MsMs 961617 Specdb::MsMs 2339541 Specdb::MsMs 2339542 Specdb::MsMs 2339543 Specdb::MsMs 2622212 Specdb::MsMs 2622213 Specdb::MsMs 2622214 Specdb::MsMs 2722335 Specdb::MsMs 2722336 Specdb::MsMs 2722337 Specdb::MsMs 3055898 Specdb::MsMs 3055899 Specdb::MsMs 3055900 Specdb::MsMs 3110606 Specdb::MsMs 3110607 Specdb::MsMs 3110608 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 131754293 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