1.0 2018-07-17 17:28:09 UTC 2020-04-22 15:52:03 UTC BMDB0062313 BMDB62313 TG(14:0/18:3(6Z,9Z,12Z)/16:1(9Z)) TG(14:0/18:3(6Z,9Z,12Z)/16:1(9Z)), also known as tag(14:0/18:3/16:1) or tag(48:4), 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(14:0/18:3(6Z,9Z,12Z)/16:1(9Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Myristoyl-2-g-linolenoyl-3-palmitoleoyl-glycerol 1-Tetradecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(9Z-hexadecenoyl)-glycerol TAG(14:0/18:3/16:1) TAG(48:4) TG(14:0/18:3/16:1) TG(48:4) Tracylglycerol(14:0/18:3/16:1) Tracylglycerol(48:4) Triacylglycerol Triglyceride TG(14:0/18:3(6Z,9Z,12Z)/16:1(9Z)) C51H90O6 799.275 798.673740618 (2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19-20,23-25,30,33,48H,4-15,17-18,21-22,26-29,31-32,34-47H2,1-3H3/b19-16-,23-20-,25-24-,33-30-/t48-/m0/s1 XAVJKUHRLWVFLG-ZPDOMMFMSA-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 Lineolic acids and 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 Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds Solid logp 17.48 Extrapolated logp 10.60 ALOGPS logs -8.04 ALOGPS logp 17.48 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate ChemAxon average_mass 799.275 ChemAxon mono_mass 798.673740618 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C51H90O6 ChemAxon inchi InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19-20,23-25,30,33,48H,4-15,17-18,21-22,26-29,31-32,34-47H2,1-3H3/b19-16-,23-20-,25-24-,33-30-/t48-/m0/s1 ChemAxon inchikey XAVJKUHRLWVFLG-ZPDOMMFMSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 245.76 ChemAxon polarizability 103.9 ChemAxon rotatable_bond_count 46 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::CMs 203346 Specdb::MsMs 612232 Specdb::MsMs 612233 Specdb::MsMs 612234 Specdb::MsMs 941491 Specdb::MsMs 941492 Specdb::MsMs 941493 Specdb::MsMs 2613655 Specdb::MsMs 2613656 Specdb::MsMs 2613657 Specdb::MsMs 2714071 Specdb::MsMs 2714072 Specdb::MsMs 2714073 Specdb::MsMs 2751283 Specdb::MsMs 2751284 Specdb::MsMs 2751285 Specdb::MsMs 2775401 Specdb::MsMs 2775402 Specdb::MsMs 2775403 Specdb::MsMs 2907282 Specdb::MsMs 2907283 Specdb::MsMs 2907284 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 131753686 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