1.0 2016-10-03 18:08:02 UTC 2020-05-11 19:11:41 UTC BMDB0010501 BMDB10501 TG(18:3(9Z,12Z,15Z)/18:0/18:3(9Z,12Z,15Z))[iso3] TG(18:3(9Z,12Z,15Z)/18:0/18:3(9Z,12Z,15Z)), also known as tag(18:3/18:0/18:3) or 1-a-linolenoyl-2-stearoyl-3-a-linolenoyl-glycerol, 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(18:3(9Z,12Z,15Z)/18:0/18:3(9Z,12Z,15Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-a-Linolenoyl-2-stearoyl-3-a-linolenoyl-glycerol 1-alpha-Linolenoyl-2-stearoyl-3-alpha-linolenoyl-glycerol TAG(18:3/18:0/18:3) TAG(18:3n3/18:0/18:3n3) TAG(18:3W3/18:0/18:3W3) TAG(54:6) TG(18:3/18:0/18:3) TG(18:3n3/18:0/18:3n3) TG(18:3W3/18:0/18:3W3) TG(54:6) Tracylglycerol(18:3/18:0/18:3) Tracylglycerol(18:3n3/18:0/18:3n3) Tracylglycerol(18:3W3/18:0/18:3W3) Tracylglycerol(54:6) Triacylglycerol Triglyceride 1-(9Z,12Z,15Z-Octadeatrienoyl)-2-octadecanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol TG(18:3(9Z,12Z,15Z)/18:0/18:3(9Z,12Z,15Z)) C57H98O6 879.3844 878.736340868 3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate [H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,54H,4-6,9,12-15,18,21-24,27,30-53H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26- YNIUACHBBNUDCJ-AEIMPNQHSA-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 10.69 ALOGPS logs -8.04 ALOGPS logp 19.42 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate ChemAxon average_mass 879.3844 ChemAxon mono_mass 878.736340868 ChemAxon smiles [H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C57H98O6 ChemAxon inchi InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,54H,4-6,9,12-15,18,21-24,27,30-53H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26- ChemAxon inchikey YNIUACHBBNUDCJ-AEIMPNQHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 275.6 ChemAxon polarizability 113.61 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 605923 Specdb::MsMs 605924 Specdb::MsMs 605925 Specdb::MsMs 2659246 Specdb::MsMs 2659247 Specdb::MsMs 2659248 Specdb::MsMs 2681748 Specdb::MsMs 2681749 Specdb::MsMs 2681750 Specdb::MsMs 2834835 Specdb::MsMs 2834836 Specdb::MsMs 2834837 Specdb::MsMs 2870636 Specdb::MsMs 2870637 Specdb::MsMs 2870638 Specdb::MsMs 3092305 Specdb::MsMs 3092306 Specdb::MsMs 3092307 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 24768259 53480549 89166 FDB027652 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