1.0 2018-07-17 17:44:54 UTC 2020-04-22 15:52:44 UTC BMDB0062508 BMDB62508 TG(18:1(9Z)/15:0/22:1(13Z)) TG(18:1(9Z)/15:0/22:1(13Z)), also known as tag(18:1/15:0/22:1) or tag(55:2), 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(9Z)/15:0/22:1(13Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-(9Z-Octadecenoyl)-2-pentadecanoyl-3-(13Z-docosenoyl)-glycerol 1-Oleoyl-2-pentadecanoyl-3-erucoyl-glycerol TAG(18:1/15:0/22:1) TAG(55:2) TG(18:1/15:0/22:1) TG(55:2) Tracylglycerol(18:1/15:0/22:1) Tracylglycerol(55:2) Triacylglycerol Triglyceride TG(18:1(9Z)/15:0/22:1(13Z)) C58H108O6 901.496 900.814591198 (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate [H][C@@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCC InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-26-23-20-17-14-11-8-5-2/h25-27,31,55H,4-24,28-30,32-54H2,1-3H3/b27-25-,31-26-/t55-/m0/s1 WDEQRGGWWPURTM-JPVYIBRBSA-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 21.31 Extrapolated logp 10.75 ALOGPS logs -8.08 ALOGPS logp 21.31 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate ChemAxon average_mass 901.496 ChemAxon mono_mass 900.814591198 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C58H108O6 ChemAxon inchi InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-26-23-20-17-14-11-8-5-2/h25-27,31,55H,4-24,28-30,32-54H2,1-3H3/b27-25-,31-26-/t55-/m0/s1 ChemAxon inchikey WDEQRGGWWPURTM-JPVYIBRBSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 275.73 ChemAxon polarizability 120.88 ChemAxon rotatable_bond_count 55 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 651139 Specdb::MsMs 651140 Specdb::MsMs 651141 Specdb::MsMs 957142 Specdb::MsMs 957143 Specdb::MsMs 957144 Specdb::MsMs 2479003 Specdb::MsMs 2479004 Specdb::MsMs 2479005 Specdb::MsMs 2794268 Specdb::MsMs 2794269 Specdb::MsMs 2794270 Specdb::MsMs 3017148 Specdb::MsMs 3017149 Specdb::MsMs 3017150 Specdb::MsMs 3058672 Specdb::MsMs 3058673 Specdb::MsMs 3058674 Specdb::MsMs 3108023 Specdb::MsMs 3108024 Specdb::MsMs 3108025 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 131760518 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