1.0 2018-06-25 21:49:05 UTC 2020-04-22 15:51:22 UTC BMDB0062079 BMDB62079 TG(18:1(9Z)/16:0/18:1(9Z)) TG(18:1(9Z)/16:0/18:1(9Z)), also known as tag(18:1/16:0/18:1) or triacylglycerol(52:2), 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)/16:0/18:1(9Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,3-Di-(9Z)-octadecenoyl-2-hexadecanoylglycerol 2-(Palmitoyloxy)propane-1,3-diyl (9Z,9'z)bis-octadec-9-enoate TAG(18:1/16:0/18:1) TAG(52:2) TG(18:1/16:0/18:1) TG(52:2) TG[18:1(Omega-9)/16:0/18:1(omega-9)] Triacylglycerol(18:1/16:0/18:1) Triacylglycerol(52:2) 2-(Palmitoyloxy)propane-1,3-diyl (9Z,9'z)bis-octadec-9-enoic acid 1,3-Do-2PG 1,3-Dioleoylpalmitoylglycerol 1-Palmitoyl-2,3-dioleoylglycerol Tracylglycerol(52:2) 1-Oleoyl-2-palmitoyl-3-oleoyl-glycerol Triglyceride Tracylglycerol(18:1/16:0/18:1) 1-(9Z-Octadecenoyl)-2-hexadecanoyl-3-(9Z-octadecenoyl)-glycerol Triacylglycerol TG(18:1(9Z)/16:0/18:1(9Z)) 1,3-Dioleoyl-2-palmitoylglycerol C55H102O6 859.3948 858.767640996 2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate 2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate [H]C(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26- PPTGNVIVNZLPPS-LBXGSASVSA-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 triglyceride Solid logp 19.98 Extrapolated logp 10.74 ALOGPS logs -8.05 ALOGPS logp 19.98 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate ChemAxon average_mass 859.3948 ChemAxon mono_mass 858.767640996 ChemAxon smiles [H]C(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C55H102O6 ChemAxon inchi InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26- ChemAxon inchikey PPTGNVIVNZLPPS-LBXGSASVSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 261.93 ChemAxon polarizability 114.61 ChemAxon rotatable_bond_count 52 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 626692 Specdb::MsMs 626693 Specdb::MsMs 626694 Specdb::MsMs 1459946 Specdb::MsMs 1459947 Specdb::MsMs 1459948 Specdb::MsMs 2581014 Specdb::MsMs 2581015 Specdb::MsMs 2581016 Specdb::MsMs 2787202 Specdb::MsMs 2787203 Specdb::MsMs 2787204 Specdb::MsMs 2850958 Specdb::MsMs 2850959 Specdb::MsMs 2850960 Specdb::MsMs 3046507 Specdb::MsMs 3046508 Specdb::MsMs 3046509 Specdb::MsMs 3094510 Specdb::MsMs 3094511 Specdb::MsMs 3094512 Milk Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. 11556330 13183955 75846 Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. 11556330