1.0 2020-03-25 17:43:07 UTC 2020-04-22 19:07:10 UTC BMDB0097869 TG(15:0/16:0/18:1(11Z)) 1-Pentadecanoyl-2-hexadecanoyl-3-(11Z-octadecenoyl)-glycerol 1-Pentadecanoyl-2-palmitoyl-3-vaccenoyl-glycerol TAG(15:0/16:0/18:1) TAG(49:1) TG(15:0/16:0/18:1) TG(49:1) Tracylglycerol(15:0/16:0/18:1) Tracylglycerol(49:1) Triacylglycerol Triglyceride TG(15:0/16:0/18:1(11Z)) C52H98O6 819.35 818.736340876 (2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl (11Z)-octadec-11-enoate (2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl (11Z)-octadec-11-enoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h19,22,49H,4-18,20-21,23-48H2,1-3H3/b22-19-/t49-/m0/s1 KWXJMBTWCDOOOM-FMXLGRSFSA-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 logp 10.64 ALOGPS logs -7.87 ALOGPS logp 19.01 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl (11Z)-octadec-11-enoate ChemAxon average_mass 819.35 ChemAxon mono_mass 818.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C52H98O6 ChemAxon inchi InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h19,22,49H,4-18,20-21,23-48H2,1-3H3/b22-19-/t49-/m0/s1 ChemAxon inchikey KWXJMBTWCDOOOM-FMXLGRSFSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 247.01 ChemAxon polarizability 109.45 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 660676 Specdb::MsMs 660677 Specdb::MsMs 660678 Specdb::MsMs 960913 Specdb::MsMs 960914 Specdb::MsMs 960915 Specdb::MsMs 2444725 Specdb::MsMs 2444726 Specdb::MsMs 2444727 Specdb::MsMs 2811269 Specdb::MsMs 2811270 Specdb::MsMs 2811271 Specdb::MsMs 2872673 Specdb::MsMs 2872674 Specdb::MsMs 2872675 Specdb::MsMs 2894318 Specdb::MsMs 2894319 Specdb::MsMs 2894320 Specdb::MsMs 2993828 Specdb::MsMs 2993829 Specdb::MsMs 2993830 131754160