1.0 2020-03-07 15:32:13 UTC 2020-04-22 18:47:23 UTC BMDB0090988 BMDB90988 TG(19:0/10:0/a-13:0)[rac] 1-nonadecanoyl-2-animal fats-3-anteisotridecanoyl-glycerol Tracylglycerol(42:0) 1-nonadecanoyl-2-decanoic acid-3-anteisotridecanoyl-glycerol Triacylglycerol Triglyceride TG(19:0/10:0/a-13:0)[rac] Tracylglycerol(19:0/10:0/a-13:0) TG(19:0/10:0/a-13:0) TAG(42:0) TAG(19:0/10:0/a-13:0) TG(42:0) (2S)-2-(Decanoyloxy)-3-[(10-methyldodecanoyl)oxy]propyl nonadecanoic acid C45H86O6 723.177 722.642440489 (2S)-2-(decanoyloxy)-3-[(10-methyldodecanoyl)oxy]propyl nonadecanoate (2S)-2-(decanoyloxy)-3-[(10-methyldodecanoyl)oxy]propyl nonadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC InChI=1S/C45H86O6/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-24-28-32-36-43(46)49-39-42(51-45(48)38-34-30-23-13-11-9-6-2)40-50-44(47)37-33-29-26-25-27-31-35-41(4)7-3/h41-42H,5-40H2,1-4H3/t41?,42-/m0/s1 PAMCEZKFRNIVMM-QWRJABQPSA-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 10.21 ALOGPS logs -7.76 ALOGPS logp 16.1 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(decanoyloxy)-3-[(10-methyldodecanoyl)oxy]propyl nonadecanoate ChemAxon average_mass 723.177 ChemAxon mono_mass 722.642440489 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC ChemAxon formula C45H86O6 ChemAxon inchi InChI=1S/C45H86O6/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-24-28-32-36-43(46)49-39-42(51-45(48)38-34-30-23-13-11-9-6-2)40-50-44(47)37-33-29-26-25-27-31-35-41(4)7-3/h41-42H,5-40H2,1-4H3/t41?,42-/m0/s1 ChemAxon inchikey PAMCEZKFRNIVMM-QWRJABQPSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 213.63 ChemAxon polarizability 95.94 ChemAxon rotatable_bond_count 43 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 597229 Specdb::MsMs 597230 Specdb::MsMs 597231 Specdb::MsMs 2481133 Specdb::MsMs 2481134 Specdb::MsMs 2481135 Specdb::MsMs 2573902 Specdb::MsMs 2573903 Specdb::MsMs 2573904 Specdb::MsMs 2725559 Specdb::MsMs 2725560 Specdb::MsMs 2725561 Specdb::MsMs 2796410 Specdb::MsMs 2796411 Specdb::MsMs 2796412 Specdb::MsMs 2956299 Specdb::MsMs 2956300 Specdb::MsMs 2956301 FDB081427 74873488 131817679