1.0 2020-03-04 19:22:32 UTC 2020-04-22 16:19:11 UTC BMDB0067596 BMDB67596 TG(i-20:0/10:0/i-18:0) 1-Isoeicosanoyl-2-decanoyl-3-isooctadecanoyl-glycerol TG(48:0) Tag(i-20:0/10:0/i-18:0) Tag(48:0) Triacylglycerol(i-20:0/10:0/i-18:0) Triacylglycerol(48:0) Triacylglycerol Triglyceride 1-Isoeicosanoyl-2-animal fats-3-isooctadecanoyl-glycerol 1-Isoeicosanoyl-2-decanoic acid-3-isooctadecanoyl-glycerol Tracylglycerol(48:0) Tracylglycerol(i-20:0/10:0/i-18:0) TG(i-20:0/10:0/i-18:0) C51H98O6 807.339 806.736340876 (2S)-2-(decanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl 18-methylnonadecanoate (2S)-2-(decanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl 18-methylnonadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC InChI=1S/C51H98O6/c1-6-7-8-9-24-33-38-43-51(54)57-48(45-56-50(53)42-37-32-28-23-19-15-14-17-21-26-30-35-40-47(4)5)44-55-49(52)41-36-31-27-22-18-13-11-10-12-16-20-25-29-34-39-46(2)3/h46-48H,6-45H2,1-5H3/t48-/m0/s1 JKCYBSKRBLGQSP-DYVQZXGMSA-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 10.31 ALOGPS logs -7.88 ALOGPS logp 18.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(decanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl 18-methylnonadecanoate ChemAxon average_mass 807.339 ChemAxon mono_mass 806.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC ChemAxon formula C51H98O6 ChemAxon inchi InChI=1S/C51H98O6/c1-6-7-8-9-24-33-38-43-51(54)57-48(45-56-50(53)42-37-32-28-23-19-15-14-17-21-26-30-35-40-47(4)5)44-55-49(52)41-36-31-27-22-18-13-11-10-12-16-20-25-29-34-39-46(2)3/h46-48H,6-45H2,1-5H3/t48-/m0/s1 ChemAxon inchikey JKCYBSKRBLGQSP-DYVQZXGMSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 241.19 ChemAxon polarizability 108.88 ChemAxon rotatable_bond_count 48 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 611428 Specdb::MsMs 611429 Specdb::MsMs 611430 Specdb::MsMs 941155 Specdb::MsMs 941156 Specdb::MsMs 941157 Specdb::MsMs 2642424 Specdb::MsMs 2642425 Specdb::MsMs 2642426 Specdb::MsMs 2672444 Specdb::MsMs 2672445 Specdb::MsMs 2672446 Specdb::MsMs 2851153 Specdb::MsMs 2851154 Specdb::MsMs 2851155 Specdb::MsMs 3032354 Specdb::MsMs 3032355 Specdb::MsMs 3032356 Specdb::MsMs 3096733 Specdb::MsMs 3096734 Specdb::MsMs 3096735 Specdb::CMs 230638 59665781 FDB036249 131771847