1.0 2020-03-07 07:37:00 UTC 2020-04-22 18:02:02 UTC BMDB0083807 BMDB83807 TG(a-15:0/18:0/16:0)[rac] 1-anteisopentadecanoyl-2-octadecanoyl-3-hexadecanoyl-glycerol TAG(a-15:0/18:0/16:0) 1-anteisopentadecanoyl-2-stearoyl-3-palmitoyl-glycerol Triacylglycerol Tracylglycerol(a-15:0/18:0/16:0) Triglyceride Tracylglycerol(49:0) TAG(49:0) TG(a-15:0/18:0/16:0) TG(49:0) TG(a-15:0/18:0/16:0)[rac] C52H100O6 821.366 820.75199094 (2R)-1-(hexadecanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propan-2-yl octadecanoate (2R)-1-(hexadecanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propan-2-yl octadecanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C52H100O6/c1-5-8-10-12-14-16-18-20-21-23-25-27-33-37-41-45-52(55)58-49(47-57-51(54)44-40-36-32-29-28-30-34-38-42-48(4)7-3)46-56-50(53)43-39-35-31-26-24-22-19-17-15-13-11-9-6-2/h48-49H,5-47H2,1-4H3/t48?,49-/m1/s1 JOTMWEWCLWQQSW-LGJKLLRXSA-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 10.53 ALOGPS logs -7.88 ALOGPS logp 19.21 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-1-(hexadecanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propan-2-yl octadecanoate ChemAxon average_mass 821.366 ChemAxon mono_mass 820.75199094 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C52H100O6 ChemAxon inchi InChI=1S/C52H100O6/c1-5-8-10-12-14-16-18-20-21-23-25-27-33-37-41-45-52(55)58-49(47-57-51(54)44-40-36-32-29-28-30-34-38-42-48(4)7-3)46-56-50(53)43-39-35-31-26-24-22-19-17-15-13-11-9-6-2/h48-49H,5-47H2,1-4H3/t48?,49-/m1/s1 ChemAxon inchikey JOTMWEWCLWQQSW-LGJKLLRXSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 245.84 ChemAxon polarizability 110.91 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 681703 Specdb::MsMs 681704 Specdb::MsMs 681705 Specdb::MsMs 2301714 Specdb::MsMs 2301715 Specdb::MsMs 2301716 Specdb::MsMs 2588341 Specdb::MsMs 2588342 Specdb::MsMs 2588343 Specdb::MsMs 2688587 Specdb::MsMs 2688588 Specdb::MsMs 2688589 Specdb::MsMs 2964369 Specdb::MsMs 2964370 Specdb::MsMs 2964371 Specdb::MsMs 3064191 Specdb::MsMs 3064192 Specdb::MsMs 3064193 Specdb::CMs 212817 FDB074244 74866365 131810571