1.0 2020-03-04 22:38:28 UTC 2020-04-22 16:44:45 UTC BMDB0071630 BMDB71630 TG(22:0/14:0/i-16:0) 1-behenoyl-2-myristoyl-3-isohexadecanoyl-glycerol TG(22:0/14:0/i-16:0) TG(52:0) Tag(22:0/14:0/i-16:0) Tag(52:0) Triacylglycerol(22:0/14:0/i-16:0) Triacylglycerol(52:0) Triacylglycerol Triglyceride 1-docosanoyl-2-tetradecanoyl-3-isohexadecanoyl-glycerol Tracylglycerol(22:0/14:0/i-16:0) Tracylglycerol(52:0) C55H106O6 863.447 862.798941133 (2S)-3-[(14-methylpentadecanoyl)oxy]-2-(tetradecanoyloxy)propyl docosanoate (2S)-3-[(14-methylpentadecanoyl)oxy]-2-(tetradecanoyloxy)propyl docosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC InChI=1S/C55H106O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-30-34-38-42-46-53(56)59-49-52(61-55(58)48-44-40-36-32-25-16-14-12-10-8-6-2)50-60-54(57)47-43-39-35-31-28-27-29-33-37-41-45-51(3)4/h51-52H,5-50H2,1-4H3/t52-/m0/s1 DFHWREGSYDNSBT-MPLRIKRWSA-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 10.56 ALOGPS logs -7.89 ALOGPS logp 20.54 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(14-methylpentadecanoyl)oxy]-2-(tetradecanoyloxy)propyl docosanoate ChemAxon average_mass 863.447 ChemAxon mono_mass 862.798941133 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC ChemAxon formula C55H106O6 ChemAxon inchi InChI=1S/C55H106O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-30-34-38-42-46-53(56)59-49-52(61-55(58)48-44-40-36-32-25-16-14-12-10-8-6-2)50-60-54(57)47-43-39-35-31-28-27-29-33-37-41-45-51(3)4/h51-52H,5-50H2,1-4H3/t52-/m0/s1 ChemAxon inchikey DFHWREGSYDNSBT-MPLRIKRWSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 259.64 ChemAxon polarizability 117.59 ChemAxon rotatable_bond_count 53 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 650332 Specdb::MsMs 650333 Specdb::MsMs 650334 Specdb::MsMs 2313830 Specdb::MsMs 2313831 Specdb::MsMs 2313832 Specdb::MsMs 2544802 Specdb::MsMs 2544803 Specdb::MsMs 2544804 Specdb::MsMs 2546502 Specdb::MsMs 2546503 Specdb::MsMs 2546504 Specdb::MsMs 2652665 Specdb::MsMs 2652666 Specdb::MsMs 2652667 Specdb::MsMs 2759648 Specdb::MsMs 2759649 Specdb::MsMs 2759650 FDB040262 131775606