1.0 2020-03-07 16:35:44 UTC 2020-04-22 18:53:35 UTC BMDB0091972 BMDB91972 TG(i-19:0/18:0/i-15:0) 1-Isononadecanoyl-2-octadecanoyl-3-isopentadecanoyl-glycerol Triacylglycerol TAG(52:0) Triglyceride TAG(i-19:0/18:0/i-15:0) TG(52:0) 1-Isononadecanoyl-2-stearoyl-3-isopentadecanoyl-glycerol Tracylglycerol(i-19:0/18:0/i-15:0) Tracylglycerol(52:0) (2S)-3-[(13-Methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propyl 17-methyloctadecanoic acid TG(i-19:0/18:0/i-15:0) C55H106O6 863.447 862.798941133 (2S)-3-[(13-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propyl 17-methyloctadecanoate (2S)-3-[(13-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propyl 17-methyloctadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C55H106O6/c1-6-7-8-9-10-11-12-13-14-17-21-26-32-37-42-47-55(58)61-52(49-60-54(57)46-41-36-31-27-22-24-29-34-39-44-51(4)5)48-59-53(56)45-40-35-30-25-20-18-15-16-19-23-28-33-38-43-50(2)3/h50-52H,6-49H2,1-5H3/t52-/m0/s1 LPHVUGGSMQRJAM-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 10.43 ALOGPS logs -7.91 ALOGPS logp 20.39 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(13-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propyl 17-methyloctadecanoate ChemAxon average_mass 863.447 ChemAxon mono_mass 862.798941133 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C55H106O6 ChemAxon inchi InChI=1S/C55H106O6/c1-6-7-8-9-10-11-12-13-14-17-21-26-32-37-42-47-55(58)61-52(49-60-54(57)46-41-36-31-27-22-24-29-34-39-44-51(4)5)48-59-53(56)45-40-35-30-25-20-18-15-16-19-23-28-33-38-43-50(2)3/h50-52H,6-49H2,1-5H3/t52-/m0/s1 ChemAxon inchikey LPHVUGGSMQRJAM-MPLRIKRWSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 259.59 ChemAxon polarizability 117.25 ChemAxon rotatable_bond_count 52 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::CMs 216310 Specdb::MsMs 567781 Specdb::MsMs 567782 Specdb::MsMs 567783 Specdb::MsMs 2293998 Specdb::MsMs 2293999 Specdb::MsMs 2294000 Specdb::MsMs 2393455 Specdb::MsMs 2393456 Specdb::MsMs 2393457 Specdb::MsMs 2410510 Specdb::MsMs 2410511 Specdb::MsMs 2410512 Specdb::MsMs 2572595 Specdb::MsMs 2572596 Specdb::MsMs 2572597 Specdb::MsMs 3046177 Specdb::MsMs 3046178 Specdb::MsMs 3046179 74874467 FDB082411 131818521