1.0 2020-03-07 16:04:33 UTC 2020-04-22 18:50:34 UTC BMDB0091492 BMDB91492 TG(i-19:0/i-15:0/i-13:0) 1-Isononadecanoyl-2-isopentadecanoyl-3-isotridecanoyl-glycerol Triacylglycerol Triglyceride TG(47:0) Tracylglycerol(i-19:0/i-15:0/i-13:0) Tracylglycerol(47:0) TAG(47:0) TAG(i-19:0/i-15:0/i-13:0) (2S)-3-[(11-Methyldodecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 17-methyloctadecanoic acid TG(i-19:0/i-15:0/i-13:0) C50H96O6 793.312 792.720690811 (2S)-3-[(11-methyldodecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 17-methyloctadecanoate (2S)-3-[(11-methyldodecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 17-methyloctadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C InChI=1S/C50H96O6/c1-44(2)36-30-24-18-13-10-8-7-9-11-15-21-27-33-39-48(51)54-42-47(43-55-49(52)40-34-28-23-17-20-26-32-38-46(5)6)56-50(53)41-35-29-22-16-12-14-19-25-31-37-45(3)4/h44-47H,7-43H2,1-6H3/t47-/m0/s1 DNEJFUBWGYKKOW-MFERNQICSA-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 10.02 ALOGPS logs -7.90 ALOGPS logp 18.01 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(11-methyldodecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 17-methyloctadecanoate ChemAxon average_mass 793.312 ChemAxon mono_mass 792.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C ChemAxon formula C50H96O6 ChemAxon inchi InChI=1S/C50H96O6/c1-44(2)36-30-24-18-13-10-8-7-9-11-15-21-27-33-39-48(51)54-42-47(43-55-49(52)40-34-28-23-17-20-26-32-38-46(5)6)56-50(53)41-35-29-22-16-12-14-19-25-31-37-45(3)4/h44-47H,7-43H2,1-6H3/t47-/m0/s1 ChemAxon inchikey DNEJFUBWGYKKOW-MFERNQICSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 236.53 ChemAxon polarizability 106.25 ChemAxon rotatable_bond_count 46 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 624883 Specdb::MsMs 624884 Specdb::MsMs 624885 Specdb::MsMs 2457269 Specdb::MsMs 2457270 Specdb::MsMs 2457271 Specdb::MsMs 2481844 Specdb::MsMs 2481845 Specdb::MsMs 2481846 Specdb::MsMs 2623610 Specdb::MsMs 2623611 Specdb::MsMs 2623612 Specdb::MsMs 2730418 Specdb::MsMs 2730419 Specdb::MsMs 2730420 Specdb::MsMs 2917694 Specdb::MsMs 2917695 Specdb::MsMs 2917696 74873992 FDB081931 131818117