1.0 2020-03-07 02:23:46 UTC 2020-04-22 17:32:17 UTC BMDB0079100 BMDB79100 TG(i-13:0/16:0/18:0) 1-isotridecanoyl-2-hexadecanoyl-3-octadecanoyl-glycerol Tracylglycerol(i-13:0/16:0/18:0) TG(i-13:0/16:0/18:0) Triacylglycerol 1-isotridecanoyl-2-palmitoyl-3-stearoyl-glycerol Triglyceride TAG(i-13:0/16:0/18:0) TG(47:0) Tracylglycerol(47:0) TAG(47:0) (2R)-2-(Hexadecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl octadecanoic acid C50H96O6 793.312 792.720690811 (2R)-2-(hexadecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl octadecanoate (2R)-2-(hexadecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl octadecanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C50H96O6/c1-5-7-9-11-13-15-17-19-20-22-23-25-29-33-37-41-48(51)54-44-47(45-55-49(52)42-38-34-31-27-28-32-36-40-46(3)4)56-50(53)43-39-35-30-26-24-21-18-16-14-12-10-8-6-2/h46-47H,5-45H2,1-4H3/t47-/m1/s1 CGEAPCBDARKKBL-QZNUWAOFSA-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 10.41 ALOGPS logs -7.83 ALOGPS logp 18.32 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-(hexadecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl octadecanoate ChemAxon average_mass 793.312 ChemAxon mono_mass 792.720690811 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C50H96O6 ChemAxon inchi InChI=1S/C50H96O6/c1-5-7-9-11-13-15-17-19-20-22-23-25-29-33-37-41-48(51)54-44-47(45-55-49(52)42-38-34-31-27-28-32-36-40-46(3)4)56-50(53)43-39-35-30-26-24-21-18-16-14-12-10-8-6-2/h46-47H,5-45H2,1-4H3/t47-/m1/s1 ChemAxon inchikey CGEAPCBDARKKBL-QZNUWAOFSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 236.64 ChemAxon polarizability 106.72 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 599701 Specdb::MsMs 599702 Specdb::MsMs 599703 Specdb::MsMs 2278460 Specdb::MsMs 2278461 Specdb::MsMs 2278462 Specdb::MsMs 2287482 Specdb::MsMs 2287483 Specdb::MsMs 2287484 Specdb::MsMs 2648289 Specdb::MsMs 2648290 Specdb::MsMs 2648291 Specdb::MsMs 2856741 Specdb::MsMs 2856742 Specdb::MsMs 2856743 Specdb::MsMs 3021909 Specdb::MsMs 3021910 Specdb::MsMs 3021911 FDB069496 74861683 131805880