1.0 2020-03-06 03:50:36 UTC 2020-04-22 17:06:43 UTC BMDB0075101 BMDB75101 TG(8:0/13:0/i-13:0) 1-capryloyl-2-tridecyloyl-3-isotridecanoyl-glycerol TG(8:0/13:0/i-13:0) TG(34:0) Tag(8:0/13:0/i-13:0) Tag(34:0) Triacylglycerol(8:0/13:0/i-13:0) Triacylglycerol(34:0) Triacylglycerol Triglyceride 1-capryloyl-2-animal fats-3-isotridecanoyl-glycerol 1-octanoyl-2-tridecyloyl-3-isotridecanoyl-glycerol Tracylglycerol(34:0) Tracylglycerol(8:0/13:0/i-13:0) C37H70O6 610.961 610.517239974 (2S)-1-[(11-methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl tridecanoate (2S)-1-[(11-methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl tridecanoate [H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC InChI=1S/C37H70O6/c1-5-7-9-11-12-13-14-17-22-26-30-37(40)43-34(31-41-35(38)28-24-19-10-8-6-2)32-42-36(39)29-25-21-18-15-16-20-23-27-33(3)4/h33-34H,5-32H2,1-4H3/t34-/m0/s1 CKFUFXFPZWQWBW-UMSFTDKQSA-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 9.29 ALOGPS logs -7.67 ALOGPS logp 12.54 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(11-methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl tridecanoate ChemAxon average_mass 610.961 ChemAxon mono_mass 610.517239974 ChemAxon smiles [H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC ChemAxon formula C37H70O6 ChemAxon inchi InChI=1S/C37H70O6/c1-5-7-9-11-12-13-14-17-22-26-30-37(40)43-34(31-41-35(38)28-24-19-10-8-6-2)32-42-36(39)29-25-21-18-15-16-20-23-27-33(3)4/h33-34H,5-32H2,1-4H3/t34-/m0/s1 ChemAxon inchikey CKFUFXFPZWQWBW-UMSFTDKQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 176.82 ChemAxon polarizability 79.03 ChemAxon rotatable_bond_count 35 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 649456 Specdb::MsMs 649457 Specdb::MsMs 649458 Specdb::MsMs 2636188 Specdb::MsMs 2636189 Specdb::MsMs 2636190 Specdb::MsMs 2734505 Specdb::MsMs 2734506 Specdb::MsMs 2734507 Specdb::MsMs 2877632 Specdb::MsMs 2877633 Specdb::MsMs 2877634 Specdb::MsMs 3040519 Specdb::MsMs 3040520 Specdb::MsMs 3040521 Specdb::MsMs 3103397 Specdb::MsMs 3103398 Specdb::MsMs 3103399 FDB043728 131778530