1.0 2020-03-07 06:19:33 UTC 2020-04-22 17:54:34 UTC BMDB0082633 BMDB82633 TG(a-15:0/a-13:0/8:0)[rac] 1-anteisopentadecanoyl-2-anteisotridecanoyl-3-capryloyl-glycerol Triacylglycerol Tracylglycerol(36:0) Tracylglycerol(a-15:0/a-13:0/8:0) TG(a-15:0/a-13:0/8:0) Triglyceride TG(a-15:0/a-13:0/8:0)[rac] TG(36:0) TAG(36:0) 1-anteisopentadecanoyl-2-anteisotridecanoyl-3-octanoyl-glycerol TAG(a-15:0/a-13:0/8:0) C39H74O6 639.015 638.548540103 (2R)-2-[(10-methyldodecanoyl)oxy]-3-(octanoyloxy)propyl 12-methyltetradecanoate (2R)-2-[(10-methyldodecanoyl)oxy]-3-(octanoyloxy)propyl 12-methyltetradecanoate [H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC InChI=1S/C39H74O6/c1-6-9-10-17-24-29-37(40)43-32-36(45-39(42)31-26-21-16-15-19-23-28-35(5)8-3)33-44-38(41)30-25-20-14-12-11-13-18-22-27-34(4)7-2/h34-36H,6-33H2,1-5H3/t34?,35?,36-/m1/s1 NTDOPRZFTJWSTJ-QAVQJDDCSA-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 9.54 ALOGPS logs -7.76 ALOGPS logp 13.27 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-[(10-methyldodecanoyl)oxy]-3-(octanoyloxy)propyl 12-methyltetradecanoate ChemAxon average_mass 639.015 ChemAxon mono_mass 638.548540103 ChemAxon smiles [H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC ChemAxon formula C39H74O6 ChemAxon inchi InChI=1S/C39H74O6/c1-6-9-10-17-24-29-37(40)43-32-36(45-39(42)31-26-21-16-15-19-23-28-35(5)8-3)33-44-38(41)30-25-20-14-12-11-13-18-22-27-34(4)7-2/h34-36H,6-33H2,1-5H3/t34?,35?,36-/m1/s1 ChemAxon inchikey NTDOPRZFTJWSTJ-QAVQJDDCSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 185.97 ChemAxon polarizability 82.9 ChemAxon rotatable_bond_count 36 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 208209 Specdb::MsMs 675982 Specdb::MsMs 675983 Specdb::MsMs 675984 Specdb::MsMs 2614461 Specdb::MsMs 2614462 Specdb::MsMs 2614463 Specdb::MsMs 2713291 Specdb::MsMs 2713292 Specdb::MsMs 2713293 Specdb::MsMs 2715829 Specdb::MsMs 2715830 Specdb::MsMs 2715831 Specdb::MsMs 3056666 Specdb::MsMs 3056667 Specdb::MsMs 3056668 Specdb::MsMs 3111140 Specdb::MsMs 3111141 Specdb::MsMs 3111142 FDB073030 74865205 131809406