1.0 2020-03-07 13:34:57 UTC 2020-04-22 18:36:06 UTC BMDB0089206 BMDB89206 TG(i-18:0/8:0/i-15:0) 1-isooctadecanoyl-2-capryloyl-3-isopentadecanoyl-glycerol TG(i-18:0/8:0/i-15:0) Tracylglycerol(i-18:0/8:0/i-15:0) Triacylglycerol TAG(41:0) Triglyceride TAG(i-18:0/8:0/i-15:0) 1-isooctadecanoyl-2-octanoyl-3-isopentadecanoyl-glycerol Tracylglycerol(41:0) TG(41:0) (2S)-3-[(13-Methyltetradecanoyl)oxy]-2-(octanoyloxy)propyl 16-methylheptadecanoic acid C44H84O6 709.15 708.626790425 (2S)-3-[(13-methyltetradecanoyl)oxy]-2-(octanoyloxy)propyl 16-methylheptadecanoate (2S)-3-[(13-methyltetradecanoyl)oxy]-2-(octanoyloxy)propyl 16-methylheptadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCC InChI=1S/C44H84O6/c1-6-7-8-22-31-36-44(47)50-41(38-49-43(46)35-30-26-21-17-13-15-19-24-28-33-40(4)5)37-48-42(45)34-29-25-20-16-12-10-9-11-14-18-23-27-32-39(2)3/h39-41H,6-38H2,1-5H3/t41-/m0/s1 NZOHLCYSDBJTKM-RWYGWLOXSA-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 9.86 ALOGPS logs -7.79 ALOGPS logp 15.5 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(13-methyltetradecanoyl)oxy]-2-(octanoyloxy)propyl 16-methylheptadecanoate ChemAxon average_mass 709.15 ChemAxon mono_mass 708.626790425 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCC ChemAxon formula C44H84O6 ChemAxon inchi InChI=1S/C44H84O6/c1-6-7-8-22-31-36-44(47)50-41(38-49-43(46)35-30-26-21-17-13-15-19-24-28-33-40(4)5)37-48-42(45)34-29-25-20-16-12-10-9-11-14-18-23-27-32-39(2)3/h39-41H,6-38H2,1-5H3/t41-/m0/s1 ChemAxon inchikey NZOHLCYSDBJTKM-RWYGWLOXSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 208.98 ChemAxon polarizability 93.99 ChemAxon rotatable_bond_count 41 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 590242 Specdb::MsMs 590243 Specdb::MsMs 590244 Specdb::MsMs 2382962 Specdb::MsMs 2382963 Specdb::MsMs 2382964 Specdb::MsMs 2401475 Specdb::MsMs 2401476 Specdb::MsMs 2401477 Specdb::MsMs 2533479 Specdb::MsMs 2533480 Specdb::MsMs 2533481 Specdb::MsMs 2668795 Specdb::MsMs 2668796 Specdb::MsMs 2668797 Specdb::MsMs 2920301 Specdb::MsMs 2920302 Specdb::MsMs 2920303 FDB079645 74871716 131815934