1.0 2020-03-07 07:47:41 UTC 2020-04-22 18:03:05 UTC BMDB0083972 BMDB83972 TG(i-15:0/19:0/a-15:0)[rac] 1-isopentadecanoyl-2-nonadecanoyl-3-anteisopentadecanoyl-glycerol Triacylglycerol TG(i-15:0/19:0/a-15:0)[rac] Triglyceride TAG(i-15:0/19:0/a-15:0) Tracylglycerol(i-15:0/19:0/a-15:0) TG(i-15:0/19:0/a-15:0) Tracylglycerol(49:0) TAG(49:0) TG(49:0) C52H100O6 821.366 820.75199094 (2S)-1-[(12-methyltetradecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl nonadecanoate (2S)-1-[(12-methyltetradecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl nonadecanoate [H][C@](COC(=O)CCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC InChI=1S/C52H100O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-21-29-34-39-44-52(55)58-49(45-56-50(53)42-37-32-27-22-19-20-25-30-35-40-47(3)4)46-57-51(54)43-38-33-28-24-23-26-31-36-41-48(5)7-2/h47-49H,6-46H2,1-5H3/t48?,49-/m0/s1 ATRQMNQQKMEYRM-NGOJWKRASA-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 10.43 ALOGPS logs -7.89 ALOGPS logp 19.05 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(12-methyltetradecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl nonadecanoate ChemAxon average_mass 821.366 ChemAxon mono_mass 820.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC ChemAxon formula C52H100O6 ChemAxon inchi InChI=1S/C52H100O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-21-29-34-39-44-52(55)58-49(45-56-50(53)42-37-32-27-22-19-20-25-30-35-40-47(3)4)46-57-51(54)43-38-33-28-24-23-26-31-36-41-48(5)7-2/h47-49H,6-46H2,1-5H3/t48?,49-/m0/s1 ChemAxon inchikey ATRQMNQQKMEYRM-NGOJWKRASA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 245.79 ChemAxon polarizability 110.61 ChemAxon rotatable_bond_count 49 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 679054 Specdb::MsMs 679055 Specdb::MsMs 679056 Specdb::MsMs 2285926 Specdb::MsMs 2285927 Specdb::MsMs 2285928 Specdb::MsMs 2430277 Specdb::MsMs 2430278 Specdb::MsMs 2430279 Specdb::MsMs 2500808 Specdb::MsMs 2500809 Specdb::MsMs 2500810 Specdb::MsMs 2859547 Specdb::MsMs 2859548 Specdb::MsMs 2859549 Specdb::MsMs 3083340 Specdb::MsMs 3083341 Specdb::MsMs 3083342 FDB074409 74866530 131810736