1.0 2020-03-07 07:09:48 UTC 2020-04-22 17:59:29 UTC BMDB0083406 BMDB83406 TG(a-15:0/16:0/i-18:0)[rac] 1-anteisopentadecanoyl-2-hexadecanoyl-3-isooctadecanoyl-glycerol 1-anteisopentadecanoyl-2-palmitoyl-3-isooctadecanoyl-glycerol TG(a-15:0/16:0/i-18:0) Triacylglycerol Triglyceride TAG(a-15:0/16:0/i-18:0) Tracylglycerol(a-15:0/16:0/i-18:0) Tracylglycerol(49:0) TAG(49:0) TG(49:0) TG(a-15:0/16:0/i-18:0)[rac] C52H100O6 821.366 820.75199094 (2R)-2-(hexadecanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propyl 16-methylheptadecanoate (2R)-2-(hexadecanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propyl 16-methylheptadecanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C52H100O6/c1-6-8-9-10-11-12-13-14-19-22-29-34-39-44-52(55)58-49(46-57-51(54)43-38-33-28-24-23-26-31-36-41-48(5)7-2)45-56-50(53)42-37-32-27-21-18-16-15-17-20-25-30-35-40-47(3)4/h47-49H,6-46H2,1-5H3/t48?,49-/m1/s1 ROANJLMUKGXCLQ-LGJKLLRXSA-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 (2R)-2-(hexadecanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propyl 16-methylheptadecanoate ChemAxon average_mass 821.366 ChemAxon mono_mass 820.75199094 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C52H100O6 ChemAxon inchi InChI=1S/C52H100O6/c1-6-8-9-10-11-12-13-14-19-22-29-34-39-44-52(55)58-49(46-57-51(54)43-38-33-28-24-23-26-31-36-41-48(5)7-2)45-56-50(53)42-37-32-27-21-18-16-15-17-20-25-30-35-40-47(3)4/h47-49H,6-46H2,1-5H3/t48?,49-/m1/s1 ChemAxon inchikey ROANJLMUKGXCLQ-LGJKLLRXSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 245.79 ChemAxon polarizability 110.59 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::CMs 235435 Specdb::MsMs 614440 Specdb::MsMs 614441 Specdb::MsMs 614442 Specdb::MsMs 2449939 Specdb::MsMs 2449940 Specdb::MsMs 2449941 Specdb::MsMs 2454334 Specdb::MsMs 2454335 Specdb::MsMs 2454336 Specdb::MsMs 2486295 Specdb::MsMs 2486296 Specdb::MsMs 2486297 Specdb::MsMs 2491607 Specdb::MsMs 2491608 Specdb::MsMs 2491609 Specdb::MsMs 2812364 Specdb::MsMs 2812365 Specdb::MsMs 2812366 FDB073843 74865968 131810170