1.0 2020-03-04 21:08:07 UTC 2020-04-22 16:35:36 UTC BMDB0070188 BMDB70188 TG(i-21:0/i-22:0/i-14:0) 1-isoheneicosanoyl-2-isodocosanoyl-3-isotetradecanoyl-glycerol TG(i-21:0/i-22:0/i-14:0) TG(57:0) Tag(i-21:0/i-22:0/i-14:0) Tag(57:0) Triacylglycerol(i-21:0/i-22:0/i-14:0) Triacylglycerol(57:0) Triacylglycerol Triglyceride Tracylglycerol(i-21:0/i-22:0/i-14:0) Tracylglycerol(57:0) C60H116O6 933.582 932.877191455 (2S)-1-[(19-methylicosanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl 20-methylhenicosanoate (2S)-1-[(19-methylicosanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl 20-methylhenicosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C60H116O6/c1-54(2)46-40-34-28-22-18-14-10-7-8-12-17-21-25-33-39-45-51-60(63)66-57(53-65-59(62)50-44-38-32-27-26-30-36-42-48-56(5)6)52-64-58(61)49-43-37-31-24-20-16-13-9-11-15-19-23-29-35-41-47-55(3)4/h54-57H,7-53H2,1-6H3/t57-/m0/s1 JQEADJZXQCQKRS-SMWREMLRSA-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 10.34 ALOGPS logs -7.96 ALOGPS logp 22.45 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(19-methylicosanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl 20-methylhenicosanoate ChemAxon average_mass 933.582 ChemAxon mono_mass 932.877191455 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C ChemAxon formula C60H116O6 ChemAxon inchi InChI=1S/C60H116O6/c1-54(2)46-40-34-28-22-18-14-10-7-8-12-17-21-25-33-39-45-51-60(63)66-57(53-65-59(62)50-44-38-32-27-26-30-36-42-48-56(5)6)52-64-58(61)49-43-37-31-24-20-16-13-9-11-15-19-23-29-35-41-47-55(3)4/h54-57H,7-53H2,1-6H3/t57-/m0/s1 ChemAxon inchikey JQEADJZXQCQKRS-SMWREMLRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 282.54 ChemAxon polarizability 127.82 ChemAxon rotatable_bond_count 56 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 603733 Specdb::MsMs 603734 Specdb::MsMs 603735 Specdb::MsMs 937990 Specdb::MsMs 937991 Specdb::MsMs 937992 Specdb::MsMs 2262532 Specdb::MsMs 2262533 Specdb::MsMs 2262534 Specdb::MsMs 2830363 Specdb::MsMs 2830364 Specdb::MsMs 2830365 Specdb::MsMs 2842284 Specdb::MsMs 2842285 Specdb::MsMs 2842286 Specdb::MsMs 2848289 Specdb::MsMs 2848290 Specdb::MsMs 2848291 Specdb::MsMs 3014510 Specdb::MsMs 3014511 Specdb::MsMs 3014512 131774325