1.0 2020-03-04 21:49:30 UTC 2020-04-22 16:39:48 UTC BMDB0070853 BMDB70853 TG(i-21:0/i-22:0/a-21:0)[rac] 1-isoheneicosanoyl-2-isodocosanoyl-3-anteisoheneicosanoyl-glycerol TG(i-21:0/i-22:0/a-21:0) TG(64:0) Tag(i-21:0/i-22:0/a-21:0) Tag(64:0) Triacylglycerol(i-21:0/i-22:0/a-21:0) Triacylglycerol(64:0) Triacylglycerol Triglyceride Tracylglycerol(64:0) TG(i-21:0/i-22:0/a-21:0)[rac] Tracylglycerol(i-21:0/i-22:0/a-21:0) C67H130O6 1031.771 1030.986741906 (2S)-1-[(18-methylicosanoyl)oxy]-3-[(19-methylicosanoyl)oxy]propan-2-yl 20-methylhenicosanoate (2S)-1-[(18-methylicosanoyl)oxy]-3-[(19-methylicosanoyl)oxy]propan-2-yl 20-methylhenicosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C67H130O6/c1-7-63(6)55-49-43-37-31-25-19-15-16-21-27-33-39-45-51-57-66(69)72-60-64(59-71-65(68)56-50-44-38-32-26-20-14-10-12-18-24-30-36-42-48-54-62(4)5)73-67(70)58-52-46-40-34-28-22-13-9-8-11-17-23-29-35-41-47-53-61(2)3/h61-64H,7-60H2,1-6H3/t63?,64-/m0/s1 IROVHOMZWILBCN-DKTRMEIRSA-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 10.38 ALOGPS logs -7.97 ALOGPS logp 25.56 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(18-methylicosanoyl)oxy]-3-[(19-methylicosanoyl)oxy]propan-2-yl 20-methylhenicosanoate ChemAxon average_mass 1031.771 ChemAxon mono_mass 1030.986741906 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C ChemAxon formula C67H130O6 ChemAxon inchi InChI=1S/C67H130O6/c1-7-63(6)55-49-43-37-31-25-19-15-16-21-27-33-39-45-51-57-66(69)72-60-64(59-71-65(68)56-50-44-38-32-26-20-14-10-12-18-24-30-36-42-48-54-62(4)5)73-67(70)58-52-46-40-34-28-22-13-9-8-11-17-23-29-35-41-47-53-61(2)3/h61-64H,7-60H2,1-6H3/t63?,64-/m0/s1 ChemAxon inchikey IROVHOMZWILBCN-DKTRMEIRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 314.75 ChemAxon polarizability 142.55 ChemAxon rotatable_bond_count 63 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 612505 Specdb::MsMs 612506 Specdb::MsMs 612507 Specdb::MsMs 941581 Specdb::MsMs 941582 Specdb::MsMs 941583 Specdb::MsMs 2424598 Specdb::MsMs 2424599 Specdb::MsMs 2424600 Specdb::MsMs 2514943 Specdb::MsMs 2514944 Specdb::MsMs 2514945 Specdb::MsMs 2523930 Specdb::MsMs 2523931 Specdb::MsMs 2523932 Specdb::MsMs 2576838 Specdb::MsMs 2576839 Specdb::MsMs 2576840 Specdb::MsMs 2844437 Specdb::MsMs 2844438 Specdb::MsMs 2844439 131774932 FDB039490