1.0 2020-03-04 21:42:21 UTC 2020-04-22 16:39:06 UTC BMDB0070741 BMDB70741 TG(i-21:0/22:0/a-21:0)[rac] 1-isoheneicosanoyl-2-behenoyl-3-anteisoheneicosanoyl-glycerol TG(i-21:0/22:0/a-21:0) TG(64:0) Tag(i-21:0/22:0/a-21:0) Tag(64:0) Triacylglycerol(i-21:0/22:0/a-21:0) Triacylglycerol(64:0) Triacylglycerol Triglyceride 1-isoheneicosanoyl-2-docosanoyl-3-anteisoheneicosanoyl-glycerol Tracylglycerol(64:0) TG(i-21:0/22:0/a-21:0)[rac] Tracylglycerol(i-21:0/22:0/a-21:0) C67H130O6 1031.771 1030.986741906 (2S)-1-[(18-methylicosanoyl)oxy]-3-[(19-methylicosanoyl)oxy]propan-2-yl docosanoate (2S)-1-[(18-methylicosanoyl)oxy]-3-[(19-methylicosanoyl)oxy]propan-2-yl docosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C67H130O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-21-29-34-39-44-49-54-59-67(70)73-64(60-71-65(68)57-52-47-42-37-32-27-22-19-20-25-30-35-40-45-50-55-62(3)4)61-72-66(69)58-53-48-43-38-33-28-24-23-26-31-36-41-46-51-56-63(5)7-2/h62-64H,6-61H2,1-5H3/t63?,64-/m0/s1 BSRYEVIVAFUPNN-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 10.48 ALOGPS logs -7.95 ALOGPS logp 25.72 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(18-methylicosanoyl)oxy]-3-[(19-methylicosanoyl)oxy]propan-2-yl docosanoate 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)CCCCCCCCCCCCCCCCCCCCC ChemAxon formula C67H130O6 ChemAxon inchi InChI=1S/C67H130O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-21-29-34-39-44-49-54-59-67(70)73-64(60-71-65(68)57-52-47-42-37-32-27-22-19-20-25-30-35-40-45-50-55-62(3)4)61-72-66(69)58-53-48-43-38-33-28-24-23-26-31-36-41-46-51-56-63(5)7-2/h62-64H,6-61H2,1-5H3/t63?,64-/m0/s1 ChemAxon inchikey BSRYEVIVAFUPNN-DKTRMEIRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 314.8 ChemAxon polarizability 142.77 ChemAxon rotatable_bond_count 64 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 215828 Specdb::MsMs 657562 Specdb::MsMs 657563 Specdb::MsMs 657564 Specdb::MsMs 2490344 Specdb::MsMs 2490345 Specdb::MsMs 2490346 Specdb::MsMs 2617022 Specdb::MsMs 2617023 Specdb::MsMs 2617024 Specdb::MsMs 2723645 Specdb::MsMs 2723646 Specdb::MsMs 2723647 Specdb::MsMs 2829064 Specdb::MsMs 2829065 Specdb::MsMs 2829066 Specdb::MsMs 2853412 Specdb::MsMs 2853413 Specdb::MsMs 2853414 FDB039378 131774826