1.0 2020-03-04 22:02:46 UTC 2020-04-22 16:41:05 UTC BMDB0071056 BMDB71056 TG(22:0/a-17:0/i-24:0)[rac] 1-behenoyl-2-anteisoheptadecanoyl-3-isotetracosanoyl-glycerol TG(22:0/a-17:0/i-24:0) TG(63:0) Tag(22:0/a-17:0/i-24:0) Tag(63:0) Triacylglycerol(22:0/a-17:0/i-24:0) Triacylglycerol(63:0) Triacylglycerol Triglyceride 1-docosanoyl-2-anteisoheptadecanoyl-3-isotetracosanoyl-glycerol Tracylglycerol(63:0) Tracylglycerol(22:0/a-17:0/i-24:0) TG(22:0/a-17:0/i-24:0)[rac] C66H128O6 1017.744 1016.971091842 (2S)-3-(docosanoyloxy)-2-[(14-methylhexadecanoyl)oxy]propyl 22-methyltricosanoate (2S)-3-(docosanoyloxy)-2-[(14-methylhexadecanoyl)oxy]propyl 22-methyltricosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC InChI=1S/C66H128O6/c1-6-8-9-10-11-12-13-14-15-16-17-21-24-27-30-36-41-46-51-56-64(67)70-59-63(72-66(69)58-53-48-43-38-33-32-35-40-45-50-55-62(5)7-2)60-71-65(68)57-52-47-42-37-31-28-25-22-19-18-20-23-26-29-34-39-44-49-54-61(3)4/h61-63H,6-60H2,1-5H3/t62?,63-/m0/s1 WRKASNSUCZUIEM-QVWZQYPBSA-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 10.50 ALOGPS logs -7.95 ALOGPS logp 25.28 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(docosanoyloxy)-2-[(14-methylhexadecanoyl)oxy]propyl 22-methyltricosanoate ChemAxon average_mass 1017.744 ChemAxon mono_mass 1016.971091842 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC ChemAxon formula C66H128O6 ChemAxon inchi InChI=1S/C66H128O6/c1-6-8-9-10-11-12-13-14-15-16-17-21-24-27-30-36-41-46-51-56-64(67)70-59-63(72-66(69)58-53-48-43-38-33-32-35-40-45-50-55-62(5)7-2)60-71-65(68)57-52-47-42-37-31-28-25-22-19-18-20-23-26-29-34-39-44-49-54-61(3)4/h61-63H,6-60H2,1-5H3/t62?,63-/m0/s1 ChemAxon inchikey WRKASNSUCZUIEM-QVWZQYPBSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 310.2 ChemAxon polarizability 140.86 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 686017 Specdb::MsMs 686018 Specdb::MsMs 686019 Specdb::MsMs 970969 Specdb::MsMs 970970 Specdb::MsMs 970971 Specdb::MsMs 2459752 Specdb::MsMs 2459753 Specdb::MsMs 2459754 Specdb::MsMs 2662972 Specdb::MsMs 2662973 Specdb::MsMs 2662974 Specdb::MsMs 2819091 Specdb::MsMs 2819092 Specdb::MsMs 2819093 Specdb::MsMs 2881262 Specdb::MsMs 2881263 Specdb::MsMs 2881264 Specdb::MsMs 3015948 Specdb::MsMs 3015949 Specdb::MsMs 3015950 131775121 FDB039692