1.0 2020-03-04 19:29:29 UTC 2020-04-22 16:21:24 UTC BMDB0067948 BMDB67948 TG(a-21:0/i-12:0/a-17:0)[rac] 1-anteisoheneicosanoyl-2-isododecanoyl-3-anteisoheptadecanoyl-glycerol TG(a-21:0/i-12:0/a-17:0) TG(50:0) Tag(a-21:0/i-12:0/a-17:0) Tag(50:0) Triacylglycerol(a-21:0/i-12:0/a-17:0) Triacylglycerol(50:0) Triacylglycerol Triglyceride Tracylglycerol(a-21:0/i-12:0/a-17:0) Tracylglycerol(50:0) TG(a-21:0/i-12:0/a-17:0)[rac] C53H102O6 835.393 834.767641004 (2S)-3-[(14-methylhexadecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl 18-methylicosanoate (2S)-3-[(14-methylhexadecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl 18-methylicosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)C InChI=1S/C53H102O6/c1-7-48(5)40-34-28-21-17-13-11-9-10-12-14-19-23-30-36-42-51(54)57-45-50(59-53(56)44-38-32-26-25-27-33-39-47(3)4)46-58-52(55)43-37-31-24-20-16-15-18-22-29-35-41-49(6)8-2/h47-50H,7-46H2,1-6H3/t48?,49?,50-/m0/s1 XMBMTULFDVCTLB-ZABJOTOOSA-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 -7.93 ALOGPS logp 19.34 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(14-methylhexadecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl 18-methylicosanoate ChemAxon average_mass 835.393 ChemAxon mono_mass 834.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)C ChemAxon formula C53H102O6 ChemAxon inchi InChI=1S/C53H102O6/c1-7-48(5)40-34-28-21-17-13-11-9-10-12-14-19-23-30-36-42-51(54)57-45-50(59-53(56)44-38-32-26-25-27-33-39-47(3)4)46-58-52(55)43-37-31-24-20-16-15-18-22-29-35-41-49(6)8-2/h47-50H,7-46H2,1-6H3/t48?,49?,50-/m0/s1 ChemAxon inchikey XMBMTULFDVCTLB-ZABJOTOOSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 250.34 ChemAxon polarizability 112.53 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::MsMs 577045 Specdb::MsMs 577046 Specdb::MsMs 577047 Specdb::MsMs 927298 Specdb::MsMs 927299 Specdb::MsMs 927300 Specdb::MsMs 2321299 Specdb::MsMs 2321300 Specdb::MsMs 2321301 Specdb::MsMs 2387669 Specdb::MsMs 2387670 Specdb::MsMs 2387671 Specdb::MsMs 2614698 Specdb::MsMs 2614699 Specdb::MsMs 2614700 Specdb::MsMs 2696286 Specdb::MsMs 2696287 Specdb::MsMs 2696288 Specdb::MsMs 2916602 Specdb::MsMs 2916603 Specdb::MsMs 2916604 131772189 FDB036598