1.0 2020-03-07 13:25:31 UTC 2020-04-22 18:35:12 UTC BMDB0089064 BMDB89064 TG(a-17:0/i-24:0/18:0)[rac] 1-anteisoheptadecanoyl-2-isotetracosanoyl-3-octadecanoyl-glycerol TAG(59:0) Triacylglycerol TG(a-17:0/i-24:0/18:0) 1-anteisoheptadecanoyl-2-isotetracosanoyl-3-stearoyl-glycerol Triglyceride TG(a-17:0/i-24:0/18:0)[rac] TAG(a-17:0/i-24:0/18:0) Tracylglycerol(59:0) TG(59:0) Tracylglycerol(a-17:0/i-24:0/18:0) (2R)-1-[(14-Methylhexadecanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltricosanoic acid C62H120O6 961.636 960.908491584 (2R)-1-[(14-methylhexadecanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltricosanoate (2R)-1-[(14-methylhexadecanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltricosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C62H120O6/c1-6-8-9-10-11-12-13-14-19-23-26-32-37-42-47-52-60(63)66-55-59(56-67-61(64)53-48-43-38-33-29-28-31-36-41-46-51-58(5)7-2)68-62(65)54-49-44-39-34-27-24-21-18-16-15-17-20-22-25-30-35-40-45-50-57(3)4/h57-59H,6-56H2,1-5H3/t58?,59-/m1/s1 WBBFTHSTIRCLPH-PFUDJBDGSA-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 10.55 ALOGPS logs -7.93 ALOGPS logp 23.5 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-1-[(14-methylhexadecanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltricosanoate ChemAxon average_mass 961.636 ChemAxon mono_mass 960.908491584 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C ChemAxon formula C62H120O6 ChemAxon inchi InChI=1S/C62H120O6/c1-6-8-9-10-11-12-13-14-19-23-26-32-37-42-47-52-60(63)66-55-59(56-67-61(64)53-48-43-38-33-29-28-31-36-41-46-51-58(5)7-2)68-62(65)54-49-44-39-34-27-24-21-18-16-15-17-20-22-25-30-35-40-45-50-57(3)4/h57-59H,6-56H2,1-5H3/t58?,59-/m1/s1 ChemAxon inchikey WBBFTHSTIRCLPH-PFUDJBDGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 291.8 ChemAxon polarizability 132.13 ChemAxon rotatable_bond_count 59 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 613246 Specdb::MsMs 613247 Specdb::MsMs 613248 Specdb::MsMs 2397717 Specdb::MsMs 2397718 Specdb::MsMs 2397719 Specdb::MsMs 2541440 Specdb::MsMs 2541441 Specdb::MsMs 2541442 Specdb::MsMs 2602103 Specdb::MsMs 2602104 Specdb::MsMs 2602105 Specdb::MsMs 2702074 Specdb::MsMs 2702075 Specdb::MsMs 2702076 Specdb::MsMs 3060607 Specdb::MsMs 3060608 Specdb::MsMs 3060609 FDB079503 74871578 131815793