1.0 2020-03-07 08:24:28 UTC 2020-04-22 18:06:41 UTC BMDB0084542 BMDB84542 TG(a-15:0/22:0/i-13:0)[rac] 1-anteisopentadecanoyl-2-docosanoyl-3-isotridecanoyl-glycerol Tracylglycerol(a-15:0/22:0/i-13:0) TG(a-15:0/22:0/i-13:0)[rac] Triacylglycerol TAG(a-15:0/22:0/i-13:0) TG(a-15:0/22:0/i-13:0) Triglyceride 1-anteisopentadecanoyl-2-behenoyl-3-isotridecanoyl-glycerol TG(50:0) Tracylglycerol(50:0) TAG(50:0) C53H102O6 835.393 834.767641004 (2S)-1-[(11-methyldodecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl docosanoate (2S)-1-[(11-methyldodecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl docosanoate [H][C@](COC(=O)CCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C53H102O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-35-40-45-53(56)59-50(47-58-52(55)44-39-34-30-25-26-31-36-41-48(3)4)46-57-51(54)43-38-33-28-24-23-27-32-37-42-49(5)7-2/h48-50H,6-47H2,1-5H3/t49?,50-/m0/s1 XRPCYDZSJFVHMW-GOOVXGPGSA-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 -7.89 ALOGPS logp 19.5 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(11-methyldodecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl docosanoate ChemAxon average_mass 835.393 ChemAxon mono_mass 834.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC ChemAxon formula C53H102O6 ChemAxon inchi InChI=1S/C53H102O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-35-40-45-53(56)59-50(47-58-52(55)44-39-34-30-25-26-31-36-41-48(3)4)46-57-51(54)43-38-33-28-24-23-27-32-37-42-49(5)7-2/h48-50H,6-47H2,1-5H3/t49?,50-/m0/s1 ChemAxon inchikey XRPCYDZSJFVHMW-GOOVXGPGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 250.39 ChemAxon polarizability 112.99 ChemAxon rotatable_bond_count 50 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 233780 Specdb::MsMs 654781 Specdb::MsMs 654782 Specdb::MsMs 654783 Specdb::MsMs 2474600 Specdb::MsMs 2474601 Specdb::MsMs 2474602 Specdb::MsMs 2666263 Specdb::MsMs 2666264 Specdb::MsMs 2666265 Specdb::MsMs 2821332 Specdb::MsMs 2821333 Specdb::MsMs 2821334 Specdb::MsMs 2857353 Specdb::MsMs 2857354 Specdb::MsMs 2857355 Specdb::MsMs 3078498 Specdb::MsMs 3078499 Specdb::MsMs 3078500 FDB074979 74867096 131811306