1.0 2020-03-04 23:53:24 UTC 2020-04-22 16:51:29 UTC BMDB0072691 BMDB72691 TG(a-25:0/a-13:0/i-12:0)[rac] 1-anteisopentacosanoyl-2-anteisotridecanoyl-3-isododecanoyl-glycerol TG(a-25:0/a-13:0/i-12:0) TG(50:0) Tag(a-25:0/a-13:0/i-12:0) Tag(50:0) Triacylglycerol(a-25:0/a-13:0/i-12:0) Triacylglycerol(50:0) Triacylglycerol Triglyceride TG(a-25:0/a-13:0/i-12:0)[rac] Tracylglycerol(a-25:0/a-13:0/i-12:0) Tracylglycerol(50:0) C53H102O6 835.393 834.767641004 (2S)-2-[(10-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 22-methyltetracosanoate (2S)-2-[(10-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 22-methyltetracosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC InChI=1S/C53H102O6/c1-7-48(5)40-34-28-21-19-17-15-13-11-9-10-12-14-16-18-20-22-30-36-42-51(54)57-45-50(46-58-52(55)43-37-31-25-23-27-33-39-47(3)4)59-53(56)44-38-32-26-24-29-35-41-49(6)8-2/h47-50H,7-46H2,1-6H3/t48?,49?,50-/m0/s1 JXAHHYSNDKDPQC-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 10.39 ALOGPS logs -7.92 ALOGPS logp 19.34 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(10-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 22-methyltetracosanoate ChemAxon average_mass 835.393 ChemAxon mono_mass 834.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC ChemAxon formula C53H102O6 ChemAxon inchi InChI=1S/C53H102O6/c1-7-48(5)40-34-28-21-19-17-15-13-11-9-10-12-14-16-18-20-22-30-36-42-51(54)57-45-50(46-58-52(55)43-37-31-25-23-27-33-39-47(3)4)59-53(56)44-38-32-26-24-29-35-41-49(6)8-2/h47-50H,7-46H2,1-6H3/t48?,49?,50-/m0/s1 ChemAxon inchikey JXAHHYSNDKDPQC-ZABJOTOOSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 250.34 ChemAxon polarizability 112.59 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 660910 Specdb::MsMs 660911 Specdb::MsMs 660912 Specdb::MsMs 2272563 Specdb::MsMs 2272564 Specdb::MsMs 2272565 Specdb::MsMs 2460553 Specdb::MsMs 2460554 Specdb::MsMs 2460555 Specdb::MsMs 2478515 Specdb::MsMs 2478516 Specdb::MsMs 2478517 Specdb::MsMs 2528949 Specdb::MsMs 2528950 Specdb::MsMs 2528951 Specdb::MsMs 2842818 Specdb::MsMs 2842819 Specdb::MsMs 2842820 FDB041317 131776482