1.0 2020-03-07 08:34:52 UTC 2020-04-22 18:07:43 UTC BMDB0084702 BMDB84702 TG(a-15:0/i-24:0/a-13:0)[rac] 1-anteisopentadecanoyl-2-isotetracosanoyl-3-anteisotridecanoyl-glycerol TAG(a-15:0/i-24:0/a-13:0) TG(52:0) Triacylglycerol TAG(52:0) Triglyceride TG(a-15:0/i-24:0/a-13:0) TG(a-15:0/i-24:0/a-13:0)[rac] Tracylglycerol(a-15:0/i-24:0/a-13:0) Tracylglycerol(52:0) C55H106O6 863.447 862.798941133 (2S)-1-[(10-methyldodecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 22-methyltricosanoate (2S)-1-[(10-methyldodecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 22-methyltricosanoate [H][C@](COC(=O)CCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C55H106O6/c1-7-50(5)42-36-30-24-21-22-25-32-38-44-53(56)59-47-52(48-60-54(57)45-39-33-28-27-31-37-43-51(6)8-2)61-55(58)46-40-34-26-20-18-16-14-12-10-9-11-13-15-17-19-23-29-35-41-49(3)4/h49-52H,7-48H2,1-6H3/t50?,51?,52-/m0/s1 MWNUXNAFVIUFJC-DILADQALSA-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 10.44 ALOGPS logs -7.93 ALOGPS logp 20.23 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(10-methyldodecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 22-methyltricosanoate ChemAxon average_mass 863.447 ChemAxon mono_mass 862.798941133 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C ChemAxon formula C55H106O6 ChemAxon inchi InChI=1S/C55H106O6/c1-7-50(5)42-36-30-24-21-22-25-32-38-44-53(56)59-47-52(48-60-54(57)45-39-33-28-27-31-37-43-51(6)8-2)61-55(58)46-40-34-26-20-18-16-14-12-10-9-11-13-15-17-19-23-29-35-41-49(3)4/h49-52H,7-48H2,1-6H3/t50?,51?,52-/m0/s1 ChemAxon inchikey MWNUXNAFVIUFJC-DILADQALSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 259.54 ChemAxon polarizability 116.81 ChemAxon rotatable_bond_count 51 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 610141 Specdb::MsMs 610142 Specdb::MsMs 610143 Specdb::MsMs 2485959 Specdb::MsMs 2485960 Specdb::MsMs 2485961 Specdb::MsMs 2610470 Specdb::MsMs 2610471 Specdb::MsMs 2610472 Specdb::MsMs 2717313 Specdb::MsMs 2717314 Specdb::MsMs 2717315 Specdb::MsMs 2769194 Specdb::MsMs 2769195 Specdb::MsMs 2769196 Specdb::MsMs 2912759 Specdb::MsMs 2912760 Specdb::MsMs 2912761 Specdb::CMs 197469 FDB075139 74867256 131811466