1.0 2020-03-07 02:40:40 UTC 2020-04-22 17:37:01 UTC BMDB0079845 BMDB79845 TG(a-13:0/20:0/16:0)[rac] 1-anteisotridecanoyl-2-eicosanoyl-3-hexadecanoyl-glycerol Triacylglycerol Triglyceride Tracylglycerol(a-13:0/20:0/16:0) TAG(a-13:0/20:0/16:0) Tracylglycerol(49:0) TAG(49:0) TG(a-13:0/20:0/16:0)[rac] TG(49:0) TG(a-13:0/20:0/16:0) 1-anteisotridecanoyl-2-arachidonyl-3-palmitoyl-glycerol C52H100O6 821.366 820.75199094 (2R)-1-(hexadecanoyloxy)-3-[(10-methyldodecanoyl)oxy]propan-2-yl icosanoate (2R)-1-(hexadecanoyloxy)-3-[(10-methyldodecanoyl)oxy]propan-2-yl icosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC InChI=1S/C52H100O6/c1-5-8-10-12-14-16-18-20-21-22-23-25-27-29-31-37-41-45-52(55)58-49(47-57-51(54)44-40-36-33-32-34-38-42-48(4)7-3)46-56-50(53)43-39-35-30-28-26-24-19-17-15-13-11-9-6-2/h48-49H,5-47H2,1-4H3/t48?,49-/m1/s1 JDTYRRGGQIYHJM-LGJKLLRXSA-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 10.54 ALOGPS logs -7.88 ALOGPS logp 19.21 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-1-(hexadecanoyloxy)-3-[(10-methyldodecanoyl)oxy]propan-2-yl icosanoate ChemAxon average_mass 821.366 ChemAxon mono_mass 820.75199094 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC ChemAxon formula C52H100O6 ChemAxon inchi InChI=1S/C52H100O6/c1-5-8-10-12-14-16-18-20-21-22-23-25-27-29-31-37-41-45-52(55)58-49(47-57-51(54)44-40-36-33-32-34-38-42-48(4)7-3)46-56-50(53)43-39-35-30-28-26-24-19-17-15-13-11-9-6-2/h48-49H,5-47H2,1-4H3/t48?,49-/m1/s1 ChemAxon inchikey JDTYRRGGQIYHJM-LGJKLLRXSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 245.84 ChemAxon polarizability 110.93 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::MsMs 660568 Specdb::MsMs 660569 Specdb::MsMs 660570 Specdb::MsMs 2376812 Specdb::MsMs 2376813 Specdb::MsMs 2376814 Specdb::MsMs 2715058 Specdb::MsMs 2715059 Specdb::MsMs 2715060 Specdb::MsMs 2913680 Specdb::MsMs 2913681 Specdb::MsMs 2913682 Specdb::MsMs 2967669 Specdb::MsMs 2967670 Specdb::MsMs 2967671 Specdb::MsMs 3079839 Specdb::MsMs 3079840 Specdb::MsMs 3079841 FDB070241 74862424 131806625