1.0 2020-03-04 20:50:35 UTC 2020-04-22 16:33:51 UTC BMDB0069912 BMDB69912 TG(21:0/a-17:0/15:0)[rac] 1-heneicosyloyl-2-anteisoheptadecanoyl-3-pentadecanoyl-glycerol TG(21:0/a-17:0/15:0) TG(53:0) Tag(21:0/a-17:0/15:0) Tag(53:0) Triacylglycerol(21:0/a-17:0/15:0) Triacylglycerol(53:0) Triacylglycerol Triglyceride TG(21:0/a-17:0/15:0)[rac] Tracylglycerol(21:0/a-17:0/15:0) Tracylglycerol(53:0) C56H108O6 877.474 876.814591198 (2R)-2-[(14-methylhexadecanoyl)oxy]-3-(pentadecanoyloxy)propyl henicosanoate (2R)-2-[(14-methylhexadecanoyl)oxy]-3-(pentadecanoyloxy)propyl henicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC InChI=1S/C56H108O6/c1-5-8-10-12-14-16-18-20-21-22-23-24-25-27-32-36-40-44-48-55(58)61-51-53(50-60-54(57)47-43-39-35-31-26-19-17-15-13-11-9-6-2)62-56(59)49-45-41-37-33-29-28-30-34-38-42-46-52(4)7-3/h52-53H,5-51H2,1-4H3/t52?,53-/m1/s1 ONJSNXRSEKDMMO-JYYSSWGDSA-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 10.61 ALOGPS logs -7.90 ALOGPS logp 20.99 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-[(14-methylhexadecanoyl)oxy]-3-(pentadecanoyloxy)propyl henicosanoate ChemAxon average_mass 877.474 ChemAxon mono_mass 876.814591198 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC ChemAxon formula C56H108O6 ChemAxon inchi InChI=1S/C56H108O6/c1-5-8-10-12-14-16-18-20-21-22-23-24-25-27-32-36-40-44-48-55(58)61-51-53(50-60-54(57)47-43-39-35-31-26-19-17-15-13-11-9-6-2)62-56(59)49-45-41-37-33-29-28-30-34-38-42-46-52(4)7-3/h52-53H,5-51H2,1-4H3/t52?,53-/m1/s1 ChemAxon inchikey ONJSNXRSEKDMMO-JYYSSWGDSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 264.24 ChemAxon polarizability 119.55 ChemAxon rotatable_bond_count 54 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 626143 Specdb::MsMs 626144 Specdb::MsMs 626145 Specdb::MsMs 947122 Specdb::MsMs 947123 Specdb::MsMs 947124 Specdb::MsMs 2396334 Specdb::MsMs 2396335 Specdb::MsMs 2396336 Specdb::MsMs 2704085 Specdb::MsMs 2704086 Specdb::MsMs 2704087 Specdb::MsMs 2869629 Specdb::MsMs 2869630 Specdb::MsMs 2869631 Specdb::MsMs 2933688 Specdb::MsMs 2933689 Specdb::MsMs 2933690 Specdb::MsMs 3002071 Specdb::MsMs 3002072 Specdb::MsMs 3002073 FDB038557 131774065