1.0 2020-03-04 20:18:16 UTC 2020-04-22 16:27:57 UTC BMDB0068986 BMDB68986 TG(21:0/a-15:0/17:0)[rac] 1-heneicosyloyl-2-anteisopentadecanoyl-3-margaroyl-glycerol TG(21:0/a-15:0/17:0) TG(53:0) Tag(21:0/a-15:0/17:0) Tag(53:0) Triacylglycerol(21:0/a-15:0/17:0) Triacylglycerol(53:0) Triacylglycerol Triglyceride 1-heneicosyloyl-2-anteisopentadecanoyl-3-heptadecanoyl-glycerol Tracylglycerol(21:0/a-15:0/17:0) Tracylglycerol(53:0) TG(21:0/a-15:0/17:0)[rac] C56H108O6 877.474 876.814591198 (2R)-3-(heptadecanoyloxy)-2-[(12-methyltetradecanoyl)oxy]propyl henicosanoate (2R)-3-(heptadecanoyloxy)-2-[(12-methyltetradecanoyl)oxy]propyl henicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC InChI=1S/C56H108O6/c1-5-8-10-12-14-16-18-20-22-23-24-25-27-29-31-36-40-44-48-55(58)61-51-53(62-56(59)49-45-41-37-33-32-34-38-42-46-52(4)7-3)50-60-54(57)47-43-39-35-30-28-26-21-19-17-15-13-11-9-6-2/h52-53H,5-51H2,1-4H3/t52?,53-/m1/s1 XGGCHSOOUINQRQ-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)-3-(heptadecanoyloxy)-2-[(12-methyltetradecanoyl)oxy]propyl henicosanoate ChemAxon average_mass 877.474 ChemAxon mono_mass 876.814591198 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC ChemAxon formula C56H108O6 ChemAxon inchi InChI=1S/C56H108O6/c1-5-8-10-12-14-16-18-20-22-23-24-25-27-29-31-36-40-44-48-55(58)61-51-53(62-56(59)49-45-41-37-33-32-34-38-42-46-52(4)7-3)50-60-54(57)47-43-39-35-30-28-26-21-19-17-15-13-11-9-6-2/h52-53H,5-51H2,1-4H3/t52?,53-/m1/s1 ChemAxon inchikey XGGCHSOOUINQRQ-JYYSSWGDSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 264.24 ChemAxon polarizability 119.64 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::CMs 238905 Specdb::MsMs 655087 Specdb::MsMs 655088 Specdb::MsMs 655089 Specdb::MsMs 958588 Specdb::MsMs 958589 Specdb::MsMs 958590 Specdb::MsMs 2264125 Specdb::MsMs 2264126 Specdb::MsMs 2264127 Specdb::MsMs 2275938 Specdb::MsMs 2275939 Specdb::MsMs 2275940 Specdb::MsMs 2629406 Specdb::MsMs 2629407 Specdb::MsMs 2629408 Specdb::MsMs 3027867 Specdb::MsMs 3027868 Specdb::MsMs 3027869 Specdb::MsMs 3074889 Specdb::MsMs 3074890 Specdb::MsMs 3074891 FDB037636 131773184