1.0 2020-03-07 15:22:34 UTC 2020-04-22 18:46:28 UTC BMDB0090844 BMDB90844 TG(i-18:0/i-24:0/a-21:0)[rac] 1-isooctadecanoyl-2-isotetracosanoyl-3-anteisoheneicosanoyl-glycerol Tracylglycerol(63:0) Tracylglycerol(i-18:0/i-24:0/a-21:0) Triacylglycerol TG(i-18:0/i-24:0/a-21:0) TG(i-18:0/i-24:0/a-21:0)[rac] TAG(i-18:0/i-24:0/a-21:0) Triglyceride TG(63:0) TAG(63:0) (2R)-1-[(16-Methylheptadecanoyl)oxy]-3-[(18-methylicosanoyl)oxy]propan-2-yl 22-methyltricosanoic acid C66H128O6 1017.744 1016.971091842 (2R)-1-[(16-methylheptadecanoyl)oxy]-3-[(18-methylicosanoyl)oxy]propan-2-yl 22-methyltricosanoate (2R)-1-[(16-methylheptadecanoyl)oxy]-3-[(18-methylicosanoyl)oxy]propan-2-yl 22-methyltricosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C66H128O6/c1-7-62(6)54-48-42-36-30-24-17-14-15-18-25-31-37-43-49-55-64(67)70-58-63(59-71-65(68)56-50-44-38-32-26-21-20-23-29-35-41-47-53-61(4)5)72-66(69)57-51-45-39-33-27-19-13-11-9-8-10-12-16-22-28-34-40-46-52-60(2)3/h60-63H,7-59H2,1-6H3/t62?,63-/m1/s1 LARXIVXXRAEDHA-SCAWFODCSA-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 -7.96 ALOGPS logp 25.12 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-1-[(16-methylheptadecanoyl)oxy]-3-[(18-methylicosanoyl)oxy]propan-2-yl 22-methyltricosanoate ChemAxon average_mass 1017.744 ChemAxon mono_mass 1016.971091842 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C ChemAxon formula C66H128O6 ChemAxon inchi InChI=1S/C66H128O6/c1-7-62(6)54-48-42-36-30-24-17-14-15-18-25-31-37-43-49-55-64(67)70-58-63(59-71-65(68)56-50-44-38-32-26-21-20-23-29-35-41-47-53-61(4)5)72-66(69)57-51-45-39-33-27-19-13-11-9-8-10-12-16-22-28-34-40-46-52-60(2)3/h60-63H,7-59H2,1-6H3/t62?,63-/m1/s1 ChemAxon inchikey LARXIVXXRAEDHA-SCAWFODCSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 310.15 ChemAxon polarizability 140.39 ChemAxon rotatable_bond_count 62 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 221544 Specdb::MsMs 635587 Specdb::MsMs 635588 Specdb::MsMs 635589 Specdb::MsMs 2583836 Specdb::MsMs 2583837 Specdb::MsMs 2583838 Specdb::MsMs 2689541 Specdb::MsMs 2689542 Specdb::MsMs 2689543 Specdb::MsMs 2787274 Specdb::MsMs 2787275 Specdb::MsMs 2787276 Specdb::MsMs 3059407 Specdb::MsMs 3059408 Specdb::MsMs 3059409 Specdb::MsMs 3107273 Specdb::MsMs 3107274 Specdb::MsMs 3107275 FDB081283 74873344 131817542