1.0 2020-03-07 10:10:26 UTC 2020-04-22 18:16:53 UTC BMDB0086154 BMDB86154 TG(i-16:0/20:0/21:0) 1-heneicosyloyl-2-arachidoyl-3-isohexadecanoyl-glycerol TG(21:0/20:0/i-16:0) TG(57:0) Tag(21:0/20:0/i-16:0) Tag(57:0) Triacylglycerol(21:0/20:0/i-16:0) Triacylglycerol(57:0) Triacylglycerol Triglyceride 1-heneicosyloyl-2-eicosanoyl-3-isohexadecanoyl-glycerol Tracylglycerol(21:0/20:0/i-16:0) 1-heneicosyloyl-2-arachidonyl-3-isohexadecanoyl-glycerol Tracylglycerol(57:0) C60H116O6 933.582 932.877191455 (2S)-2-(icosanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propyl henicosanoate (2S)-2-(icosanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propyl henicosanoate CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC InChI=1S/C60H116O6/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-35-39-43-47-51-58(61)64-54-57(55-65-59(62)52-48-44-40-36-33-32-34-38-42-46-50-56(3)4)66-60(63)53-49-45-41-37-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h56-57H,5-55H2,1-4H3/t57-/m0/s1 PIIKDGBXYOVRKS-SMWREMLRSA-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 10.59 ALOGPS logs -7.92 ALOGPS logp 22.77 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(icosanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propyl henicosanoate ChemAxon average_mass 933.582 ChemAxon mono_mass 932.877191455 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC ChemAxon formula C60H116O6 ChemAxon inchi InChI=1S/C60H116O6/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-35-39-43-47-51-58(61)64-54-57(55-65-59(62)52-48-44-40-36-33-32-34-38-42-46-50-56(3)4)66-60(63)53-49-45-41-37-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h56-57H,5-55H2,1-4H3/t57-/m0/s1 ChemAxon inchikey PIIKDGBXYOVRKS-SMWREMLRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 282.65 ChemAxon polarizability 128.28 ChemAxon rotatable_bond_count 58 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 620221 Specdb::MsMs 620222 Specdb::MsMs 620223 Specdb::MsMs 2274420 Specdb::MsMs 2274421 Specdb::MsMs 2274422 Specdb::MsMs 2510377 Specdb::MsMs 2510378 Specdb::MsMs 2510379 Specdb::MsMs 2830867 Specdb::MsMs 2830868 Specdb::MsMs 2830869 Specdb::MsMs 3076947 Specdb::MsMs 3076948 Specdb::MsMs 3076949 Specdb::MsMs 3090575 Specdb::MsMs 3090576 Specdb::MsMs 3090577 FDB039006 131774486