1.0 2020-03-04 19:06:15 UTC 2020-04-22 16:14:36 UTC BMDB0066874 BMDB66874 TG(20:0/a-17:0/i-17:0) 1-arachidoyl-2-anteisoheptadecanoyl-3-isoheptadecanoyl-glycerol TG(20:0/a-17:0/i-17:0) TG(54:0) Tag(20:0/a-17:0/i-17:0) Tag(54:0) Triacylglycerol(20:0/a-17:0/i-17:0) Triacylglycerol(54:0) Triacylglycerol Triglyceride 1-eicosanoyl-2-anteisoheptadecanoyl-3-isoheptadecanoyl-glycerol 1-arachidonyl-2-anteisoheptadecanoyl-3-isoheptadecanoyl-glycerol Tracylglycerol(20:0/a-17:0/i-17:0) Tracylglycerol(54:0) C57H110O6 891.501 890.830241262 (2S)-2-[(14-methylhexadecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propyl icosanoate (2S)-2-[(14-methylhexadecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propyl icosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC InChI=1S/C57H110O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-21-27-32-37-42-47-55(58)61-50-54(63-57(60)49-44-39-34-29-24-23-26-31-36-41-46-53(5)7-2)51-62-56(59)48-43-38-33-28-22-19-20-25-30-35-40-45-52(3)4/h52-54H,6-51H2,1-5H3/t53?,54-/m0/s1 XXXHDXMVFSLPHT-IRYQEYNCSA-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 10.52 ALOGPS logs -7.92 ALOGPS logp 21.28 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(14-methylhexadecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propyl icosanoate ChemAxon average_mass 891.501 ChemAxon mono_mass 890.830241262 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC ChemAxon formula C57H110O6 ChemAxon inchi InChI=1S/C57H110O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-21-27-32-37-42-47-55(58)61-50-54(63-57(60)49-44-39-34-29-24-23-26-31-36-41-46-53(5)7-2)51-62-56(59)48-43-38-33-28-22-19-20-25-30-35-40-45-52(3)4/h52-54H,6-51H2,1-5H3/t53?,54-/m0/s1 ChemAxon inchikey XXXHDXMVFSLPHT-IRYQEYNCSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 268.79 ChemAxon polarizability 121.41 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 229587 Specdb::MsMs 664114 Specdb::MsMs 664115 Specdb::MsMs 664116 Specdb::MsMs 2263450 Specdb::MsMs 2263451 Specdb::MsMs 2263452 Specdb::MsMs 2364763 Specdb::MsMs 2364764 Specdb::MsMs 2364765 Specdb::MsMs 2704139 Specdb::MsMs 2704140 Specdb::MsMs 2704141 Specdb::MsMs 3002224 Specdb::MsMs 3002225 Specdb::MsMs 3002226 Specdb::MsMs 3079491 Specdb::MsMs 3079492 Specdb::MsMs 3079493 131771148 FDB035529