1.0 2020-03-07 14:37:38 UTC 2020-04-22 18:42:13 UTC BMDB0090172 BMDB90172 TG(i-18:0/17:0/21:0) 1-heneicosyloyl-2-margaroyl-3-isooctadecanoyl-glycerol TG(21:0/17:0/i-18:0) TG(56:0) Tag(21:0/17:0/i-18:0) Tag(56:0) Triacylglycerol(21:0/17:0/i-18:0) Triacylglycerol(56:0) Triacylglycerol Triglyceride Tracylglycerol(56:0) Tracylglycerol(21:0/17:0/i-18:0) 1-heneicosyloyl-2-heptadecanoyl-3-isooctadecanoyl-glycerol C59H114O6 919.555 918.861541391 (2S)-2-(heptadecanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl henicosanoate (2S)-2-(heptadecanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl henicosanoate CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC InChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-30-34-38-42-46-50-57(60)63-53-56(65-59(62)52-48-44-40-36-32-25-20-18-16-14-12-10-8-6-2)54-64-58(61)51-47-43-39-35-31-28-27-29-33-37-41-45-49-55(3)4/h55-56H,5-54H2,1-4H3/t56-/m0/s1 LCBMVCSCBZOCQG-UWGNJQTFSA-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 10.58 ALOGPS logs -7.92 ALOGPS logp 22.32 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(heptadecanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl henicosanoate ChemAxon average_mass 919.555 ChemAxon mono_mass 918.861541391 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC ChemAxon formula C59H114O6 ChemAxon inchi InChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-30-34-38-42-46-50-57(60)63-53-56(65-59(62)52-48-44-40-36-32-25-20-18-16-14-12-10-8-6-2)54-64-58(61)51-47-43-39-35-31-28-27-29-33-37-41-45-49-55(3)4/h55-56H,5-54H2,1-4H3/t56-/m0/s1 ChemAxon inchikey LCBMVCSCBZOCQG-UWGNJQTFSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 278.05 ChemAxon polarizability 126.1 ChemAxon rotatable_bond_count 57 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 194289 Specdb::MsMs 575458 Specdb::MsMs 575459 Specdb::MsMs 575460 Specdb::MsMs 926692 Specdb::MsMs 926693 Specdb::MsMs 926694 Specdb::MsMs 2317367 Specdb::MsMs 2317368 Specdb::MsMs 2317369 Specdb::MsMs 2346812 Specdb::MsMs 2346813 Specdb::MsMs 2346814 Specdb::MsMs 2387276 Specdb::MsMs 2387277 Specdb::MsMs 2387278 Specdb::MsMs 2577852 Specdb::MsMs 2577853 Specdb::MsMs 2577854 Specdb::MsMs 2955456 Specdb::MsMs 2955457 Specdb::MsMs 2955458 FDB039030 131774506