1.0 2016-09-30 23:17:43 UTC 2020-04-22 15:16:04 UTC BMDB0005460 BMDB05460 TG(18:1(9Z)/18:2(9Z,12Z)/20:1(11Z))[iso6] 1-eicosenoyl-2-linoleoyl-3-oleoyl-glycerol TG(20:1/18:2/18:1) TG(20:1n9/18:2n6/18:1n9) TG(20:1w9/18:2w6/18:1w9) TG(56:4) Tag(20:1(11Z)/18:2(9Z,12Z)/18:1(9Z)) Tag(20:1/18:2/18:1) Tag(20:1n9/18:2n6/18:1n9) Tag(20:1w9/18:2w6/18:1w9) Tag(56:4) Triacylglycerol(20:1(11Z)/18:2(9Z,12Z)/18:1(9Z)) Triacylglycerol(20:1/18:2/18:1) Triacylglycerol(20:1n9/18:2n6/18:1n9) Triacylglycerol(20:1w9/18:2w6/18:1w9) Triacylglycerol(56:4) Triacylglycerol Triglyceride TG(20:1(11Z)/18:2(9Z,12Z)/18:1(9Z)) 1-Oleoyl-2-linoleoyl-3-eicosenoyl-glycerol TAG(18:1/18:2/20:1) TAG(18:1n9/18:2n6/20:1n9) TAG(18:1W9/18:2W6/20:1W9) TG(18:1/18:2/20:1) TG(18:1n9/18:2n6/20:1n9) TG(18:1W9/18:2W6/20:1W9) Tracylglycerol(18:1/18:2/20:1) Tracylglycerol(18:1n9/18:2n6/20:1n9) Tracylglycerol(18:1W9/18:2W6/20:1W9) Tracylglycerol(56:4) C59H106O6 911.4693 910.798941124 (2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate (2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h18,21,25-28,30-31,56H,4-17,19-20,22-24,29,32-55H2,1-3H3/b21-18-,28-25-,30-26-,31-27-/t56-/m1/s1 YONCDTJKIZDSKQ-IYASBODOSA-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 Triacylglycerols Solid logp 10.80 ALOGPS logs -8.15 ALOGPS logp 21.03 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate ChemAxon average_mass 911.4693 ChemAxon mono_mass 910.798941124 ChemAxon smiles CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C59H106O6 ChemAxon inchi InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h18,21,25-28,30-31,56H,4-17,19-20,22-24,29,32-55H2,1-3H3/b21-18-,28-25-,30-26-,31-27-/t56-/m1/s1 ChemAxon inchikey YONCDTJKIZDSKQ-IYASBODOSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 282.56 ChemAxon polarizability 120.23 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::MsMs 1457996 Specdb::MsMs 1457997 Specdb::MsMs 1457998 Specdb::MsMs 1469258 Specdb::MsMs 1469259 Specdb::MsMs 1469260 25240379