1.0 2020-03-26 06:15:52 UTC 2020-04-22 19:47:40 UTC BMDB0104272 TG(20:1(11Z)/22:0/20:2n6) 1-(11-Eicosenoyl)-2-docosanoyl-3-(11Z,14Z-eicosadienoyl)-glycerol 1-Eicosenoyl-2-behenoyl-3-eicosadienoyl-glycerol TAG(20:1/22:0/20:2) TAG(20:1/22:0/20:2n6) TAG(20:1/22:0/20:2W6) TAG(62:3) TG(20:1/22:0/20:2) TG(20:1/22:0/20:2n6) TG(20:1/22:0/20:2W6) TG(62:3) Tracylglycerol(20:1/22:0/20:2) Tracylglycerol(20:1/22:0/20:2n6) Tracylglycerol(20:1/22:0/20:2W6) Tracylglycerol(62:3) Triacylglycerol Triglyceride TG(20:1n9/22:0/20:2n6) TG(20:1W9/22:0/20:2W6) Tag(20:1(11Z)/22:0/20:2(11Z,14Z)) Tag(20:1n9/22:0/20:2n6) Tag(20:1W9/22:0/20:2W6) Triacylglycerol(20:1(11Z)/22:0/20:2(11Z,14Z)) Triacylglycerol(20:1/22:0/20:2) Triacylglycerol(20:1n9/22:0/20:2n6) Triacylglycerol(20:1W9/22:0/20:2W6) Triacylglycerol(62:3) TG(20:1(11Z)/22:0/20:2(11Z,14Z)) TG(20:1(11Z)/22:0/20:2n6) C65H120O6 997.669 996.908491584 (2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl docosanoate (2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl docosanoate [H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C65H120O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h17,20,26-27,29-30,62H,4-16,18-19,21-25,28,31-61H2,1-3H3/b20-17-,29-26-,30-27-/t62-/m1/s1 HRRPYGVKNVOFQI-PNSPNGJQSA-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 10.80 ALOGPS logs -8.19 ALOGPS logp 24.06 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl docosanoate ChemAxon average_mass 997.669 ChemAxon mono_mass 996.908491584 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC ChemAxon formula C65H120O6 ChemAxon inchi InChI=1S/C65H120O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h17,20,26-27,29-30,62H,4-16,18-19,21-25,28,31-61H2,1-3H3/b20-17-,29-26-,30-27-/t62-/m1/s1 ChemAxon inchikey HRRPYGVKNVOFQI-PNSPNGJQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 309.05 ChemAxon polarizability 134.56 ChemAxon rotatable_bond_count 61 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 596272 Specdb::MsMs 596273 Specdb::MsMs 596274 Specdb::MsMs 935056 Specdb::MsMs 935057 Specdb::MsMs 935058 Specdb::MsMs 2271210 Specdb::MsMs 2271211 Specdb::MsMs 2271212 Specdb::MsMs 2661034 Specdb::MsMs 2661035 Specdb::MsMs 2661036 Specdb::MsMs 2804388 Specdb::MsMs 2804389 Specdb::MsMs 2804390 Specdb::MsMs 2873750 Specdb::MsMs 2873751 Specdb::MsMs 2873752 Specdb::MsMs 3015063 Specdb::MsMs 3015064 Specdb::MsMs 3015065 131761149