1.0 2020-03-26 09:32:53 UTC 2020-04-22 20:03:20 UTC BMDB0106728 TG(18:3(6Z,9Z,12Z)/20:1(11Z)/O-18:0) 1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(11-eicosenoyl)-3-octadecanyl-glycerol 1-g-Linolenoyl-2-eicosenoyl-3-stearyl-glycerol TAG(18:3/20:1/18:0) TAG(56:4) TG(18:3/20:1/18:0) TG(56:4) Tracylglycerol(18:3/20:1/18:0) Tracylglycerol(56:4) Triacylglycerol Triglyceride TG(18:3(6Z,9Z,12Z)/20:1(11Z)/o-18:0) (2R)-1-[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icos-11-enoic acid C59H108O5 897.508 896.819676578 (2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icos-11-enoate (2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icos-11-enoate [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC InChI=1S/C59H108O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)56-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h18,21,25,27-28,31,37,40,57H,4-17,19-20,22-24,26,29-30,32-36,38-39,41-56H2,1-3H3/b21-18-,28-25-,31-27-,40-37-/t57-/m1/s1 WJDFEZPPXNFJOL-GEHPVQHZSA-N belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage. Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Alkyldiacylglycerols Carbonyl compounds Carboxylic acid esters Dialkyl ethers Dicarboxylic acids and derivatives Fatty acid esters Glycerol ethers Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alkyldiacylglycerol Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Ether Fatty acid ester Fatty acyl Glycerol ether Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds logp 11.05 ALOGPS logs -8.28 ALOGPS logp 21.41 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icos-11-enoate ChemAxon average_mass 897.508 ChemAxon mono_mass 896.819676578 ChemAxon smiles [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C59H108O5 ChemAxon inchi InChI=1S/C59H108O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)56-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h18,21,25,27-28,31,37,40,57H,4-17,19-20,22-24,26,29-30,32-36,38-39,41-56H2,1-3H3/b21-18-,28-25-,31-27-,40-37-/t57-/m1/s1 ChemAxon inchikey WJDFEZPPXNFJOL-GEHPVQHZSA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 282.81 ChemAxon polarizability 120.12 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 297706 Specdb::MsMs 297707 Specdb::MsMs 297708 Specdb::MsMs 339289 Specdb::MsMs 339290 Specdb::MsMs 339291 Specdb::MsMs 2347004 Specdb::MsMs 2347005 Specdb::MsMs 2347006 Specdb::MsMs 2591650 Specdb::MsMs 2591651 Specdb::MsMs 2591652 131763663