1.0 2020-03-26 12:17:50 UTC 2020-04-22 20:16:52 UTC BMDB0108861 TG(18:3(9Z,12Z,15Z)/18:0/O-18:0) 1-(9Z,12Z,15Z-Octadeatrienoyl)-2-octadecanoyl-3-octadecanyl-glycerol 1-a-Linolenoyl-2-stearoyl-3-stearyl-glycerol TAG(18:3/18:0/18:0) TAG(54:3) TG(18:3/18:0/18:0) TG(54:3) Tracylglycerol(18:3/18:0/18:0) Tracylglycerol(54:3) Triacylglycerol Triglyceride TG(18:3(9Z,12Z,15Z)/18:0/o-18:0) (2R)-2-(Octadecanoyloxy)-3-(octadecyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid C57H106O5 871.47 870.804026513 (2R)-2-(octadecanoyloxy)-3-(octadecyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (2R)-2-(octadecanoyloxy)-3-(octadecyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C57H106O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,55H,4-7,9-10,12-16,18-19,21-25,27-28,30-54H2,1-3H3/b11-8-,20-17-,29-26-/t55-/m1/s1 MQJUYBMLAXVAFU-QZRROOOBSA-N belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 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 Glycerol ether Glycerolipid Hydrocarbon derivative Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds logp 11.00 ALOGPS logs -8.15 ALOGPS logp 20.89 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2R)-2-(octadecanoyloxy)-3-(octadecyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate ChemAxon average_mass 871.47 ChemAxon mono_mass 870.804026513 ChemAxon smiles [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C57H106O5 ChemAxon inchi InChI=1S/C57H106O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,55H,4-7,9-10,12-16,18-19,21-25,27-28,30-54H2,1-3H3/b11-8-,20-17-,29-26-/t55-/m1/s1 ChemAxon inchikey MQJUYBMLAXVAFU-QZRROOOBSA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 272.49 ChemAxon polarizability 118.31 ChemAxon rotatable_bond_count 53 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 229899 Specdb::MsMs 891505 Specdb::MsMs 891506 Specdb::MsMs 891507 Specdb::MsMs 934009 Specdb::MsMs 934010 Specdb::MsMs 934011 Specdb::MsMs 2768273 Specdb::MsMs 2768274 Specdb::MsMs 2768275 Specdb::MsMs 2913626 Specdb::MsMs 2913627 Specdb::MsMs 2913628 131765713