1.0 2020-02-10 19:46:34 UTC 2020-04-22 15:54:47 UTC BMDB0063694 BMDB63694 TG(18:2(9Z,12Z)/18:1(11Z)/o-18:0) 1-(9Z,12Z-Octadecadienoyl)-2-(11Z-octadecenoyl)-3-octadecanyl-glycerol 1-Linoleoyl-2-vaccenoyl-3-stearyl-glycerol TAG(18:2/18:1/18:0) TAG(54:3) TG(18:2/18:1/18:0) TG(54:3) Tracylglycerol(18:2/18:1/18:0) Tracylglycerol(54:3) Triacylglycerol Triglyceride TG(18:2(9Z,12Z)/18:1(11Z)/o-18:0) (2R)-2-[(11Z)-Octadec-11-enoyloxy]-3-(octadecyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoic acid C57H106O5 871.47 870.804026513 (2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate (2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC 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/h17,20-21,24,26,29,55H,4-16,18-19,22-23,25,27-28,30-54H2,1-3H3/b20-17-,24-21-,29-26-/t55-/m1/s1 YLZZIBPODWNHEY-QIJLKOGJSA-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 10.97 ALOGPS logs -8.16 ALOGPS logp 20.89 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate ChemAxon average_mass 871.47 ChemAxon mono_mass 870.804026513 ChemAxon smiles [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC 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/h17,20-21,24,26,29,55H,4-16,18-19,22-23,25,27-28,30-54H2,1-3H3/b20-17-,24-21-,29-26-/t55-/m1/s1 ChemAxon inchikey YLZZIBPODWNHEY-QIJLKOGJSA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 272.49 ChemAxon polarizability 117.79 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 234486 Specdb::MsMs 322357 Specdb::MsMs 322358 Specdb::MsMs 322359 Specdb::MsMs 370231 Specdb::MsMs 370232 Specdb::MsMs 370233 Specdb::MsMs 2379498 Specdb::MsMs 2379499 Specdb::MsMs 2379500 Specdb::MsMs 2556804 Specdb::MsMs 2556805 Specdb::MsMs 2556806 Milk Whole milk Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. 11556330 131763220