1.0 2018-08-29 17:19:20 UTC 2020-06-04 20:29:31 UTC BMDB0063277 BMDB63277 TG(15:0/15:0/18:3(6Z,9Z,12Z))[iso3] TG(15:0/15:0/18:3(6Z,9Z,12Z))[iso3] 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. Thus, TG(15:0/15:0/18:3(6Z,9Z,12Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(15:0/15:0/18:3(6Z,9Z,12Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Pentadecanoyl-2-pentadecanoyl-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerol 1-Pentadecanoyl-2-pentadecanoyl-3-g-linolenoyl-glycerol TAG(15:0/15:0/18:3) TAG(48:3) TG(15:0/15:0/18:3) TG(48:3) Tracylglycerol(15:0/15:0/18:3) Tracylglycerol(48:3) Triacylglycerol Triglyceride TG(15:0/15:0/18:3(6Z,9Z,12Z)) C51H92O6 801.291 800.689390682 (2S)-2,3-bis(pentadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (2S)-2,3-bis(pentadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h16,19,25-26,30,32,48H,4-15,17-18,20-24,27-29,31,33-47H2,1-3H3/b19-16-,26-25-,32-30-/t48-/m0/s1 METHLKWLLGWOAR-BERYFDQLSA-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 Lineolic acids and 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 Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp 10.70 ALOGPS logs -8.09 ALOGPS logp 17.84 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis(pentadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate ChemAxon average_mass 801.291 ChemAxon mono_mass 800.689390682 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C51H92O6 ChemAxon inchi InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h16,19,25-26,30,32,48H,4-15,17-18,20-24,27-29,31,33-47H2,1-3H3/b19-16-,26-25-,32-30-/t48-/m0/s1 ChemAxon inchikey METHLKWLLGWOAR-BERYFDQLSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 244.64 ChemAxon polarizability 104.74 ChemAxon rotatable_bond_count 47 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 629824 Specdb::MsMs 629825 Specdb::MsMs 629826 Specdb::MsMs 948583 Specdb::MsMs 948584 Specdb::MsMs 948585 Specdb::MsMs 2339784 Specdb::MsMs 2339785 Specdb::MsMs 2339786 Specdb::MsMs 2460943 Specdb::MsMs 2460944 Specdb::MsMs 2460945 Specdb::MsMs 2477234 Specdb::MsMs 2477235 Specdb::MsMs 2477236 Specdb::MsMs 2906790 Specdb::MsMs 2906791 Specdb::MsMs 2906792 Specdb::MsMs 2977664 Specdb::MsMs 2977665 Specdb::MsMs 2977666 Milk 76 +/- 4 uM Commercial 1% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 124 +/- 13 uM Commercial 2% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 573 +/- 9 uM Commercial 3.25% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 1.6 +/- 0.1 uM Commercial skim milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 131754138 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation) BMDBP02834 Diacylglycerol O-acyltransferase 1 Q8MK44 DGAT1 Enzyme