1.0 2018-08-29 17:23:22 UTC 2020-06-04 20:29:02 UTC BMDB0063534 BMDB63534 TG(18:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] TG(18:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] 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(18:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(18:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol 1-Stearoyl-2-oleoyl-3-a-linolenoyl-glycerol TAG(18:0/18:1/18:3) TAG(54:4) TG(18:0/18:1/18:3) TG(54:4) Tracylglycerol(18:0/18:1/18:3) Tracylglycerol(54:4) Triacylglycerol Triglyceride TG(18:0/18:1(9Z)/18:3(9Z,12Z,15Z)) C57H102O6 883.437 882.767641004 (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,30,54H,4-6,8-9,11-15,17-18,20-24,26,29,31-53H2,1-3H3/b10-7-,19-16-,28-25-,30-27-/t54-/m1/s1 BRLGHZXETDWABO-FCTLATDHSA-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 10.81 ALOGPS logs -8.12 ALOGPS logp 20.14 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate ChemAxon average_mass 883.437 ChemAxon mono_mass 882.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C57H102O6 ChemAxon inchi InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,30,54H,4-6,8-9,11-15,17-18,20-24,26,29,31-53H2,1-3H3/b10-7-,19-16-,28-25-,30-27-/t54-/m1/s1 ChemAxon inchikey BRLGHZXETDWABO-FCTLATDHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 273.36 ChemAxon polarizability 116.95 ChemAxon rotatable_bond_count 52 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 568744 Specdb::MsMs 568745 Specdb::MsMs 568746 Specdb::MsMs 924019 Specdb::MsMs 924020 Specdb::MsMs 924021 Specdb::MsMs 2425030 Specdb::MsMs 2425031 Specdb::MsMs 2425032 Specdb::MsMs 2510239 Specdb::MsMs 2510240 Specdb::MsMs 2510241 Specdb::MsMs 2628842 Specdb::MsMs 2628843 Specdb::MsMs 2628844 Specdb::MsMs 2678944 Specdb::MsMs 2678945 Specdb::MsMs 2678946 Specdb::MsMs 3082422 Specdb::MsMs 3082423 Specdb::MsMs 3082424 Milk 85 +/- 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 102 +/- 7 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 496 +/- 6 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 3.3 +/- 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 131755971 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)