1.0 2018-08-29 17:20:55 UTC 2020-06-04 20:28:57 UTC BMDB0063385 BMDB63385 TG(16:0/16:0/22:4(7Z,10Z,13Z,16Z))[iso3] TG(16:0/16:0/22:4(7Z,10Z,13Z,16Z))[iso3] is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Hexadecanoyl-2-hexadecanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerol 1-Palmitoyl-2-palmitoyl-3-adrenoyl-glycerol TAG(16:0/16:0/22:4) TAG(54:4) TG(16:0/16:0/22:4) TG(54:4) Tracylglycerol(16:0/16:0/22:4) Tracylglycerol(54:4) Triacylglycerol Triglyceride C57H102O6 883.437 882.767641004 (2S)-2,3-bis(hexadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (2S)-2,3-bis(hexadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,33,35,54H,4-15,17-18,20-24,27,30-32,34,36-53H2,1-3H3/b19-16-,26-25-,29-28-,35-33-/t54-/m0/s1 MZUGAQXXWDXZIR-XDJJUZNHSA-N logp 10.83 ALOGPS logs -8.12 ALOGPS logp 20.14 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis(hexadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate ChemAxon average_mass 883.437 ChemAxon mono_mass 882.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C57H102O6 ChemAxon inchi InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,33,35,54H,4-15,17-18,20-24,27,30-32,34,36-53H2,1-3H3/b19-16-,26-25-,29-28-,35-33-/t54-/m0/s1 ChemAxon inchikey MZUGAQXXWDXZIR-XDJJUZNHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 273.36 ChemAxon polarizability 117.18 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 1241632 Specdb::MsMs 1241633 Specdb::MsMs 1241634 Specdb::MsMs 1357039 Specdb::MsMs 1357040 Specdb::MsMs 1357041 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 131755006 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)