1.0 2018-08-29 17:14:34 UTC 2020-06-04 20:31:40 UTC BMDB0062962 BMDB62962 TG(13:0/15:0/18:2(9Z,12Z))[iso6] TG(13:0/15:0/18:2(9Z,12Z))[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(13:0/15:0/18:2(9Z,12Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(13:0/15:0/18:2(9Z,12Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. C49H90O6 775.253 774.673740618 (2S)-2-(pentadecanoyloxy)-3-(tridecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate (2S)-2-(pentadecanoyloxy)-3-(tridecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC InChI=1S/C49H90O6/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-23-20-17-14-11-8-5-2/h16,19,24-25,46H,4-15,17-18,20-23,26-45H2,1-3H3/b19-16-,25-24-/t46-/m0/s1 IUDOKIABRZVDOI-WWNPDYEESA-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 10.59 ALOGPS logs -8.00 ALOGPS logp 17.31 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(pentadecanoyloxy)-3-(tridecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate ChemAxon average_mass 775.253 ChemAxon mono_mass 774.673740618 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C49H90O6 ChemAxon inchi InChI=1S/C49H90O6/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-23-20-17-14-11-8-5-2/h16,19,24-25,46H,4-15,17-18,20-23,26-45H2,1-3H3/b19-16-,25-24-/t46-/m0/s1 ChemAxon inchikey IUDOKIABRZVDOI-WWNPDYEESA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 234.32 ChemAxon polarizability 101.83 ChemAxon rotatable_bond_count 46 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 1331020 Specdb::MsMs 1331021 Specdb::MsMs 1331022 Specdb::MsMs 1445290 Specdb::MsMs 1445291 Specdb::MsMs 1445292 Milk 200 +/- 10 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 296 +/- 12 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 993 +/- 51 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 6.8 +/- 0.2 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 FDB098059 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)