Kingdom Organic compounds Super Class Organic acids and derivatives Class Carboxylic acids and derivatives Sub Class Amino acids, peptides, and analogues Direct Parent Peptides Alternative Parents N-acyl-aliphatic-alpha amino acids L-alpha-amino acids Halogenated fatty acids Amino fatty acids Dicarboxylic acids and derivatives Vinyl chlorides Thioethers Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Chloroalkenes Carboxylic acids Carboximidic acids Organochlorides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Substituents Alpha peptide N-acyl-aliphatic-alpha amino acid N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid L-alpha-amino acid Alpha-amino acid or derivatives Alpha-amino acid Halogenated fatty acid Amino fatty acid Fatty acyl Dicarboxylic acid or derivatives Chloroalkene Haloalkene Organic 1,3-dipolar compound Propargyl-type 1,3-dipolar organic compound Sulfenyl compound Vinyl halide Vinyl chloride Thioether Carboxylic acid Carboximidic acid derivative Carboximidic acid Hydrocarbon derivative Primary amine Organosulfur compound Organooxygen compound Organonitrogen compound Organochloride Organohalogen compound Primary aliphatic amine Carbonyl group Amine Aliphatic acyclic compound Molecular Framework Aliphatic acyclic compounds External Descriptors Not Available Physical Properties State: Not Available Charge: -3 Melting point: Not Available Experimental Properties: Property Value Source Predicted Properties Property Value Source Water Solubility 0.095 mg/mL ALOGPS logP -1.6 ALOGPS logP -1.2 ChemAxon logS -3.6 ALOGPS pKa (Strongest Acidic) 1.79 ChemAxon pKa (Strongest Basic) 9.54 ChemAxon Physiological Charge -3 ChemAxon Hydrogen Acceptor Count 9 ChemAxon Hydrogen Donor Count 5 ChemAxon Polar Surface Area 165.8 2 ChemAxon Rotatable Bond Count 11 ChemAxon Refractivity 97.55 m 3 mol -1 ChemAxon Polarizability 36.86 3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon Biological Properties Cellular Locations: Cytoplasm Reactions: Trichloroethene + Glutathione S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid Pathways: Not Available Spectra Spectra: Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-05fr-5169200000-3b009d1b0b221e753288 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00fr-9772000000-168d9bcd94415427b11e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-00di-9320000000-f436e3e7e36b08e31562 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a4r-0289100000-e25071c84037874c8bf9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-2973000000-7ea6f2c3a33519009b58 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-005c-5910000000-23d36552d03723f904dd View in MoNA References References: Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M
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