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Table 3 56 out of 99 compounds not included in the five classes

From: GC/MS based metabolomics: development of a data mining system for metabolite identification by using soft independent modeling of class analogy (SIMCA)

Class Name IUPAC Predicted Name
Benzene 4-Aminobenzoic acid 4-aminobenzoic acid No annotation
  Benzoic acid benzoic acid No annotation
  o-Toluic acid 2-methylbenzoate No annotation
  Phenylalanine (2S)-2-amino-3-phenylpropanoic acid No annotation
  Tyrosine (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid No annotation
  Ferulic acid (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid No annotation
  Dopa (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid No annotation
Alpha-Keto acid 2-Oxoglutaric acid 2-oxopentanedioic acid No annotation
  Pyruvic acid 2-oxopropanoic acid Amine
Indole, Imidazole Histidine (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid No annotation
  Histidinol 2-amino-3-(1H-imidazol-5-yl)propan-1-ol No annotation
  Tryptophan (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid No annotation
Purine, Pyrimidine Adenine 7H-purin-6-amine No annotation
  Caffeine 1,3,7-trimethylpurine-2,6-dione No annotation
  Cytosine 6-amino-1H-pyrimidin-2-one No annotation
  Guanine 2-amino-3,7-dihydropurin-6-one No annotation
  Inosine 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-p urin-6-one No annotation
  Thymine 5-methyl-1H-pyrimidine-2,4-dione No annotation
  Uracil 1H-pyrimidine-2,4-dione No annotation
  Xanthine 3,7-dihydropurine-2,6-dione No annotation
Amino acid 2-Aminobutyric acid 2-aminobutanoic acid No annotation
  2-Aminoisobutyric acid 2-amino-2-methylpropanoic acid No annotation
  4-Aminobutyric acid 4-aminobutanoic acid Amine
  Alanine (2S)-2-aminopropanoic acid No annotation
  Allothreonine (2S,3S)-2-amino-3-hydroxybutanoic acid No annotation
  Asparagine (2S)-2,4-diamino-4-oxobutanoic acid No annotation
  Aspartic acid (2S)-2-aminobutanedioic acid No annotation
  Citrulline (2S)-2-amino-5-(carbamoylamino)pentanoic acid No annotation
  Cysteine (2R)-2-amino-3-sulfanylpropanoic acid No annotation
  Glutamic acid (2S)-2-aminopentanedioic acid No annotation
  Glutamine (2S)-2,5-diamino-5-oxopentanoic acid No annotation
  Glycine 2-aminoacetic acid Amine
  Glycyl-glycine 2-[(2-aminoacetyl)amino]acetic acid No annotation
  Homoserine 2-amino-4-hydroxybutanoic acid No annotation
  Isoleucine (2S,3S)-2-amino-3-methylpentanoic acid No annotation
  Leucine (2S)-2-amino-4-methylpentanoic acid No annotation
  Lysine (2S)-2,6-diaminohexanoic acid No annotation
  Methionine (2S)-2-amino-4-methylsulfanylbutanoic acid No annotation
  N-Acetyl-DL-valine 2-acetamido-3-methylbutanoic acid No annotation
  Ornithine (2S)-2,5-diaminopentanoic acid No annotation
  Proline (2S)-pyrrolidine-2-carboxylic acid No annotation
  Sarcosine 2-(methylamino)acetic acid No annotation
  Serine (2S)-2-amino-3-hydroxypropanoic acid No annotation
  Threonine (2S,3R)-2-amino-3-hydroxybutanoic acid No annotation
  Valine (2S)-2-amino-3-methylbutanoic acid No annotation
  β-Alanine 3-aminopropanoic acid No annotation
Other 2-Hydroxypyridine 1H-pyridin-2-one No annotation
  4-Hydroxypyridine 1H-pyridin-4-one No annotation
  Phosphoric acid phosphate Sugar phosphate
  Kojic acid 5-hydroxy-2-(hydroxymethyl)pyran-4-one No annotation
  Nicotinic acid pyridine-3-carboxylic acid No annotation
  Quinic acid (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid No annotation
  Propyleneglycol propane-1,2-diol No annotation
  Creatinine 2-amino-3-methyl-4H-imidazol-5-one No annotation
  Urea urea Organic acid
  Ascorbic acid (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one No annotation
  1. The detail is shown in Table 2.