Skip to main content

Table 1 Compounds used in the training set for the SIMCA method

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 CAS KEGG
Sugar Fructose (3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 57-48-7 C00095
  Galactose (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59-23-4 C00124
  Glucose (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 50-99-7 C00031
  Glycerol propane-1,2,3-triol 56-81-5 C00116
  Maltose (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trih ydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 69-79-4 C00208
  Sucrose (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydrox ymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 57-50-1 C00089
  Trehalose (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-t rihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol 99-20-7 C01083
  Xylitol (2R,4S)-pentane-1,2,3,4,5-pentol 83-99-0 C00379
  Inositol cyclohexane-1,2,3,4,5,6-hexol 87-89-8 C00137
  Sorbitol (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol 50-70-4 C00794
  Ribose (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol 50-69-1 C00121
  Maltitol (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyl methyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol 81025-03-8 C13542
Sugar phosphate Fructose-6-phosphate [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate 643-13-0 C00085
  Glucosamine-6-phosphate [(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate 3616-42-0 C00352
  Glycerol-2-phosphate 1,3-dihydroxypropan-2-yl phosphate 17181-54-3 C02979
  Arabinose-5-phosphate [(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentyl] phosphate 13137-52-5 C01112
  Ribulose-5-phosphate [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] phosphate 551-85-9 C00199
  Sorbitol-6-phosphate 2,3,4,5,6-pentahydroxyhexyl phosphate 20479-58-7 C01096
  Phosphoenolpyruvic acid 2-phosphonooxyprop-2-enoic acid 138-08-9 C00074
  Deoxyribose-5'-phosphate [(2R,3S)-3-hydroxyoxolan-2-yl]methyl hydrogenphosphate 7685-50-9 C00673
  Glucose-6-phosphate [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate 56-73-5 C00092
  Ribulose-1,5-bisphosphate (2,3-dihydroxy-4-oxo-5-phosphonatooxypentyl) 24218-00-6 C01182
Organic acid Oxalic acid oxalic acid 144-62-7 C00209
  Isocitric acid 1-hydroxypropane-1,2,3-tricarboxylic acid 320-77-4 C00311
  2-Isopropylmalic acid 2-hydroxy-2-propan-2-ylbutanedioic acid 3237-44-3 C02504
  Succinic acid butanedioic acid 110-15-6 C00042
  Maleic acid (Z)-but-2-enedioic acid 110-16-7 C01384
  Malic acid 2-hydroxybutanedioic acid 617-48-1 C00711
  Malonic acid propanedioic acid 141-82-2 C00383
  Glutaric acid pentanedioic acid 110-94-1 C00489
  Glycolic acid 2-hydroxyacetic acid 79-14-1 C00160
  Citramalic acid 2-hydroxy-2-methylbutanedioic acid 2306-22-1 C00815
  Citric acid 2-hydroxypropane-1,2,3-tricarboxylic acid 77-92-9 C00158
  Methylmalonic acid 2-methylpropanedioic acid 516-05-2 C02170
Fatty acid Elaidic acid (E)-octadec-9-enoic acid 112-79-8 C01712
  Heptadecanoic acid heptadecanoic acid 506-12-7 Not found
  Icosanoic acid icosanoic acid 506-30-9 C06425
  Lauric acid dodecanoic acid 143-07-7 C02679
  Lignoceric acid tetracosanoic acid 557-59-5 C08320
  n-Caprylic acid octanoic acid 124-07-2 C06423
  Nonanoic acid nonanoic acid 112-05-0 C01601
  Octacosanoic acid octacosanoic acid 506-48-9 Not found
  Palmitoleic acid (E)-hexadec-9-enoic acid 373-49-9 C08362
Amine Dopamine 4-(2-aminoethyl)benzene-1,2-diol 51-61-6 C03758
  Cadaverine pentane-1,5-diamine 462-94-2 C01672
  n-Butylamine butan-1-amine 109-73-9 C18706
  Putrescine butane-1,4-diamine 110-60-1 C00134
  Tyramine 4-(2-aminoethyl)phenol 51-67-2 C00483
  Isobutylamine 2-methylpropan-1-amine 78-81-9 C02787
  2-Aminoethanol 2-aminoethanol 141-43-5 C00189
  1,3-Propanediamine N',N'-dimethylpropane-1,3-diamine 109-76-2 C00986
  n-Propylamine propan-1-amine 107-10-8 Not found
  Tryptamine 2-(1H-indol-3-yl)ethanamine 61-54-1 C00398
  Histamine 2-(1H-imidazol-5-yl)ethanamine 51-45-6 C00388
  1-Methylhistamine 2-(1-methylimidazol-4-yl)ethanamine 501-75-7 C05127
  Serotonin 3-(2-aminoethyl)-1H-indol-5-ol 50-67-9 C00780
  1. Compounds in each metabolite group were randomly selected from our reference library based on the metabolite feature. The popular name, IUPAC name, CAS registry number, and KEGG ID were described, respectively.