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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.