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Table 1 52 metabolite peaks detected using gas chromatography mass spectrometry (GC-MS) including corresponding KEGG ID or associated pathway

From: A novel untargeted metabolomics correlation-based network analysis incorporating human metabolic reconstructions

ID

Metabolite name

KEGG ID

Pathway

1

Glycine

C00037

Amino acid metabolism

2

Lactate

C00186

Glycolysis pathway

3

Pyruvate

C00022

Glycolysis pathway

4

Valine

C00183

Amino acid metabolism

5

Leucine

C00123

Amino acid metabolism

6

Glycerol

C00116

Glycerolipid Metabolism

7

Isoleucine

C00407

Amino acid metabolism

8

Leucine

C00123

Amino acid metabolism

9

Malonate

C00383

Pyrimidine metabolism

10

Glycine

C00037

Amino acid metabolism

11

Phosphate

C00009

Osmolyte, enzyme cofactor, signalling

12

Threonine

C00188

Amino acid metabolism

13

Alanine

C00041

Amino acid metabolism

14

Threonine

C00188

Amino acid metabolism

15

Succinate

C00042

TCA cycle

16

Benzoic acid

C00180

Unknown

17

Threitol/erythritol

C00503

Unknown

18

Malate

C00149

TCA cycle

19

4-hydroxyproline

C01157

Amino acid metabolism

20

Aspartate

C00049

Amino acid metabolism

21

4-aminobutyric acid

C00334

Amino acid metabolism

22

Aspartate

C00049

Amino acid metabolism

23

4-hydroxyproline

C01157

Amino acid metabolism

24

Xylitol

C00379

Pentose and glucuronate interconversion metabolism

25

2-hydroxyglutaric acid

C03196

Butanoate metabolism

26

4-hydroxybenzoic acid

C00156

Carbohydrate metabolism

27

Methionine

C00073

Amino acid metabolism

28

Creatinine

C00791

Amino acid metabolism

29

Putrescine

C00134

Amino acid metabolism

30

Hypotaurine

C00519

Amino acid metabolism

31

Glutamate

C00025

Amino acid metabolism

32

2-oxoglutarate

C00026

TCA cycle

33

Fructose

C02336

Carbohydrate metabolism

34

Sorbose/fructose

-

Carbohydrate metabolism

35

Sorbitol/galactose /glucose

-

Carbohydrate metabolism

36

Sorbose/fructose

-

Carbohydrate metabolism

37

Glycerol 3-phosphate

C00093

Glycolysis pathway

38

Galactose/glucose

-

Carbohydrate metabolism

39

Galactose/glucose

-

Carbohydrate metabolism

40

Galactose/glucose

-

Carbohydrate metabolism

41

Citrate

C00158

TCA cycle

42

N-acetyl aspartate

C01042

Amino acid metabolism

43

Glucose

C00031

Carbohydrate metabolism

44

Scyllo-inositol

C06153

Carbohydrate metabolism

45

Lysine

C00047

Amino acid metabolism

46

Myo-inositol

-

Carbohydrate metabolism

47

Pantothenic acid

C00864

Pantothenate and CoA biosynthesis

48

Tyramine/tyrosine

-

Amino acid metabolism

49

Hexadecanoic acid

C00249

Fatty acid metabolism

50

Octadecanoic acid

C01530

Fatty acid metabolism

51

Myo-inositol phosphate

C01177

Carbohydrate metabolism

52

Lactose/maltose

-

Carbohydrate metabolism

  1. Those metabolites that possess a KEGG identifier are those that have been definitively identified to Level of MSI [18].