Table 1 Identified metabolites in ¹H NMR spectra of urine (u), plasma (p) and faecal water (f) obtained from mice with or without an infection of S.mansoni, together with the respective chemical shifts and signal multiplicities

1

2-oxoadipate

β-CH₂; γ-CH₂; δ-CH₂

2.77(t); 1.82(m); 2.22(t)

u

2

2-oxoglutarate

β-CH₂; γ-CH₂

3.01(t); 2.45(t)

u

3

2-oxoisocaproate

β-CH₂; γ-CH; 2x CH₃

2.61(d); 2.1(m); 0.94(d)

u

4

2-oxoisovalerate

β-CH; 2x CH₃

3.02(m); 1.13(d)

u/f

5

3-carboxy-2-methyl-3-oxopropanamine

β-CH; CH₃; γ-CH₂

2.49(m); 1.08(d); 3.19(m), 3.56(m), 3.72(m)

u

6

3-methyl-2-oxovalerate

β-CH; β-CH₃; γ-CH₂(i); γ-CH₂(ii); γ-CH₃

2.93(m); 1.1(d); 1.7(m); 1.46(m); 0.9(t)

u/f

7

3-ureidopropionic acid

α-CH₂; β-CH₂

2.38(t); 3.31(t)

u

8

5-aminovalerate

α-CH₂; β-CH₂; γ-CH₂; δ-CH₂

2.24(t); 1.64(m); 1.66(m); 3.02(t)

f

9

acetate

CH₃

1.93(s)

u/p/f

10

alanine

CH; CH₃

3.77(q); 1.47(d)

p/f

11

arginine

α-CH; β-CH₂; γ-CH₂; δ-CH₂

3.78(t); 1.92(m); 1.65(m); 3.20(t)

u/f

12

asparagine

α-CH; β-CH₂

4.01(dd); 2.87(dd),2.95(dd)

f

13

aspartate

α-CH; β-CH₂

3.89(dd); 2.69(dd),2.80(dd)

f

14

butyrate

α-CH₂; β-CH₂; CH₃

2.16(t); 1.56(m); 0.9(t)

f

15

choline

N-(CH₃)₃; α-CH₂; β-CH₂

3.20(s); 4.07(m); 3.52(m)

p/f

16

citrate

CH₂(i); CH₂(ii)

2.66(d); 2.54(d)

u/p

17

creatine

N-CH₃; CH₂

3.03(s); 3.92(s)

u/p

18

creatinine

N-CH₃; CH₂

3.03(s); 4.05(s)

u

19

cytidine

5-CH; 6-CH

6.10(d); 7.85(d)

f

20

cytosine

5-CH; 6-CH

5.98(d); 7.51(d)

f

21

D-3-hydroxybutyrate

α-CH₂(i); α-CH₂(ii); β-CH; CH₃

2.41(dd); 2.31(dd); 4.16(m); 1.2(d)

p

22

Dimethylamine

2x CH₃

2.72(s)

u

23

Glutamate

α-CH; β-CH₂; γ-CH₂

3.76(t); 2.07(m); 2.34(m)

f

24

Glutamine

α-CH; β-CH₂; γ-CH₂

3.78(t); 2.12(m); 2.43(m)

p/f

25

glycerophosphorylcholine

N-(CH₃)₃; α-CH₂; β-CH₂; α'-CH₂; β'-CH; γ'-CH₂

3.22(s); 4.32(t); 3.68(t); 3.61(dd); 3.90(m); 3.72(dd)

p

26

glyceryl of lipids

CH₂OCOR

4.28(m)

p

27

Glycine

CH

3.55(s)

f

28

Hippurate

CH₂; 2,6-CH; 3,5-CH; 4-CH

3.97(d); 7.84(d); 7.55(t); 7.64 (t)

u

29

Isoleucine

α-CH; β-CH; β-CH₃; γ-CH₂ (i); γ-CH₂(ii); CH₃

3.68(d); 1.98(m); 1.02(d);1.25(m),1.47(m); 0.94(t)

p/f

30

Lactate

α-CH; β-CH₃

4.11(q);1.32(d)

u/p/f

31

Leucine

α-CH; β-CH₂; γ-CH; 2x CH₃

3.72(t); 1.74(m), 1.70(m); 0.96(t)

p/f

32

lipid fraction

CH₂C = C

2.0(bs)

p

33

lipid fraction

CH₂C = O

2.22(bs)

p

34

lipid fraction

C = CCH₂C = C

2.75(bs)

p

35

lipid fraction

CH= CH

5.30(bs)

p

36

lipid fraction

CH₃(CH₂)_n

0.83(bs)

p

37

lipid fraction

(CH₂)_n

1.22(bs)

p

38

lipid fraction

CH₃CH₂CH₂C =

0.87(bs)

p

39

lipid fraction

CH₂CH₂CO

1.57(bs)

p

40

Lysine

α-CH; β-CH₂; γ-CH₂; δ-CH₂; ε-CH₂

3.78(t); 1.92(m); 1.72(m); 1.47(m); 3.03(t)

u/p/f

41

Methionine

α-CH; β-CH₂; γ-CH₂; S-CH₃

3.87(t); 2.14(m); 2.63(t); 2.13(s)

f

42

N-acetylglycoprotein fraction

NHCOCH₃

2.06(s)

u/f

43

Nicotinurate

2-CH; 6-CH; 4-CH; 5-CH; CH₂

8.92(s); 8.70(d); 8.24(d); 7.60(dd); 3.99(s)

f

44

p-cresol glucuronide

2,6-CH; 3,5-CH; CH₃

7.06(d); 7.23(d); 2.3(s)

u

45

Phenylacetylglycine

3,5-CH; 2,4,6-CH; Ar-CH₂; N-CH₂

7.43 (m); 7.37 (m); 3.75 (d); 3.68 (s)

u

46

Phenylalanine

2,6-CH; 3,5-CH; 4-CH; half Ar-CH₂; half Ar-CH₂; N-CH

7.33(d); 7.43(m); 7.36(m); 3.17(dd),3.30(dd); 3.99(dd)

f

47

Proline

α-CH; half β-CH₂; half β-CH₂; γ-CH₂; δ-CH₂

4.13(dd); 2.08(m), 2.37(m); 2.01(m); 3.38(m)

f

48

Propionate

CH₂; CH₃

2.19(m); 1.06(t)

f

49

Pyruvate

CH₃

2.36(s)

u/p

50

scyllo-inositol

6x CH

3.33(s)

u/f

51

Succinate

2x CH₂

2.41(s)

u/f

52

Taurine

N-CH₂; SO₃-CH₂

3.43(t); 3.27(t)

u/f

53

Threonine

α-CH; β-CH; CH₃

3.59(d); 4.27(m); 1.32(d)

f

54

Trimethylamine

3x CH₃

2.89(s)

u/f

55

trimethylamine N-oxide

3x CH₃

3.28(s)

u

56

Tyrosine

2,6-CH; 3,5-CH; α-CH; β-CH2

7.18(d); 6.88(d); 3.94(dd); 3.20(dd), 3.10(dd)

f

57

UN

4.11(bs); 3.75(m); 3.65(m)

p

58

Uracil

5-CH; 6-CH

5.80(d); 7.52(d)

f

59

Valine

α-CH; β-CH; γ-CH₃; γ'-CH₃

3.62(d); 2.28(m); 0.99(d); 1.04(d)

p/f

60

α-glucose

1-H; 2-H; 3-H; 4-H; 5-H; CH2(i); CH2(ii)

5.22(d); 3.54(dd); 3.71(t); 3.42(t); 3.83(ddd); 3.84(m); 3.76(m)

p/f

61

β-glucose

1-H; 2-H; 3-H; 4-H; 5-H; CH2(i); CH2(ii)

4.65(d); 3.24(dd); 3.48(t); 3.40(t); 3.47(ddd); 3.72(dd); 3.90(dd)

p/f