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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

From: Chemometric analysis of biofluids from mice experimentally infected with Schistosoma mansoni

No Metabolites H group δ 1H (multiplicity*) Biofluids
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
  1. *s, singlet; d, doublet; t, triplet; m, multiplet; q, quadruplet; dd, double doublet; ddd, double double doublet; bs, broad signal.