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 |