Table 1.
Proton nuclear magnetic resonance (1H NMR) data of metabolites in rat urine.
| Keys | Metabolites | Moieties | δ 1H (ppm) and Multiplicity | Samples |
|---|---|---|---|---|
| 1 | Bile acids | CH3 | 0.64(m), 0.75(m) | U |
| 2 | α-Hydroxy-iso-valerate | δCH3, CH3 | 0.83(d), 0.97(d) | U |
| 3 | α-Hydroxybutyrate | CH3 | 0.89(t) | U |
| 4 | Propionate | CH3 | 1.06(t) | U |
| 5 | Isobutyrate | CH3 | 1.13(d) | U |
| 6 | Ethanol | CH3 | 1.19(t) | U |
| 7 | Methylmalonate | CH3, CH | 1.25(d), 3.75(m) | U |
| 8 | α-Hydroxy-n-valerate | CH3, γCH2 | 0.89(t), 1.31(m) | U |
| 9 | Lactate | αCH, βCH3 | 4.14(q), 1.33(d) | U |
| 10 | Alanine | αCH, βCH3 | 3.77(q), 1.47(d) | U |
| 11 | Citrulline | γCH2, βCH2 | 1.56(m), 1.82(m) | U |
| 12 | Acetate | CH3 | 1.92(s) | U |
| 13 | Acetamide | CH3 | 1.99(s) | U |
| 14 | N-Acetylglutamate | βCH2, γCH2, CH3 | 2.06(m), 1.87(m), 2.03(s) | U |
| 15 | Acetone | CH3 | 2.24(s) | U |
| 16 | Acetoacetate | CH3 | 2.28(s) | U |
| 17 | Pyruvate | CH3 | 2.33(s) | U |
| 18 | Succinate | CH2 | 2.40(s) | U |
| 19 | α-Ketoglutarate | βCH2, γCH2 | 2.45(t), 3.01(t) | U |
| 20 | Citrate | CH2 | 2.54(d), 2.68(d) | U |
| 21 | Methylamine | CH3 | 2.61(s) | U |
| 22 | Dimethylamine | CH3 | 2.71(s) | U |
| 23 | Methylguanidine | CH3 | 2.81(s) | U |
| 24 | Trimethylamine | CH3 | 2.88(s) | U |
| 25 | Dimethylglycine | CH3 | 2.93(s) | U |
| 26 | Creatine | CH3, CH2 | 3.04(s), 3.93(s) | U |
| 27 | Creatinine | CH3, CH2 | 3.04(s), 4.05(s) | U |
| 28 | Ornithine | CH2 | 3.06(t) | U |
| 29 | Ethanolamine | CH2 | 3.11(t) | U |
| 30 | Malonate | CH2 | 3.15(s) | U |
| 31 | Choline | OCH2, NCH2, N(CH3)3 | 4.07(t), 3.53(t), 3.21(s) | U |
| 32 | Taurine | –CH2-S, –CH2–NH2 | 3.27(t), 3.43(t) | U |
| 33 | TMAO a | CH3 | 3.27(s) | U |
| 34 | Glycine | CH2 | 3.57(s) | U |
| 35 | Sarcosine | CH2 | 3.6(s) | U |
| 36 | Phenylacetyglycine | 2,6–CH, 3,5–CH, 7–CH, 10–CH | 7.30(t), 7.36(m), 7.42(m), 3.67(s) | U |
| 37 | Hippurate | CH2, 3,5–CH, 4–CH, 2,6–CH | 3.97(d), 7.55(t), 7.63(t), 7.84(d) | U |
| 38 | N-Methylnicotinamide | CH3, 5–CH, 4–CH, 6–CH, CH2 | 4.42(s), 8.21(d), 8.87(d), 8.93(d), 9.24(s) | U |
| 39 | β-Glucose | 1–CH, 2–CH, 3–CH, 4–CH, 5–CH, 6–CH | 4.47(d), 3.25(dd), 3.49(t), 3.41(dd), 3.46(m), 3.73(dd), 3.90(dd) | U |
| 40 | α-Glucose | 1–CH, 2–CH, 3–CH, 4–CH, 5–CH, 6–CH | 5.24(d), 3.54(dd), 3.71(dd), 3.42(dd), 3.84(m), 3.78(m) | U |
| 41 | Allantoin | CH | 5.39(s) | U |
| 42 | Urea | NH2 | 5.82(s) | U |
| 43 | Homogentisate | 6–CH, 5–CH | 6.67(d), 6.82(d) | U |
| 44 | p-Hydroxyphenylacetate | 6–CH, 2–CH, 3,5–CH | 3.6(s), 6.85(d), 7.15(d) | U |
| 45 | m-Hydroxyphenylacetate | 6–CH, 4–CH, 3–CH | 6.92(m), 7.04(d), 7.26(t) | U |
| 46 | Indoxyl sulfate | 4–CH, 5–CH, 6–CH, 7–CH, CH | 7.51(m), 7.22(m), 7.28(m), 7.71(m), 7.37(s) | U |
| 47 | Nicotinate | 2,6–CH, 4–CH, 5–CH | 8.60(d), 8.25(d), 7.5(dd) | U |
| 48 | 4-Aminohippurate | CH2, CH | 7.6(d), 6.8(d), 3.9(d) | U |
| 49 | Benzoate | 2,6–CH, 3,5–CH, 4–CH | 7.87(d), 7.49(dd), 7.56(t) | U |
| 50 | Trigonelline | 2–CH, 4–CH, 6–CH, 5–CH, CH3 | 9.09(s), 8.85(m), 8.81(dd), 8.07(m), 4.44(s) | U |
| 51 | Formate | CH | 8.46(s) | U |
a TMAO, trimethylamine-N-oxide; s, singlet; d, doublet; t, triplet; q, quartet; dd, doublet of doublets; m, multiplet.