Table 2.
1H NMR assignments of metabolites in rat's serum and urine.
| Metabolites | Assignments | Chemical shifts | Samples |
|---|---|---|---|
| Urea | NH2 | 5.78 (s) | U |
|
| |||
| Phenylacetylglycine | 2,6-CH | 7.42 (m) | U |
| 3,5-CH, | 7.57 (m) | ||
| 7-CH | 7.65 (m) | ||
| 10-CH | 7.84 (m) | ||
|
| |||
| Trigonelline | γCH3 | 4.43 (s) | U |
| C2H | 8.1 (m) | ||
| C4H | 8.8 (m) | ||
| C5H, | 9.1 (s) | ||
|
| |||
| Hippurate | CH2, | 3.98 (d) | U |
| CH | 7.54 (d) | ||
| CH | 7.65 (t) | ||
|
| |||
| Acetate | CH3 | 1.93 (s) | U, S |
|
| |||
| Dimethylamine | CH3 | 2.71 (s) | U |
|
| |||
| Citrate | 1/2CH2 | 2.54 (d) | U |
| 1/2CH2 | 2.66 (d) | ||
|
| |||
| 2-Oxoglutarate | CH2 | 2.45 (t) | U |
| CH3 | 3.02 (t) | ||
|
| |||
| Creatinine | CH3, | 3.06 (s) | U |
| CH2 | 4.06 (s) | ||
|
| |||
| Lactate | CH3, | 1.34 (d) | U, S |
| CH | 4.11 (dd) | ||
|
| |||
| Β-Glucose | 1-CH | 4.66 (d) | U, S |
|
| |||
| α-Glucose | 1-CH | 5.22 (d) | U, S |
|
| |||
| Allantoin | CH | 5.38 (s) | U |
|
| |||
| Glycine | CH2 | 3.57 (s) | U |
|
| |||
| Taurine | CH2S, | 3.26 (t) | U, S |
| CH2-N | 3.40 (t) | ||
|
| |||
| TMAO | N(CH3)3 | 3.26 (s) | U |
|
| |||
| Alanine | βCH3, | 3.78 (dd) | S |
| αCH | 1.48 (d) | ||
|
| |||
| Pyruvate | βCH3 | 2.38 (s) | S |
|
| |||
| Succinate | CH | 2.41 (s) | S |
|
| |||
| Acetoacetate | CH3 | 2.27 (s) | S |
|
| |||
| 3-Hydroxybutyrate | γCH3 | 1.18 (d) | S |
| βCH | 4.23 (m) | ||
| αCH2 | 2.31 (d) | ||
| αCH2 | 2.38 (dd) | ||
|
| |||
| 2-Hydroxyisobutyrate | CH3 | 1.34 (s) | S |
|
| |||
| Lipoprotein | CH3(CH2)n | 0.89 (m) | S |
|
| |||
| LDL/VLDL | CH3CH2CH2C= | 1.2–1.30 (m) | S |
s: singlet; d: doublet; t: triplet; dd: doublet of doublets; m: multiplet.
S: serum; U: urine.