Table 1. Nonexhaustive List of Urine Metabolites Based on Literature and HMDB and Its Relative Quantitationa Detected by 1H NMR Spectroscopy, Using NOESY-1D and J-Res-2D, in One of the Urine Samples of This Study (Figure 1)b.
| compound | δH (multiplicity, x Hs) | q | compound | δH (multiplicity, x Hs) | q |
|---|---|---|---|---|---|
| glycolysis/gluconeogenesis | creatinine metabolism | ||||
| lactic acid | 1.33 (d, 3) | 15.7 | creatine | 3.04 (s, 3) | 0.8 |
| acetic acid | 1.93 (s, 3) | 14.8 | acetylcarnitine | 3.20 (s, 9) | 14.7 |
| β-glucose | 4.63 (d, 1) | 9.0 | creatinine | 4.07 (s, 2) | 1000 |
| α-glucose | 5.20 (d, 1) | 3.4 | gut microbial–host cometabolism | ||
| pyruvate metabolism | phenylacetic acid | 3.54 (s, 1) | 12.7 | ||
| formic acid | 8.46 (s, 1) | 19.1 | 4-cresol-sulfate | 7.15 (d, 2) | 16.6 |
| pyruvic acid | 2.35 (s, 3) | 24.4 | 4-hydroxyphenylacetic acid | 7.18 (d, 2) | 19.0 |
| citrate cycle (TCA cycle) | indoxyl-sulfate | 7.5 (dt, 1) | 58.2 | ||
| succinic acid | 2.38 (s, 4) | 34.0 | 4-hydroxyhippuric acid | 7.75 (d, 2) | 7.6 |
| citric acid | 2.70 (d, 2) | 110.6 | hippuric acid | 7.83 (d, 2) | 1106.9 |
| fumaric acid | n.d. | benzoic acid | n.d. | ||
| cis-aconitic acid | n.d. | indole-3-acetic acid | 7.250 (t, 1) | 39.88 | |
| 2-oxoglutaric acid | n.d. | 3-(3-hydroxyphenyl)propionic acid | n.d. | ||
| pyrimidine metabolism | phenylacetylglycine | 7.36 (m, 2) | 63.61 | ||
| 3-aminoisobutyric acid | 1.20 (d, 3) | 2.1 | butanoate metabolism | ||
| methylguanidine | 2.83 (s, 3) | 7.5 | butyric acid | n.d. | |
| pseudouridine | 4.30 (t, 1) | 38.6 | 3-hydroxybutyric acid | n.d. | |
| orotic acid | n.d. | acetoacetic acid | n.d. | ||
| uracil | n.d. | acetone | 2.24 (s, 6) | 6.07 | |
| urea | adb | methane metabolism | |||
| malonic acid | a | dimethylamine | 2.73 (d, 6) | 36.0 | |
| amino acid metabolism | trimethylamine | 2.92 (t, 9) | 0.3 | ||
| β-hydroxyisovaleric acid | 1.28 (s, 6) | 10.6 | trimethylamine oxide | 3.27 (s, 9) | 75.4 |
| threonine | 1.35 (d, 3) | 10.6 | methanol | n.d. | |
| alanine | 1.45 (d, 3) | 14.5 | bile metabolism | ||
| N,N-dimethylglycine | 2.93 (s, 6) | 6.6 | taurine | 3.43 (t, 2) | 27.1 |
| glycine | 3.56 (s, 2) | 90.4 | carnitine | n.d. | |
| betaine | 3.89 (s, 2) | 5.7 | choline | n.d. | |
| arginine | n.d. | phosphocholine | adb | ||
| aspartic acid | n.d. | nicotinate and nicotinamide metabolism | |||
| glutamic acid | n.d. | trigonelline | 8.85 (d, 2) | 46.9 | |
| glutamine | n.d. | methylnicotinamide | n.d. | ||
| histidine | n.d. | caffeine metabolism | |||
| isoleucine | n.d. | theobromine | 7.92 (s, 1) | 11.1 | |
| leucine | n.d. | 7-methylxanthine | n.d. | ||
| lysine | n.d. | xanthine | n.d. | ||
| tryptophan | n.d. | hypoxanthine | 8.22 (s, 1) | 4.41 | |
| tyrosine | n.d. | glycerophospholipid metabolism | |||
| valine | n.d. | ethanolamine | n.d. | ||
| serine | n.d. | glycerophosphocholine | n.d. | ||
| phenylalanine | n.d. | others | |||
| 3-methylhistidine | n.d. | adipic acid | n.d. | ||
| anserine | n.d. | allantoin | n.d. | ||
| dimethylglycine | n.d. | ascorbic acid | n.d. | ||
| pyroglutamic acid | n.d. | fucose | a | ||
| 2-hydroxyisobutyric acid | n.d. | glycolic acid | n.d. | ||
| N-acetylglutamic acid | n.d. | methylguanidine | n.d. | ||
| acetylglycine | n.d. | guanidinoacetic acid | n.d. | ||
| mannitol | n.d. | ||||
a
Only the metabolite resonance used for quantitation purposes is indicated.
b
δH, 1H chemical shift used for the quantification, in ppm; multiplicity, multiplicity of the resonance used for the quantification; x Hs, number of protons associated with resonance; q, relative quantification towards creatinine, in mmol/mol of creatinine; s, singlet; d, doublet; t, triplet; dt, double triplet; n.d., not detected; adb, absent from our internal database.