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. 2013 May 14;85(12):5801–5809. doi: 10.1021/ac4004776

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.