Compound Group 1H (ppm)a 1H Multiplicityb
3-hydroxybutyrate CH3 1.22 d
  CH2 2.48 dd
  CH 4.16 m
Acetate CH3 1.94 s
Alanine CH3 1.50 d
CH 3.80 q
Betaine N (CH3)3 3.25 s
  -CH2 3.90 s
Choline N-(CH3)3 3.23 s
βCH2 3.53 m
αCH2 4.06 m
Citrate γCH2 2.55 d
  γ’CH2 2.72 d
Creatine N-CH3 3.06 s
N-CH2 3.95 s
Creatinine N-CH3 3.07 s
N-CH2 4.08 s
Cysteine βCH2
αCH
3.03
3.97
dd
t
Formate HCOO- 8.48 s
α-Glucose C4H
C2H
C3H
C6H2
C5H
C1H
3.43
3.56
3.78
3.79
3.86
5.26
m
dd
m
m
m
d
β-Glucose C2H
C4H
C5H
C3H
C6H2
C1H
3.27
3.43
3.49
3.50
3.93
4.67
dd
m
m
m
dd
d
Glutamic acid βCH2
γCH2
αCH
2.10
2.38
3.76
m
m
dd
Glutamine βCH2
γCH2
αCH
2.15
2.47
3.77
m
m
t
Lactate βCH3 1.35 d
αCH 4.14 q
Lipids in LDL CH3-(CH2)n 0.87 m
  -(CH2)n 1.26 m
Lipids in VLDL CH3-CH2-CH2-C= 0.90 m
  CH2-CH2-CH2-CO 1.30 m
  CH2-CH2-CO 1.60 m
Lysine γCH2
δCH2
βCH2
εCH2
1.43
1.71
1.90
3.05
m
m
m
t
N-acetylglicoproteins NHCOCH3 2.05 s
Succinate CH2 2.41 s
Triglycerides CH3-(CH2)n
-(CH2)n
CH2-CH2-CO
CH2-C=C
CH2-C=O
=CH CH2 CH=
CH=CH
0.91
1.30
1.60
2.04
2.25
2.78
5.33
m
m
m
m
m
m
m
Trimethylamine-N-oxide (TMAO) N-(CH3)3 3.27 s
Valine γCH3
γCH3
βCH
αCH
1.01
1.06
2.27
3.62
d
d
m
m
a1H chemical shift are reported with respect to DSS signal (0.00 ppm)
bMultiplicity definitions: s: singlet; d: doublet; t: triplet; q: quartet; dd: doublet of doublets; m: multiplet
Table 3: 1H NMR chemical shift of the metabolites identified.