Table 3

Assignment of 1H NMR spectral signals of the polar fraction.

Peak number

Chemical shift (ppm) and multiplicityb,c

Assignmenta


1

0.96 (t)

Leucine

2

0.96, 1.05 (t)

Isoleucine

3

1.01, 1.04 (d)

Valine

4

1.32 (d)

Threonine

5

1.33 (d)

Lactate

6

1.48 (d)

Alanine

7

2.00 (s), 2.48 (dd)

N-acetyl-aspartate

8

2.08 (m), 2.34 (m)

Glutamate

9

2.12 (m), 2,44 (m), 3.76 (m)

Glutamine

10

2.18 (m), 2,57 (m), 2.98 (dd), 3.31 (dd), 3.78 (m)

Oxidized glutathione

11

2.18 (m), 2,57 (m), 2.98 (dd), 3.78 (m), 4.58 (dd)

Reduced glutathione

12

2.80 (dd)

Aspartate

13

2.55 (d), 2.67 (d)

Citrate

14

3.04 (s), 3.93 (d)

Creatine/Phosphocreatine

15

3.23 (s)

Choline derivatives

16

3.26 (t), 3.41 (t)

Taurine

17

3.56 (s)

Glycine

18

3.83 (dd), 3.98 (dd)

Serine

19

6.10 (d), 6.14 (d), 8.18-8.22 (ov), 8.52 (s), 8.58 (s)

Nucleotides derived from adenosine AXP (AMP, ADP and/or ATP)

20

5.95-5.99 (ov), 7.94-7.97 (ov), 8.09 (d)

Nucleotides derived from uridine UXP (UMP, UDP and/or UTP)

21

6.01-6.20 (ov), 8.12-8.20 (ov), 8.79-8.88 (ov), 9.08-9.36 (ov)

Nicotinamide adenine dinucleotides (NAD, NADH, NADP and/or NADPH)

22

6.99 (m), 7.20 (m)

Tyrosine

23

8.46 (s)

Formate


Numbers correspond with those in Figure 5.

aProtons assignment based on commercial standards, Human Metabolome Database [80] and on ref [82,83]

bs: singlet; d: doublet; dd: doublet/doublet; m: multiplet; ov: different overlapping signals

cOnly observed signals are shown

Ruiz-Aracama et al. BMC Genomics 2011 12:251   doi:10.1186/1471-2164-12-251

Open Data