Table 2.
Entry | Metabolite | δ 1H | δ 31C | Group | Entry | Metabolite | δ1H | δ31C | Group |
---|---|---|---|---|---|---|---|---|---|
1 | Glycyl-L-Leucine | 0.88 | 20.76 | CH3 | 16 | Asparagine | 2.87 | 36.32 | βCH |
0.97 | 21.66 | CH3 | 2.93 | 36.32 | β′CH | ||||
1.60 | 40.71 | βCH2 | 4.03 | 51.25 | αCH | ||||
3.77 | 39.59 | αCH | |||||||
2 | Saturated fatty acids | 0.88 | ωCH3 | 17 | Proline betaine | 3.12 | 46.37 | N'CH3 | |
1.27 | CH2-CH3 | ||||||||
2.05 | (CH2)3-CH3 | ||||||||
2.25 | (CH2)2-COO- | ||||||||
3 | Leucine | 0.93 | 22.61 | δCH3 | 18 | Choline moiety | 3.21 | 51.35 | NCH3 |
1.60 | 40.50 | βCH2 | 4.03 | 53.26 | αCH2 | ||||
3.87 | 54.20 | αCH | |||||||
4 | Propionate | 1.06 | 10.11 | βCH3 | 19 | Betaines | 3.25 | 55.86 | N(CH3)3 |
2.19 | 30.74 | αCH2 | 3.89 | 68.64 | NCH2 | ||||
5 | Threonine | 1.34 | 21.93 | γCH3 | 20 | Glycine betaine/β-Alanine betaine | 3.28 | 53.84 | NCH3 |
3.64 | 61.00 | αCH | 3.93 | 66.29 | αCH2/βCH2 | ||||
4.23 | 66.60 | βCH | |||||||
6 | Lactate | 1.35 | 19.81 | βCH3 | 21 | Tryptophan | 3.32 | 28.43 | βCH |
4.19 | 69.12 | αCH | 3.48 | 38.37 | β′CH | ||||
4.09 | 53.18 | αCH | |||||||
7.86 | C4H | ||||||||
7 | Alanine | 1.49 | 16.80 | βCH3 | 22 | α-Trehalose | 3.42 | 69.46 | C4H |
3.78 | 55.00 | αCH | 3.58 | 71.20 | C5H | ||||
3.73 | 72.85 | C3H | |||||||
3.75;3.85;3.86 | 60.12 | C6H | |||||||
5.24 | 72.40 | C2H | |||||||
94.65 | C1H | ||||||||
8 | Lysine | 1.47 | 21.96 | γCH2 | 23 | Sucrose | 3.43 | 72.40 | G4H |
1.74 | 26.72 | δCH2 | 3.65 | 62.00 | F1H | ||||
1.94 | 30.30 | βCH2 | 3.85 | 63.20 | F6H | ||||
3.05 | 39.45 | ɛCH2 | 3.98 | 74.43 | F4H | ||||
3.77 | 55.06 | αCH | 5.40 | 92.87 | G1H | ||||
9 | Acetate | 1.92 | 23.59 | βCH3 | 24 | PC∗/GPC∗ | 3.58 | βCH2 | |
3.62 | βCH2 | ||||||||
3.73 | 68.63 | βCH2 | |||||||
4.18 | αCH2 | ||||||||
10 | Glutamate | 2.07 | 27.34 | βCH | 25 | Shikimate | 3.65 | 70.20 | C5H |
2.35 | 32.92 | γCH2 | 3.98 | 70.20 | C6H | ||||
3.77 | 54.77 | αCH | |||||||
11 | Glutamine | 2.13 | 27.16 | βCH2 | 26 | Fumarate | 6.53 | 135.13 | α,βC=C |
2.48 | 31.50 | γCH2 | |||||||
3.78 | 54.87 | αCH | |||||||
12 | Proline | 2.01 | 23.40 | γCH2 | 27 | Tyrosine | 6.90 | 115.80 | C3,5H ring |
2.08 | 29.10 | β′CH | 7.20 | 128.49 | C2,6H ring | ||||
2.36 | 29.10 | βCH | |||||||
3.29 | 44.90 | δCH | |||||||
3.45 | 44.90 | δ′CH | |||||||
4.09 | 61.04 | αCH | |||||||
13 | Ectoine | 2.25 | 18.95 | CH3 | 28 | Phenylalanine | 7.31 | 127.15 | C4 ring |
7.37 | 130.30 | C2,6 ring | |||||||
7.46 | 130.30 | C3.5 ring | |||||||
14 | Succinate | 2.42 | 34.20 | α,βCH2 | 29 | Formate | 8.46 | HCOO- | |
15 | Malate | 2.54 | 70.29 | αCH | |||||
2.71 | 42.16 | βCH | |||||||
4.35 | 42.16 | β′CH |
Assignments were based on 1H-TOCSY and 1H-13C-HSQC-NMR experiments.
Abbreviations: PC, phosphocholine; GPC, glycerophosphocholine.