Table 2.
The NMR related information of the related proton signals in the small molecules in the serum samples.
| Metabolites | Moieties | 1H Shift(δ) | Peak Num | Structure |
|---|---|---|---|---|
| Lipid | CH3 | 0.891(t) | 1 | |
| CH3CH2CH2 | 1.210(m) | |||
| (CH2)n | 1.221(m) | |||
| CH3CH2(CH2)n | 1.232(m) | |||
| CH2 CH2CO | 1.590(m) | |||
| CH2C=C | 2.018(m) | |||
| CH2COO | 2.238(m) | |||
| C=CCH2C=C | 2.742(m) | |||
| C=CCH2C=C | 2.749(m) | |||
| C=CCH2C=C | 2.761(m) | |||
| Isoleucine | δCH3 | 0.943(t) | 2 |
|
| βCH3 | 1.000(d) | |||
| Γ′CH3 | 1.008(d) | |||
| γCH2′ | 1.284(m) | |||
| γCH2 | 1.459(m) | |||
| βCH | 1.961(m) | |||
| Leucine | δCH3 | 0.955(d) | 3 |
|
| δ′CH3 | 0.965(d) | |||
| δCH3 | 0.975(d) | |||
| γCH | 1.691(m) | |||
| βCH2 | 1.707(m) | |||
| αCH | 3.685(dd) | |||
| αCH | 3.753(d) | |||
| Valine | γ′CH3 | 0.988(d) | 4 |
|
| CH3 | 1.020(d) | |||
| CH3 | 1.040(d) | |||
| γCH3 | 1.052(d) | |||
| βCH | 2.285(m) | |||
| αCH | 3.570(d) | |||
| αCH | 3.617(d) | |||
| Isobutyrate | CH3 | 1.361(d) | 5 | |
| 3-hydroxybutyrate | γCH3 | 1.200(d) | 6 |
|
| αCH2 | 2.293(m) | |||
| αCH2 | 2.380(m) | |||
| βCH | 4.131(m) | |||
| Lactate | βCH3 | 1.341(d) | 7 |
|
| αCH | 4.108(q) | |||
| Lysine | half δCH2 | 1.434(m) | 8 |
|
| half δCH2 | 1.689(m) | |||
| γCH2 | 1.719(m) | |||
| half βCH2 | 1.886(m) | |||
| half βCH2 | 1.897(m) | |||
| εCH2 | 3.031(t) | |||
| αCH | 3.767(t) | |||
| Alanine | βCH3 | 1.480(d) | 9 |
|
| γCH2 | 1.492(m) | |||
| αCH | 3.783(q) | |||
| NAG | CH3 | 2.041(s) | 10 | |
| Arginine | γCH2 | 1.681(m) | 11 |
|
| γCH2 | 1.730(m) | |||
| βCH2 | 1.926(m) | |||
| δCH2 | 3.257(t) | |||
| αCH | 3.774(m) | |||
| Acetate | CH3 | 1.914(s) | 12 |
|
| Acetoacetate | CH3 | 2.273(s) | 13 |
|
| CH2 | 3.441(s) | |||
| OAG | CH3 | 2.140(s) | 14 | |
| Glutamine | γCH2 | 2.411(m) | 15 |
|
| γCH2 | 2.465(m) | |||
| αCH2 | 3.677(t) | |||
| Threonine | γCH3 | 1.329(d) | 16 |
|
| αCH | 3.487(d) | |||
| αCH | 3.593(d) | |||
| Pyruvate | CH2 | 2.318(s) | 17 |
|
| CH3 | 2.372(s) | |||
| Glutamate | βCH2 | 2.077(m) | 18 |
|
| γCH2 | 2.351(m) | |||
| αCH | 3.786(t) | |||
| Succinate | CH2 | 2.395(s) | 19 |
|
| 2-ketoglutarate | αCH2 | 2.437(t) | 20 |
|
| Methionine | αCH2 | 3.858(m) | 21 | |
| βCH2 | 2.166(t) | |||
| γCH2 | 2.657(t) | |||
| δCH2 | 2.142(s) | |||
| Citrate | half CH2 | 2.523(d) | 22 |
|
| half CH2′ | 2.657(d) | |||
| Tyrosine | half βCH2 | 3.058(dd) | 23 |
|
| half βCH2 | 3.158(dd) | |||
| β′CH2 | 3.199(dd) | |||
| αCH | 3.951(dd) | |||
| Asparagine | half βCH2 | 2.836(dd) | 25 |
|
| half βCH2 | 2.941(dd) | |||
| βCH2′ | 2.948(dd) | |||
| αCH | 3.997(dd) | |||
| Dimethylglycine | N-CH3 | 2.930(s) | 26 |
|
| CH2 | 3.723(s) | |||
| 2-ketoisovalerate | γCH3 | 1.111(d) | 27 |
|
| βCH | 3.020(m) | |||
| Creatine | CH3 | 3.040(s) | 28 |
|
| CH2 | 3.938(s) | |||
| Creatinine | CH3 | 3.051(s) | 29 |
|
| CH2 | 4.066(s0 | |||
| Phenylalanine | βCH2 | 3.119(dd) | 30 |
|
| B′CH2 | 3.260(dd) | |||
| αCH | 3.962(dd) | |||
| αCH | 3.991(dd) | |||
| Choline | N(CH3)3 | 3.208(s) | 31 |
|
| NCH2 | 3.657(m) | |||
| OCH | 4.072(m) | |||
| Phosphocholine | N(CH3)3 | 3.218(s) | 32 |
|
| N CH2 | 3.585(m) | |||
| OCH2 | 4.142(m) | |||
| Glycerophosphochline | N(CH3)3 | 3.233(s) | 33 | |
| α-glucose | H4 | 3.429(t) | 35 |
|
| H2 | 3.542(dd) | |||
| H3 | 3.708(t) | |||
| half CH2-C6 | 3.732(dd) | |||
| H5 | 3.822(dd) | |||
| H6 | 3.840(dd) | |||
| β-glucose | H2 | 3.242(dd) | 35 | |
| H4 | 3.398(t) | |||
| H5 | 3.468(dd) |
|
||
| H3 | 3.503(t) | |||
| H6 | 3.743(dd) | |||
| H6′ | 3.898(dd) | |||
| Betaine | N(CH3)3 | 3.271(s) | 36 | |
| OCH2 | 3.915(s) | |||
| Taurine | CH2SO3 | 3.271(t) | 37 |
|
| CH2SO3 | 3.414(t) | |||
| Scyllo-inositol | CHOH | 3.355(s) | 38 |
|
| Glycine | CH2 | 3.558(s) | 39 |
|
| Glycerol | half CH2 | 3.552(dd) | 40 |
|
| half CH2 | 3.649(dd) | |||
| CH | 3.795(m) | |||
| Triglycerides | CH2O | 4.072(m) | 41 |
|