Identified metabolites in 1H NMR spectra of aqueous extracts derived from C2C12 cellsa.
| No. | Metabolites | δ 1H (ppm) and multiplicity | Moieties |
|---|---|---|---|
| 1 | Pantothenate | 0.88 (s), 0.92 (s) | CH3, CH3 |
| 2 | Isoleucine (Ile) | 0.94 (t), 1.01 (d), 1.21 (m), 1.42 (m), 2.00 (m), 3.67 (d) | δ-CH3, γ-CH3, half γ-CH2, half γ-CH2, β-CH, α-CH |
| 3 | Leucine (Leu) | 0.96 (d), 0.97 (d), 1.69 (m), 1.70 (m), 1.73 (m), 3.73 (m) | α-CH3, α-CH3, γ-CH, β-CH2, α-CH |
| 4 | Valine (Val) | 0.99 (d), 1.05 (d), 2.26 (m), 3.60 (d) | γ-CH3, γ-CH3, β-CH, α-CH |
| 5 | Propanediol (PPD) | 1.13 (s), 3.43 (dd), 3.53 (dd), 3.9 (m) | CH3, half CH2, half CH2, CH |
| 6 | Ethanol | 1.17 (t), 3.65 (q) | β-CH3, CH2 |
| 7 | Threonine (Thr) | 1.30 (d), 3.58 (d), 4.24(m) | γ-CH2, β-CH |
| 8 | Lactate (Lac) | 1.33 (d), 4.11 (q) | β-CH3, α-CH |
| 9 | Alanine (Ala) | 1.47 (d), 3.78 (q) | β-CH3, α-CH |
| 10 | Putrescine | 1.76 (m), 3.04 (m) | 2CH2, 2N–CH2 |
| 11 | Ornithine | 1.9 (m), 3.0 (t) | β-CH2, N–CH2 |
| 12 | Acetate (Ace) | 1.91 (s) | CH3 |
| 13 | Methionine (Met) | 1.98 (m), 2.13 (s), 2.17 (m), 2.66 (dd), 3.78 (m) | δ-CH3, γ-CH2, β-CH2 |
| 14 | Proline (Pro) | 1.99 (m) | γ-CH2 |
| 15 | Pyroglutamate (Pyro-Glu) | 2.05 (m), 2.39 (d), 2.51 (m), 4.18 (dd) | β-CH, γ-CH2, β-CH, α-CH |
| 16 | UDP-GlcNAc | 2.07 (s), 5.5 (q), 6.0 (dd), 7.94 (d), 8.3 (d) | CH3, CH, 2CH, CH, NH |
| 17 | Glutamate (Glu) | 2.08 (m), 2.12 (m), 2.34 (m), 2.37 (m), 3.75 (m) | Half β-CH2, half β-CH2, half γ-CH2, half γ-CH2, α-CH |
| 18 | Glutamine (Gln) | 2.13 (m), 2.45 (m), 3.77 (t) | γ-CH2, β-CH2, α-CH |
| 19 | Glutathione (GSH) | 2.15 (m), 2.55 (m), 2.96 (m), 3.77 (m), 4.56 (m) | β-CH2, γ-CH2, CH2-SH, α-CH &CH2–NH, CH–NH |
| 20 | Acetone | 2.22 (s) | 2CH3 |
| 21 | Beta-alanine (Beta-Ala) | 2.54 (t), 3.17 (t) | CH2, CH2 |
| 22 | Methylamine (MA) | 2.59 (s) | N–CH3 |
| 23 | Aspartate (Asp) | 2.68 (dd); 2.81 (dd); 3.90 (dd) | β-CH2; α-CH |
| 24 | Dimethylamine (DMA) | 2.72 (s) | CH3 |
| 25 | Sarcosine (Sar) | 2.74 (s), 3.6 (s) | N–CH3, α-CH2 |
| 26 | Trimethylamine (TMA) | 2.88 (s) | CH3 |
| 27 | Dimethylglycine (DMG) | 2.9 (s), 3.71 (s) | N-(CH3)2, α-CH2 |
| 28 | Creatine (Cr) | 3.04 (s), 3.93 (s) | N–CH3, α-CH2 |
| 29 | Phosphocreatine (PCr) | 3.05 (s), 4.05 (s) | N–CH3, CH2 |
| 30 | Tyrosine (Tyr) | 3.05 (dd), 3.19 (dd), 6.92 (d), 7.19 (d) | Half β-CH2, half β-CH2, β-CH, α-CH |
| 31 | Phenylalanine (Phe) | 3.12 (dd), 3.30 (dd), 3.99 (dd), 7.33 (d), 7.37 (t),7.43 (t) | α-CH, half β-CH2, half β-CH2, α-CH, β-CH, γ-CH |
| 32 | Choline (Cho) | 3.21 (s), 3.51 (dd), 4.04 (t) | N–(CH3)3, N–CH2, CH2OH |
| 33 | Phosphocholine (PC) | 3.22(s), 3.60(t), 4.18(m) | N–(CH3)3, N– CH2, CH2OH |
| 34 | sn-Glycero-3-phosphocholine (GPC) | 3.23 (s), 3.60 (dd), 3.68 (dd), 3.87 (m), 3.94 (m), 4.33 (m) | N–(CH3)3, half 1CH2, 2CH2, half 2CH2, half 3CH2, half 3CH2, 1CH2 |
| 35 | Taurine (Tau) | 3.24 (t), 3.41 (t) | 1CH2, 2CH2 |
| 36 | Inositol (Ino) | 3.28 (t), 3.53 (dd), 3.63 (t), 4.07 (t) | 2CH, 4,6CH, 1,3CH, 5CH |
| 37 | Glucose (Glc) | β(3.24 (dd), 3.48 (t), 3.90 (dd)), α(3.54 (dd), 3.71 (t), 3.72 (dd), 3.83 (m)) | β(H2, H3, H5), α(H2, H3, H6) |
| 38 | Glycerol | 3.55 (dd), 3.64 (dd), 3.77 (m) | Half 1CH2, half 3CH2, 2CH |
| 39 | Glycine (Gly) | 3.57 (s) | α-CH2 |
| 40 | UDP-glucose (UDPG) | 5.62 (dd), 6.0 (m) | CH, 2CH |
| 41 | GTP | 5.92 (d), 8.1 (s) | CH, CH |
| 42 | NAD+ | 6.03 (d), 6.08 (s), 8.16 (s), 8.20 (m), 8.41 (s), 8.82 (d), 9.13 (d), 9.32 (s) | NH2, NH2(CO), δ-CH, β-CH, 2CH, γ-CH, α-CH |
| 43 | AXP | 6.14 (d), 8.27 (s), 8.58 (s) | NH2, δ-CH, 2CH |
| 44 | Fumarate (Fum) | 6.51 (s) | CH |
| 45 | Histidine (His) | 7.06 (s), 7.85 (s) | 5CH, 2CH |
| 46 | Formate | 8.46 (s) | CH |
a
Multiplicity: s, singlet; d, double; t, triplet; q, quartet; m, multiple; dd, double of double.