Table 1.
Resonance assignments of metabolites identified from 1D 1H-NMR spectra of aqueous extracts derived from the Met and Ctrl groups of both CCA cells.
| Metabolite | δ 1H (ppm) and multiplicity | Moieties |
|---|---|---|
| 2-Oxoglutarate | 2.41(t), 3.00(t) | γCH2, βCH2 |
| GABA | 1.90(m), 2.29(t), 3.01(t) | βCH2, αCH2, γCH2 |
| Acetate | 1.91(s) | CH3 |
| Alanine | 1.47(d), 3.78(q) | βCH3, αCH |
| Asparagine | 2.85(dd), 2.94(dd), 4.01(dd) | βCH2, βCH2, αCH |
| Aspartate | 2.68(dd), 2.81(dd), 3.90(dd) | βCH2, αCH |
| β-Alanine | 2.54(t), 3.18(t) | αCH2, βCH2 |
| Choline | 3.21(s), 3.51(dd), 4.04(t) | N(CH3)3, NCH2, CH2OH |
| Creatine | 3.04(s), 3.93(s) | N-CH3, αCH2 |
| Creatine-P | 3.05(s); 4.05(s) | N-CH3, CH2 |
| Formate | 8.46(s) | COH |
| Fumarate | 6.51(s) | CH |
| Glucose | 3.23(m), 3.40(m), 3.47(m), 3.53(dd), 3.83(m), 3.89(dd), | β(2H, 3H, 5H), α(2H, 3H, 6H) |
| Glutamate | 2.08(m), 2.12(m), 2.34(m), 2.37(m), 3.75(m) | βCH2, βCH2, γCH2, γCH2, αCH |
| Glutamine | 2.13(m), 2.45(m), 3.77(t) | γCH2, βCH2, αCH |
| Glutathione | 2.15(m), 2.54(m), 2.97(dd), 3.78(m), 4.20(q) | βCH2, γCH2, CHSH, αCH&CH2NH, CHNH |
| Glycerol | 3.55(m), 3.64(m), 3.78(tt) | 1.3CH2OH, 1,3CH2OH, 2CH2OH |
| Glycine | 3.57(s) | αCH2 |
| GTP | 4.24(m), 4.36(m), 4.58(t), 5.92(d), 8.13(s) | 5’CH2, 4’CH, 3’CH, 1’CH, 8CH |
| Histidine | 3.16(dd), 3.23(dd), 3.98(dd), 7.09(d), 7.0(d) | βCH2, βCH2, αCH, 5CH, 2CH |
| Hydroxyproline | 2.14(ddd), 2.42(m), 3.36(ddd), 3.46(dd), 4.33(d), 4.35(d) | βCH2, βCH2, βCH2, δCH2, γCH, CH |
| Isoleucine | 0.94(t), 1.01(d), 1.21(m), 1.42(m), 2.00(m), 3.67(d) | δCH3, γCH3, γCH2, γCH2, βCH, αCH |
| Lactate | 1.33(d), 4.11(q) | βCH3, αCH |
| Leucine | 0.96(d), 0.97(d), 1.69(m), 1.70(m), 1.73(m), 3.73(m) | αCH3, αCH3, γCH, βCH2, αCH |
| Lysine | 1.43(m), 1.49(m), 1.70(m), 1.91(m), 3.02(t), 3.75(t) | γCH2, γCH2, δCH2, βCH2, ϵCH2, αCH |
| Methionine | 2.10(m), 2.13(s), 2.17(m), 2.66(t), 3.78(m) | βCH2, SCH3, βCH2, γCH2, αCH |
| Myo-inositol | 3.27(t), 3.52(dd), 3.61(t), 4.05(t) | 2CH, 4,6CH, 1,3CH, 5CH |
| 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), δCH, βCH, 2CH, γCH, αCH, |
| PC | 3.22(s), 3.60(t), 4.18(m) | N(CH3)3, NCH2, CH2OH |
| Ornithine | 1.73(m), 1.83(m), 1.93(m), 3.05(t), 3.77(t) | γCH2, γCH2, βCH2, δCH2, αCH |
| Phenylalanine | 3.12(dd), 3.30(dd), 3.99(dd), 7.33(d), 7.37(t), 7.43(t) | αCH, βCH2, βCH2, αCH, βCH, γCH |
| Proline | 1.99(m), 2.06(m), 2.34(m), 3.33(m), 3.41(m), 4.12(dd) | γCH2, γCH2, βCH2, βCH2, δCH2, δCH2, αCH |
| Putrescine | 1.76(m), 3.05(m) | βCH2, αCH2 |
| Pyroglutamate | 2.02(m), 2.39(m), 2.50(m), 4.17(dd) | βCH2, γCH2, βCH2, αCH |
| Pyruvate | 2.36(s) | CH3 |
| Serine | 3.84(m), 3.94(dd), 3.98(dd) | αCH, βCH2, βCH2 |
| GPC | 3.23(s), 3.60(dd), 3.68(dd), 3.87(m), 3.94(m), 4.33(m) | N(CH3)3, 1CH2, 2CH2, 1CH2, 3CH2, 3CH2, 1CH2 |
| Taurine | 3.27(t), 3.43(t) | 1CH2, 2CH2 |
| Tyrosine | 3.05(dd); 3.19(dd); 6.88(d), 7.18(d) | CH2, βCH2,βCH, αCH |
| UDP-GlcNAc | 2.05(s), 3.55(t), 4.37(m), 7.92(d), 8.33(d) | CH3, 4’’CH, 3’CH, 6CH, 2’’NH |
| Valine | 6.88(d), 7.18(d) | γCH3, γCH3, βCH, αCH |
Multiplicity: s, singlet; d, double; t, triplet; q, quartet; m, multiple; dd, double of double.