Table 5. 1H NMR data for metabolites in rat urine and plasma.
| keys | Metabolites | moieties | δ 1H (ppm) and multiplicity | samples a |
|---|---|---|---|---|
| 1 | bile acids | CH3 | 0.62(m), 0.75(m) | U |
| 2 | Butyrate | CH3 | 0.9(t) | U |
| 3 | α-hydroxybutyrate | CH3 | 0.94(t) | U |
| 4 | α-hydroxy-iso-valerate | δCH3 | 0.97(d) | U |
| 5 | isobutyrate | CH3 | 1.14(d) | U, P |
| 6 | Ethanol | CH3, CH2 | 1.19(t), 3.66(q) | U, P |
| 7 | methylmalonate | CH3, CH | 1.26(d), 3.76(m) | U |
| 8 | α-hydroxy-n-valerate | CH3, γCH2 | 0.89(t), 1.31(m) | U |
| 9 | lactate | αCH, βCH3 | 4.13(q), 1.33(d) | U, P |
| 10 | alanine | αCH, βCH3 | 3.77(q), 1.48(d) | U, P |
| 11 | citrulline | γCH2, βCH2 | 1.56(m), 1.82(m) | U |
| 12 | acetate | CH3 | 1.92(s) | U, P |
| 13 | acetamide | CH3 | 1.99(s) | U |
| 14 | N-acetylglutamate | βCH2, γCH2, CH3 | 2.07(m), 1.88(m), 2.04(s) | U |
| 15 | acetone | CH3 | 2.25(s) | U, P |
| 16 | acetoacetate | CH3 | 2.3(s) | U |
| 17 | succinate | CH2 | 2.41(s) | U |
| 18 | α-ketoglutarate | βCH2, γCH2 | 2.45(t), 3.01(t) | U |
| 19 | citrate | CH2 | 2.55(d), 2.68(d) | U, P |
| 20 | methylamine | CH3 | 2.62(s) | U |
| 21 | dimethylamine | CH3 | 2.73(s) | U |
| 22 | trimethylamine | CH3 | 2.88(s) | U |
| 23 | dimethylglycine | CH3 | 2.93(s) | U |
| 24 | creatine | CH3, CH2 | 3.04(s), 3.93(s) | U, P |
| 25 | creatinine | CH3, CH2 | 3.04(s), 4.05(s) | U, P |
| 26 | ethanolamine | CH2 | 3.13(t) | U |
| 27 | malonate | CH2 | 3.16(s) | U |
| 28 | choline | OCH2, NCH2, N(CH3)3 | 4.07(t), 3.53(t), 3.20(s) | U, P |
| 29 | taurine | -CH2-S, -CH2-NH2 | 3.26(t), 3.43(t) | U |
| 30 | glycine | CH2 | 3.57(s) | U |
| 31 | phenylacetyglycine | 2,6-CH, 3,5-CH, 7-CH, 10-CH | 7.31(t), 7.37(m), 7.42(m), 3.68(s) | U |
| 32 | hippurate | CH2, 3,5-CH, 4-CH, 2,6-CH | 3.97(d), 7.57(t), 7.65(t), 7.84(d) | U |
| 33 | N-methylnicotinamide | CH3, 5-CH, 4-CH, 6-CH, CH2 | 4.44(s), 8.18(d), 8.89(d), 8.96(d), 9.26(s) | U |
| 34 | β-glucose | 1-CH, 2-CH, 3-CH, 4-CH, 5-CH, 6-CH | 4.65(d), 3.25(dd), 3.49(t), 3.41(dd), 3.46(m), 3.73(dd), 3.90(dd) | U, P |
| 35 | α-glucose | 1-CH, 2-CH, 3-CH, 4-CH, 5-CH, 6-CH | 5.24(d), 3.54(dd), 3.71(dd), 3.42(dd), 3.84(m), 3.78(m) | U, P |
| 36 | allantoin | CH | 5.40(s) | U, P |
| 37 | urea | NH2 | 5.82(s) | U |
| 38 | homogentisate | 6-CH, 5-CH | 6.7(d), 6.76(d), | U |
| 39 | p-hydroxyphenylacetate | 6-CH, 2-CH, 3,5-CH | 3.6(s), 6.87(d), 7.15(d) | U |
| 40 | m-hydroxyphenylacetate | 6-CH, 4-CH, 3-CH | 6.92(m), 7.04(d), 7.26(t) | U |
| 41 | nicotinate | 2,6-CH, 4-CH, 5-CH | 8.62(d), 8.25(d), 7.5(dd) | U |
| 42 | 4-aminohippurate | CH2 | 7.71(d) | U |
| 43 | trigonelline | 2-CH, 4-CH, 6-CH, 5-CH, CH3 | 9.12(s), 8.85(m), 8.83(dd), 8.19(m), 4.44(s) | U |
| 44 | formate | CH | 8.46(s) | U |
| 45 | unknown | 8.54(s) | U | |
| 46 | HDL* | CH3(CH2)n | 0.84(m) | P |
| 47 | LDL* | CH3(CH2)n | 0.87(m) | P |
| 48 | VLDL* | CH3CH2CH2C = | 0.89(t) | P |
| 49 | isoleucine | αCH, βCH, βCH3, γCH2, δCH3 | 3.68(d), 1.99(m), 1.01(d), 1.26(m), 1.47(m), 0.94(t) | P |
| 50 | leucine | αCH, βCH2, γCH, δCH3 | 3.73(t), 1.72(m), 1.72(m), 0.96(d), 0.97(d) | P |
| 51 | valine | αCH, βCH, γCH3 | 3.62(d), 2.28(m), 0.99(d), 1.04(d) | P |
| 52 | propionate | CH3, CH2 | 1.08(t), 2.18(q) | P |
| 53 | 3-hydroxybutyrate | αCH2, βCH, γCH3 | 2.28(dd), 2.42(dd), 4.16(m), 1.20(d) | P |
| 54 | lipids (triglycerids and fatty acids) | (CH2)n, CH2CH2CO, CH2C = C, CH2CO，C = CCH2C = C | 1.28(m)，1.58(m), 2.01(m), 2.24(m), 2.76(m) | P |
| 55 | lysine | αCH, βCH2, γCH2, εCH2 | 3.76(t), 1.91(m), 1.48(m), 1.72(m), 3.01(t) | P |
| 56 | N-acetyl glycoprotein | CH3 | 2.04(s) | P |
| 57 | O-acetyl glycoprotein | CH3 | 2.08(s) | P |
| 58 | glutamate | αCH, βCH2, γCH2 | 3.75(m), 2.12(m), 2.35(m) | P |
| 59 | methionine | αCH, βCH2, γCH2, S-CH3 | 3.87(t), 2.16(m), 2.65(t), 2.14(s) | P |
| 60 | pyruvate | CH3 | 2.37(s) | P |
| 61 | glutamine | αCH, βCH2, γCH2 | 3.78(m), 2.14(m), 2.45(m) | P |
| 62 | glycerolphosphocholine | CH3, βCH2, αCH2 | 3.22(s), 3.69(t), 4.33(t) | P |
| 63 | phosphorylcholine | N(CH3)3, OCH2, NCH2 | 3.22(s), 4.21(t), 3.61(t) | P |
| 64 | myo-inositol | 1,3-CH, 2-CH, 5-CH, 4,6-CH | 3.60(dd), 4.06(t), 3.30(t), 3.63(t) | P |
| 65 | threonine | αCH, βCH, γCH3 | 3.58(d), 4.24(m), 1.32(d) | P |
| 66 | unsaturated lipids | = CH-CH2C =, -CH = CH- | 5.19 (m), 5.30(m) | P |
| 67 | tyrosine | 2,6-CH, 3,5-CH | 7.20(dd), 6.91(d) | P |
| 68 | 1-methylhistidine | 4-CH, 2-CH | 7.05(s), 7.78(s) | P |
| 69 | phenylalanine | 2,6-CH, 3,5-CH, 4-CH | 7.32(m), 7.42(m), 7.37(m) | P |
| 70 | 3-methylhistidine | 4-CH, 2-CH | 7.07(s), 7.67(s) | P |
a U, urine; P, plasma;
* HDL, high density lipoprotein; LDL, low density lipoprotein; VLDL, very low density lipoprotein; s, singlet; d, doublet; t, triplet; q, quartet; dd, doublet of doublets; m, multiplet