| Literature DB >> 25742634 |
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Abstract
Entities:
Year: 2015 PMID: 25742634 PMCID: PMC4351085 DOI: 10.1371/journal.pone.0119117
Source DB: PubMed Journal: PLoS One ISSN: 1932-6203 Impact factor: 3.240
Fig 1Representative one-dimensional 1H NMR spectra urine metabolites obtained from the (A) control, (B) pea fiber, and (C) wheat bran fiber groups.
The region of δ6.2–9.5 was magnified 16 times compared with corresponding region of δ0.5–6.2 for the purpose of clarity. Metabolite keys are given in Table 5.
Fig 2Typical 600 MHz 1H NMR spectra of plasma metabolites obtained from the (A) control, (B) pea fiber, and (C) wheat bran fiber groups.
The region of δ6.0–9.0 was magnified 24 times compared with corresponding region of δ0.5–6.0 for the purpose of clarity. Metabolite keys are given in Table 5.
1H NMR data for metabolites in rat urine and plasma.
| keys | Metabolites | moieties | δ 1H (ppm) and multiplicity | samples |
|---|---|---|---|---|
| 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 |
| 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 |
| 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 |
| 6-CH, 2-CH, 3,5-CH | 3.6(s), 6.87(d), 7.15(d) | U |
| 40 |
| 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 |
| CH3 | 2.04(s) | P |
| 57 |
| 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 |
| 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