Table 2.
1H NMR chemical shift assignment of metabolites in feces fractions
| Metabolite | Assignment | δ 1H (ppm) and multiplicity |
|---|---|---|
| Ethanola | CH3 d, CH2 d | 1.19 (t), 3.66 (q) |
| Glycerola | CH3 d, CH3 d, CHd | 3.56 (dd), 3.65 (dd), 3.79 (m) |
| Lactatea | CH3 d, CHd | 1.33 (d), 4.12 (q) |
| Formatea | CHe | 8.46 (s) |
| 2-Hydroxyglutarateb | C2Hd, C3H2 d, C4H2 d | 4.03 (dd), 1.85, 2.00 (m, m), 2.26 (m) |
| Aspartateb | C2Hd, C3H2 d | 3.90 (dd), 2.69, 2.81 (dd, dd) |
| Glutamatea | C2Hd, C3H2 d, C4H2 d | 3.77 (dd), 2.10 (m), 2.35 (m) |
| Glutarateb | C2,4H2 d, C3H2 d | 2.19 (m), 1.79 (m) |
| Glycinec | CH2 d | 3.57 (s) |
| Lysineb | C2He, C3H2 d, C4H2 d, C5H2 d, C6H2 d | 3.77 (t), 1.92 (m), 1.48 (m), 1.74 (m), 3.03 (m) |
| Succinatec | CH2 d | 2.41(s) |
| Acetatec | CH3 e | 1.92 (s) |
| Alaninec | CH3 d, CHd | 1.49 (d), 3.79(q) |
| Glucosea | C1Hd, C2Hd, C3Hd, C4Hd, C5Hd, C6H2 d | 4.66, 5.24 (d, d), 3.26, 3.55 (dd, dd), 3.50, 3.72 (t,t), 3.42 (m), 3.47, 3.83 (m, m), 3.74, 3.88 (m, m) |
| Prolinea | C2Hd, C3H2 e, C4H2 e, C5H2 d | 4.14 (dd), 2.06, 2.35 (m, m), 1.98, 2.02 (m, m), 3.35, 3.42 (m,m) |
| Mannitolb | C1H2 d,C6H2 d, C2,5He, C3,4He | 3.90 (dd), 3.66 (dd), 3.75 (m), 3.79 (d) |
| Propionatec | CH3 d, CH2 d | 1.06 (t), 2.19 (q) |
| Threonineb | C2He, C3He, C4H3 d | 3.58 (d), 4.26 (m), 1.34 (d) |
| 2-Hydroxyisovalerateb | CH3 d, C2Hd, C3Hd | 0.84, 0.97 (d, d), 3.85 (d), 2.01 (m) |
| 4-Hydroxybenzoateb | C2,6Hd, C3,5Hd | 7.81 (m), 6.93 (m) |
| Butyratec | CH3 d, C2H2 d, C3H2 d | 0.90(t), 2.16(t), 1.56 (m) |
| Cholinea | CH3 d, NCH2 d, OCH2 e | 3.21(s), 3.52(m), 4.07(m) |
| Pimelateb | C4H2 d, C2,6H2 e, C3,5H2 e | 2.16 (t), 1.56 (m), 1.29 (m) |
| Fucoseb | CH3 d, C1Hd | 1.21, 1.22, 1.25, 1.26(s, s, s, s), 5.21, 4.56 (d,d) |
| Arginineb | C2He, C3H2 e, C4H2 e, NHe, NH2 e | 3.25 (t), 1.92 (m), 1.64, 1.72 (m), 3.76(t), 3.25(t) |
| Malonatea | CH2 e | 3.12 (s) |
| Nicotinateb | C2Hd, C4Hd, C5Hd, C6Hd | 8.95 (m), 8.26 (m), 7.53 (m), 8.60 (m) |
| Urocanateb | C2Hd, C5Hd, αCHd, βCHd | 7.86 (s), 7.40 (s), 6.40 (d), 7.31 (d) |
| Valinea | CH3 d, C2Hd, C3Hd | 1.00, 1.05 (d, d), 3.62(d), 2.28(m) |
| Methioninea | C2Hd, C3H2 d, C4H2 d, CH3 d | 3.86 (dd), 2.11, 2.19 (m, m), 2.65(t), 2.14(s) |
| Pyruvatea | CH3 e | 2.38 (s) |
| 2-Hydroxy-3-methylvalerateb | C2Hd, C3He, C4H2 d, C3CH3 d, C5H3 d | 3.88 (d), 1.75 (m), 1.17, 1.36 (m, m), 0.93 (d), 0.88 (t) |
| 2-Hydroxyisocaproateb | C2Hd, C3H2 d, C4Hd, CH3 d, CH3 d | 4.05 (dd), 1.52 (m), 1.75 (m), 0.93 (d), 0.93 (d) |
| 4-Hydroxyphenylacetateb | CH2 d, C2,6Hd, C3,5Hd | 3.45 (s), 7.17 (m), 6.87 (m) |
| Creatininea | CH3 d, CH2 d | 3.05 (s), 4.06 (s) |
| Dimethylaminea | CH3 e | 2.71 (s) |
| Methylaminea | CH3 e | 2.60 (s) |
| Taurineb | NCH2 d, SCH2 d | 3.25 (t), 3.45 (t) |
| Alloisoleucineb | C2Hd, C3Hd, C4H2 d, C3CH3 d, C5H3 d | 3.74 (d), 2.07 (m), 1.35, 1.45 (m, m), 0.95 (d), 0.97 (t) |
| Isovalerateb | CH2 d, CHe, CH3 e | 2.04 (d), 1.94 (m), 0.90 (d) |
| Benzoatea | C2,6Hd, C3,5Hd, C4Hd | 7.88 (m), 7.49 (m), 7.56 (m) |
| Isoleucineb | C2Hd, C3Hd, C4H2 d, C3CH3 d, C5H3 d | 3.68 (d), 1.99 (m), 1.27, 1.48 (m, m), 1.01 (d), 0.94 (t) |
| Leucinea | C2Hd, C3H2 d, C4Hd, CH3 d, CH3 d | 3.74 (m), 1.69, 1.75 (m, m), 1.72 (m), 0.96 (d), 0.97 (d) |
| Suberateb | C2,7H2 d, C3,6H2 e, C4,5H2 e | 2.18 (t), 1.55 (m), 1.30 (m) |
| Trimethylaminea | CH3 e | 2.89 (s) |
| Uracilb | C5Hd, C6Hd | 5.81 (d), 7.55 (d) |
| 3-Hydroxyphenylacetateb | CH2 d, C2Hd, C4Hd, C5Hd, C6Hd | 3.48 (s), 6.81 (m), 6.80 (m), 7.26 (t), 6.86 (m) |
| 1,3-Dihydroxyacetoneb | CH2 e, CH2 e | 3.57 (s),4.41 (s) |
| 2-Hydroxybutyrateb | CHe, CH2 e, CH3 d | 3.99 (dd), 1.69 (m), 0.89 (t) |
| 2-Oxoisocaproateb | C3H2 d, C4Hd, CH3 d | 2.62 (d), 2.10 (m), 0.94 (d) |
| 3-Methyl-2-oxovalerateb | C3Hd, C4H2 d, C3CH3 d, C5H3 d | 2.94 (m), 1.46, 1.71 (m, m), 1.10 (d), 0.90 (t) |
| Acetamidea | CH3 e | 2.01 (s) |
| Glycolatea | CH2 e | 3.92 (s) |
| Tyrosineb | C2,6Hd, C3,5Hd, αCHd, βCHd | 7.20 (m), 6.91 (m), 3.95 (dd), 3.07, 3.20 (dd, dd) |
| Isobutyrateb | CH3 d, CHe | 1.05 (d), 2.38 (m) |
| N-Methylhydantoina | NCH3 d, CH2 d | 2.93(s), 4.09(s) |
| Phenylacetateb | CH2 d, C2,6Hd, C3,5Hd, C4Hd | 3.54 (s), 7.31 (m), 7.39 (m), 7.31 (m) |
| 3-Phenyllactateb | C2,6Hd, C3,5Hd, C4Hd, αCHd, βCH2 d | 7.32 (m), 7.38 (m), 7.31 (m), 4.27 (dd), 2.89, 3.11 (dd, dd) |
| 2-Hydroxyphenylacetateb | C3,5Hd,C4,6He, CH2 d | 7.19 (m), 6.91 (m), 3.54 (s) |
| Guanidoacetatea | CH2 e | 3.80 (s) |
| 2-Hydroxyvalerateb | C2He, C3H2 e, C4H2 e, C5H3 e | 4.06 (dd), 1.61, 1.69 (m, m), 1.35 (m), 0.89 (t) |
| N-Acetylornithineb | CH3 d, C2He, C3H2 e, C4H2 e, C5H2 e | 2.04 (s), 4.17 (m), 1.75, 1.84 (m, m), 1.69 (m), 3.01 (m) |
| Isovalerateb | CH3 e, CH2 e, CHe | 0.91 (d), 2.05 (d), 1.95 (m) |
| Uridineb | C5Hd,C6Hd,C7Hd, C8Hd, C9Hd | 5.91 (d), 7.88 (d), 5.93 (d), 4.36 (t), 4.24 (t) |
| Thymineb | CH3 d, CHd | 1.87 (s), 7.38 (s) |
| Homovanillateb | C2Hd, C4Hd, C5Hd, CH2 d, OCH3 d | 6.97 (d), 6.80 (dd), 6.88 (d), 3.36 (s), 3.87 (s) |
| Phenylalanineb | C2,6Hd, C3,5Hd, C4Hd, αCHd, βCH2 d | 7.34 (m), 7.43 (m), 7.38 (m), 4.00 (dd), 3.14, 3.28 (dd, dd) |
| 2'-Deoxyadenosineb | C1′He, C2′H2 e, C3′He, C4′He, C8Hd, C3Hd | 6.50 (t), 2.56, 2.85 (m, m), 4.66 (m), 4.18 (m), 8.33 (s), 8.24 (s) |
| 3-Phenylpropionateb | C2,6Hd, C3,5Hd, C4He, αCH2 d, βCH2 d | 7.32 (m), 7.37 (m), 7.27 (m), 2.49 (t), 2.88 (m) |
| Anserineb | C2He, C5Hd, αCHe, βCH2 e, NCH2 e, COCH2 e | 8.24 (s), 7.12 (s), 4.44 (m), 3.04, 3.20 (dd, dd), 2.72 (m), 3.20 (m) |
| Thymidineb | C5CH3 d, C6Hd, C1′Hd, C2′H2 d, C3′Hd, C4′Hd, C5′H2 e | 1.90 (d), 7.65 (m), 6.31 (t), 2.38 (dd), 4.48 (m), 4.03 (m), 3.78, 3.85 (dd, dd) |
| Tryptophanb | C2Hd, C6Hd, C7Hd, C8Hd, C9Hd, βCH2 d,αCHd | 7.34 (s), 7.74 (m), 7.20 (m), 7.29 (m), 7.55 (m), 3.32, 3.49 (dd, dd), 4.06 (dd) |
| Tyramineb | C2,6Hd, C3,5Hd, αCH2 d, βCH2 d | 7.23 (m), 6.92 (m), 2.93(t), 3.24 (t) |
s singlet, d doublet, t triplet, q quartet, dd doublet of doublets, m multiplet
aClearer in fractions than in the reference urine profile
bCould not be seen in the reference urine profile
cAlready clear in the reference urine profile
dPositive assignment
ePutative assignment