Table 3.

Assignments of serum metabolites.

Key	Metabolite	Moiety	δ1H (ppm) & multiplicity
1	LDL/VLDL	CH3, CH2CH2C=	0.88(m), 1.28(m)
2	Isoleucine	γCH3, δCH3	0.94(t), 1.01(d)
3	Leucine	αCH, δCH3, δCH3	0.91(d), 0.96(d), 3.72(t)
4	Valine	αCH3, βCH, γCH3	0.99(d), 1.04(d)
5	Ethanol	CH2, CH3	3.65(q), 1.18(t)
6	β-Hydroxybutyrate	γCH3	1.22(d)
7	Lipids (triglycerides and fatty acids)	CH3(CH2)n, (CH2)n, CH2*CH2CO, CH2-C=C CH2-C=O, CH-O-CO	1.22 (m), 1.29 (m), 1.58(m), 2.04(m) 2.24(m), 2.75(m)
8	Threonine	αCH, βCH, γCH3	1.32(d), 4.25(m), 3.58(d)
9	Lactate	αCH, βCH3	1.33(d), 4.11(q)
10	Alanine	αCH, βCH3	3.77(q), 1.48(d)
11	Lysine	αCH, βCH2, γCH2, δCH2	3.77(t), 1.89(m), 1.73(m)
12	Acetate	CH2-C=O	1.92(s)
13	Glycoprotein	CH3-C=O	2.05(s), 2.08(m), 2.15(s)
14	Glutamate	αCH, βCH2, γCH2	3.75(m), 2.08(m), 2.37(m)
15	Pyruvate	CH3	2.37(s)
16	Succinate	α, βCH2	2.41(s)
17	Glutamine	αCH, βCH2, γCH2	3.68(t), 2.15(m), 2.45(m)
18	Methylamine	CH3	2.54(s)
19	Dimethylamine	CH3	2.71(s)
20	Trimethylamine	CH3	2.92(s)
21	Albumin	Lysyl-CH2	3.02(s)
22	Creatine	N-CH3, CH2	3.04(s), 3.93(s)
23	Creatinine	CH3, CH2	3.05 (s), 4.05(s)
24	Choline	N-(CH3)3, αCH2, βCH2	3.20(s), 4.05(t), 3.51(t)
25	GPC	N-(CH3)3, OCH2, NCH2	3.22(s), 4.32(t), 3.51(t)
26	TMAO	CH3	3.26(s)
27	Taurine	N-CH2, S-CH2	3.27(t), 3.43(t)
28	Betaine	CH3, CH2	3.28(s), 3.90(s)
29	Proline	βCH2, γCH2, δCH2	2.02–2.33(m), 2.00(m), 3.35(t)
30	Acetoacetate	CH3, CH2	2.29(s), 3.49(s)
31	Glycine	CH2	3.56(s)
32	Ornithine	CH2, αCH	3.80(s), 3.79(t)
33	Myo-Inositol	5-CH, 4, 6-CH, 2-CH	3.30(t), 3.63(t), 4.06(t)
34	β-Glucose	2-CH, 1-CH	3.25(dd), 4.65(d)
35	α-Glucose	1-CH	5.24(d)
36	Unsaturated lipids	= C-CH2-C= ,-CH=CH-	5.19(m), 5.31(m)
37	Fumarate	CH	6.52(s)
38	Tyrosine	αCH, CH2	7.19(d), 6.89(d)
39	Phenylalanine	2, 6-CH, 3, 5-CH, 4-CH	7.33(m), 7.38(m), 7.42(m)
40	1-Methylhistidine	4-CH, 2-CH	7.05(s), 7.77(s)
41	3-Methylhistidine	4-CH, 2-CH	7.00(s), 7.60(s)
42	Formate	CH	8.45(s)

Note: GPC, Glycerophosphorylcholine; LDL, Low-density lipoprotein; VLDL, Very low-density lipoprotein; TMAO, Trimethylamine N-oxide.