Table 1.

Resonance assignments of metabolites in HRMAS NMR spectra of rat liver tissue. Metabolites in bold characters were quantified. Asterisks indicate the center of the integration range used for quantification. Total choline was quantified with the integration range from 3.20 to 3.25 ppm. GPC: Glycerophosphocholine, TMAO: Trimethylamine-N-oxide, s: singlet, d: doublet, dd: doublet of doublet, t: triplet, m: multiplet, ppm: part per million.

	Metabolite	Group	Multiplicity	1H chemical shift (ppm)	13C chemical shift (ppm)			Metabolite	Group	Multiplicity	1H chemical shift (ppm)	13C chemical shift (ppm)
1	Acetate	CH3	s	*1.92	25.99		20	Lactate	CH3	d	1.33	22.74
2	Alanine	ßCH3	d	*1.48	18.88				CH	q	*4.12	71.21
		αCH	q	3.78	53.23		21	Leucine	δCH3	t	0.96	23.56
3	Arginine	αCH2	m	1.71	26.95				γCH2	m	1.66	26.78
		ßCH2	m	1.92	29.89				ßCH2	m	1.71	42.53
		δCH2	t	3.23	43.21				αCH	m	3.73	56.06
4	Ascorbate	C4H	d	*4.52	81.02		22	Lysine	γCH2	m	1.47	24.3
5	Aspartate	ßCH2	d	2.71	39.17				δCH2	m	*1.71	29.29
		ßCH2	d	2.81	39.17				ßCH2	m	1.90	32.69
		αCH	dd	*3.87	54.93		23	Myo-inositol	C5H	t	3.24	76.86
6	Betaine	CH3	s	3.26	56				C1H,C3H	dd	3.54	74.23
		CH2	s	3.64	65.11				C4H,C6H	t	3.61	74.27
7	Choline	N+(CH3)3	s	3.21	56.64				C2H	t	4.05	74.89
		ßCH2	dd	3.52	70.00		24	Phosphocholine	N+(CH3)3	s	3.23	56.33
		CH2(OH)	ddd	4.06	58.38				NCH2	m	3.60	69.05
8	Creatine	CH3	s	*3.03	39.52				CH2	m	4.17	60.9
		CH2	s	3.93	61.06		25	Proline	ßCH2	m	2.34	31.76
9	Fatty Acids	CH3	t	*0.9	19.93				δCH2	dt	3.42	48.69
		(CH2)n	m	1.29	34.61				αCH	dd	4.1	64.39
		CH3-CH2-CH2	m	1,31	25,36		26	Scyllo-inositol	CH	s	*3.36	76.32
		CH=CH-CH2-CH2	m	2.05	24.84		27	Serine	αCH	dd	3.83	59.12
		CH=CH-CH2-	m	2.77	28.3				ßCH2	m	3.97	62.56
		CH=CH-CH2-	m	5.33	132.2		28	Taurine	CH2(NH3)	t	3.27	50.3
		CH=CH-	m	5.33	130.72				CH2(SO3)	t	3.41	38.77
		CH2-CH2-C=O	m	1.58	27.49		29	TMAO	N(CH3)3	s	3.27	62.19
10	α-glucose	C4H	m	3.40	72.23		30	Valine	γCH3	d	0.99	19.38
		CH	m	3.84	63.2				γ'CH3	d	*1.04	20.76
		C1H	d	5.23	94.72				ßCH	m	2.3	31.8
11	ß-glucose	C3H,C5H	m	3.46	78.59
		C6H	dd	3.89	63.42
		C1H	d	*4.65	98.7
12	Glutamate	ßCH2	m	2.05	29.89
		γCH2	m	*2.34	36.04
		αCH	dd	3.77	57
13	Glutamine	ßCH2	m	2.14	29.03
		γCH2	m	*2.44	33.53
		αCH	t	3.77	57.01
14	Glutathione	CH2(CONH)	m	2.55	33.97
		CH(NH2)	m	3.78	45.99
		CH(NH2)	q	4.57	58.6
		CH2(SH)	dd	*2.96	28.36
15	Glycerol	1,3CH2(OH)	m	3.56	65.07
		1,3CH2(OH)	m	3.66	65.11
16	Glycine	αCH2	s	3.56	44.12
17	Glycogen	C2H	dd	3.43	72.16
		C4H	q	3.58	74.38
		C5H	q	3.77	63.27
		C6H	d	3.85	63.27
		C1H(α1→4)	d	*5.43	102.26
18	GPC	N(CH3)3	s	3.23	56.61
		γCH2	m	3.61	63.36
		ßCH2	m	3.90	73.31
		αCH2(P)	m	4.32	62.07
19	Isoleucine	δCH3	t	0.94	14.05
		γCH3	d	1.00	17.04
		γCH2	m	1.51	27.19
		αCH	d	3.65	60.18