Metabolomic Characterization of Ovarian Epithelial Carcinomas by HRMAS-NMR Spectroscopy

Table 1

¹H resonance assignments of the metabolites present in cancerous and healthy human ovarian tissues.

†	Metabolites	Group	^1H chemical shift (ppm)	^13C chemical shift
1	Isoleucine	δCH3	0.94	13.90
		γCH3	1.01	17.29
		γCH2	1.51	27.30
		αCH	3.65	62.34
2	Leucine	δCH3	0.96	23.50
		δ ′CH3	0.90	25.10
		γCH	1.71	—
		βCH2	1.71	42.51
		αCH	3.74	56.05
3	Valine	γCH3	0.99	19.26
		γ ′CH3	1.05	20.70
		βCH	2.31	31.99
4	Ethanol	CH3	1.18	19.55
		CH2OH	3.66	60.11
5	Fatty acids (a)	(2)CH2	1.29	34.50
		(1)CH2	1.30	25.47
6	Fatty acids (b)	(2)CH2	2.02	27.22
		CH2	2.81	28.14
		(1)CH	5.32	130.55
		(2)CH	5.33	132.36
7	Fatty acids (a) (b)	(n)CH2	1.29	32.36
8	Fatty acids (c)	(2)CH2	1.56	27.20
9	Lactate	CH2	1.33	22.70
		CH	4.12	71.17
10	Lysine	γCH2	1.44	24.66
		δCH2	1.71	29.16
		βCH2	1.91	32.61
		εCH2	3.01	41.92
11	Alanine	βCH2	1.48	18.89
		αCH	3.78	53.27
12	Glutamate	βCH2	2.07	29.77
		γCH2	2.35	36.00
		αCH	3.77	57.15
13	Methionine	εCH2	2.11	16.77
14	Glutamine	βCH2	2.14	—
		γCH2	2.45	33.51
		αCH2	3.77	—
15	Aspartic acid	βCH2 (u)	2.70	39.17
		βCH2 (d)	2.80	39.17
		αCH	3.90	54.93
16	Choline	−N^+-(CH3)3	3.21	—
		βCH2	3.52	69.96
		αCH	4.07	58.36
17	Phosphorylcholine	−N^+-(CH3)3	3.23	56.58
		βCH2	3.62	68.89
		αCH	4.19	60.92
18	Glycerophosphocholine	−CH2-NH2^+	3.24	—
		αCH2	4.33	62.03
		βCH2	3.69	68.62
		CH2-HPO2 (d)	3.88	69.37
		CH2OH	3.93	73.43
		CH2-HPO2 (u)	3.95	69.37
19	Arginine	γCH2	1.72	26.67
		βCH2	1.92	30.26
		δCH2	3.23	43.27
20	Taurine	−CH2-NH2^+	3.26	50.22
		−CH2-SO3^−	3.42	38.17
21	Proline	δCH2 (u)	3.33	48.78
		δCH2 (d)	3.41	48.78
		αCH	4.10	64.39
22	scyllo-Inositol	all Hs	3.34	76.37
23	myo-Inositol	C5H	3.27	77.11
		C1H, C3H	3.53	73.84
		C4H, C6H	3.61	75.06
		C2H	4.06	74.93
24	Glycine	αCH	3.56	44.17
25	Threonine	αCH	3.59	63.23
		βCH	4.26	68.81
26	Glycerol	1,3 CH2OH(u)	3.58	65.06
		1,3 CH2OH(d)	3.65	65.06
		−CH(OH)-	3.78	74.85
27	β-Glucose	C4H	3.41	72.44
		C3H, C5H	3.47	78.60
		C6H(u)	3.73	63.50
		C6H(d)	3.90	63.50
		C1H	4.65	—
28	α-Glucose	C1H	5.23	—
29	Serine	αCH	3.84	59.12
		βCH	3.99	63.09
30	Creatine	CH3	3.03	39.66
		CH2	3.94	56.44
31	Asparagine	αCH	4.00	54.15
32	Ascorbic acid	CH2OH	4.02	72.12
		C4H	4.52	80.96
33	Succinic acid	(α,β,CH2)	2.41	—
34	Glutathione	CH2-CONH	2.55	33.98
		CH2-SH	2.96	28.40
		CH-NH2	3.78	46.07
		CH-NH	4.58	58.40
35	Acetate	CH2	1.93	26.00
36	3-hydroxybutyrate	CH2	1.20	24.29
		βCH2(u)	2.29	49.11
		βCH2(d)	2.39	49.11
		CHOH	4.15	—
37	N Acetyl -Lysine	βCH2(u)	1.69	—
		βCH2(d)	1.80	—
		CH2	2.04	24.80
		εCH2	3.00	—
		αCH	4.15	—
38	N Acetyl Aspartate	CH2	2.02	24.65
		αCH	4.39	55.97