metabolite_name	CCMB01S	CCMB02S	CCMB03S	CCMB04S	CCMB05S	CCMB06S	CCMB07S	CCMB08S	CCMB09S	CCMB10S	CCMB11S	CCMB12S	CCMB13S	CCMB14S	CCMB15S	CCMB16S	CCMB17S	CCMB18S	CCMB19S	CCMB20S	CCMB01WB	CCMB02WB	CCMB03WB	CCMB04WB	CCMB05WB	CCMB06WB	CCMB07WB	CCMB08WB	CCMB09WB	CCMB10WB	CCMB11WB	CCMB12WB	CCMB13WB	CCMB14WB	CCMB15WB	CCMB16WB	CCMB17WB	CCMB18WB	CCMB19WB	CCMB20WB
2-Hydroxybutyrate	37.8	25	\N	22.8	12.1	17.8	11.7	17.9	26.7	16.7	18.5	23.1	18.4	25	29.9	17.3	20.7	87	11	10.6	25.5	9	10.8	5.9	3.8	7.2	9.3	15.3	21.8	11.1	9.2	29.2	15.8	12.4	24.4	6.3	23.6	64.6	4.7	5.2
2-Oxoisocaproate	12	8.5	\N	10.2	10.8	8.1	8.1	8.1	11.2	10.4	10	11.5	7.2	8.5	16.8	10.8	9	24	10.3	10.8	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
3-Hydroxybutyrate	254.2	31.5	\N	44.5	15.5	21.4	14.7	35.6	54.5	16.1	22.4	54.2	27.9	31.5	22.5	72.9	24.9	145.8	31.7	121.8	264.3	18.2	24.3	19.3	15.1	11.3	14.6	24.7	71.4	19.3	19.7	57	29.4	19.7	31.3	44	37.6	126.7	23.8	68.1
3-Hydroxyisobutyrate	12.8	10.5	\N	8.7	10.6	6.3	7.8	6.1	7.4	8.1	4.2	13	4.2	10.5	11.6	11.2	8	28.7	3.8	10.9	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
3-Methyl-2-oxovalerate	10.9	11.6	\N	11.2	11.2	11.6	10.2	10.2	11.7	10.5	8.4	8.5	8.2	11.6	16	10	11.9	22.6	10.5	12.1	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Acetate	66.3	108.8	\N	129.6	61.5	85.7	45.1	53.6	68.9	59.5	82.7	75.2	59.8	108.8	101.1	72	57.2	998.5	90.7	108.8	41.8	46.7	43.4	33.9	30	30.7	34	34.9	101.2	41.6	43.8	43.1	37.6	66.9	85.2	55.3	60.8	685.2	51	44.6
Acetoacetate	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	23.8	5	5.4	4	3.8	5.9	5.5	6.9	11.6	7.4	7.3	3.5	4.9	10	11	8.2	10.3	5.4	6.7	16.2
Adenosine	5	9.5	\N	10.1	3	5.4	6.2	3.8	5.1	8.8	5.2	10	3.6	9.5	9.2	23.7	4.9	16.4	6	19.1	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
ADP	85.2	68.5	\N	99.4	70.9	72.5	68.5	60.8	67.5	85.2	75.9	60.7	68.8	68.5	93.8	81.9	84.9	110.2	91.2	111.6	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Alanine	167.9	255.6	\N	325.9	234	271.1	229.3	291.7	223.2	254.9	207.2	255.8	217.8	255.6	444.9	336.3	289.6	377.7	275.1	445.5	142.1	225.6	207.7	194	209.1	172	207.2	183.5	216.9	254.6	152.4	244.1	144.3	224	390.3	139.6	281.2	323.6	154.7	238.7
AMP	53	32.4	\N	45.6	25.8	26.8	27.3	26.3	28.9	58.4	70.4	36.4	77.2	32.4	75.6	81.5	44.3	96.9	96.1	123.9	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Arginine	46	69.8	\N	68.4	51.9	59.1	60.6	59.7	54	32	27	40.5	54.1	69.8	62.2	67.2	49.3	22.6	36.8	18.5	41	68.9	40	56.9	26.3	32.7	26	44.4	88.6	55.5	39.4	57.4	60.1	64.9	83.9	69.1	88.1	66.5	43.3	49.4
Asparagine	24.7	81.1	\N	92.1	62.4	109.1	79.1	68	65.7	69.7	80.2	71.5	67.3	81.1	78.7	63	84.3	121.8	73.2	93.4	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Aspartate	23.8	86.7	\N	107.5	66.4	117.5	45.2	42.3	25.6	69	109.7	31.5	85.8	86.7	34.4	15.9	90.2	134.7	60	157.5	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
ATP	184.3	310.9	\N	297.3	295.2	417.9	212.7	408.8	271.8	249.8	209.3	222.5	181.6	310.9	222.9	280.5	249.5	242	147	146.5	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Betaine	9.8	45	\N	32.1	39.2	42.4	19	41.5	18	45.5	29.7	103.6	28.8	45	14.7	25.1	41	39.5	59.2	17.4	15.2	16.2	17.6	14.9	25	20.2	6.3	24.8	21.2	16.6	25.6	31	12.6	22.3	40.2	26.5	23.9	16.1	24.9	18.1
Carnitine	19.9	21.5	\N	19.5	30.1	19.9	13	18.9	20.9	19.2	10.2	18.8	16	21.5	30.1	24.3	23.1	21.9	22.7	21.4	15.7	19.2	19.3	10.6	18.4	15.3	11.2	14.6	22.6	20.8	13.8	17.5	19.2	25.4	30.1	20	27.4	12.4	14.8	16.1
Choline	8.1	13.9	\N	15	11	28.7	9.2	13.6	9.5	11.7	9.9	15.2	6	13.9	14.8	20.2	12.4	14.5	13	14.8	3.9	5.9	6.7	4	3.1	4.8	2.1	4.3	7.7	5.3	5.1	6.3	3.8	9.1	9.9	8.7	8.7	4.6	6.1	5.1
Citrate	38.4	21.6	\N	47.3	30.1	31.2	26.1	44.9	31.8	26.8	33	20.1	22.7	21.6	22.7	29.9	34.6	35.8	25.6	64.5	29.1	23	16.7	25	24.2	32.3	21.3	25.9	32	31.8	23.8	35.9	27	36.2	30.8	30.7	26.4	38.5	47.4	80.8
Creatine	190.4	176.7	\N	216.3	49.9	155.4	143.9	120.3	159.9	82.6	116.6	212.1	164	176.7	167.2	188.8	95.6	221.1	194.5	248.6	24.4	19.3	27.9	9.8	7.8	28.1	19.2	13.3	23.8	11	21.1	57.9	33.2	18.1	22.9	19.1	14.7	47.5	10.4	16.1
Creatine phosphate	8.2	13.2	\N	27.7	15.6	21.4	16.2	19.1	10.3	9.1	11.4	23.5	19.8	13.2	22.6	35.9	24.8	35.5	23.4	21.7	13.1	6.1	3.5	13.3	12.5	6	8.2	7.8	11.2	15.8	10.7	20.3	12.5	11.5	19	14.2	13.2	13.9	10.3	8.2
Creatinine	30.1	33.9	\N	51.8	38.8	18.7	23.4	26.5	41	24.8	29.1	15.1	31.6	33.9	29.6	32	24.3	28.4	34.6	25.3	20.3	32.1	39.2	35.3	33.7	26.5	26.5	21.6	47.6	27.2	14	24.1	22.4	29.7	32.3	21.8	35	42.2	32.5	24.5
Ethanol	26.1	18.1	\N	32.9	22.7	34.3	17.8	54.9	17	34.1	29.7	23.1	51.8	18.1	20.1	48.1	71.1	50	24.6	37	37.5	25.9	100.6	54.2	21.8	77.3	18.5	25.7	52.5	33.3	55	74.3	17.9	29.9	41	46.8	28.9	29.9	165.6	92.1
Formate	26.7	45.7	\N	57.5	31.5	55.3	25.8	22.9	31.9	23.3	36.9	30.5	21.3	45.7	47.5	22.9	34.3	22.6	33.9	41.8	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Glucose	1978.1	2341.3	\N	2839.5	2219.6	2147.2	1977.8	3020.9	2209.3	1837	1887.3	2103.3	2224.2	2341.3	3313.6	3416.2	2498	2683.9	2492.2	3015	1980.6	2169	2502.4	1709.7	2039.4	1766.8	2100.4	2253	2438.2	2121.1	1634.8	2369.3	1877.6	2247.6	3471.9	2127.3	2699.2	2277.1	1725	1855.6
Glutamate	65.8	157.8	\N	153.6	106.8	132.9	128.4	149.7	133.6	153	136.6	121.6	126.7	157.8	174.4	253	158.2	166.7	145.6	194.5	43.1	67.9	67	27.2	48.3	22	40.3	33.4	33.9	59.3	30.6	52.3	42.4	77.4	105.5	29	67	100.3	42.5	47.2
Glutamine	230.3	309.6	\N	319.7	302.5	351.3	255.1	304.3	309.4	229.8	240.4	181.4	199.7	309.6	258.3	472.8	264.6	322.4	356.8	457.9	219.6	247.9	266.5	212	246.7	239.6	244.4	201.3	317.9	280.3	213.4	245.2	245	294.7	306.2	290.6	310.6	342.8	274.8	284.6
Glutathione	250	460.1	\N	497.6	406.2	437.1	317.4	376.1	259.3	289	273.8	240.1	283.5	460.1	246.6	471.7	324.9	315.1	381.3	446.5	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Glycerol	43.9	60.2	\N	70.8	38.7	57.8	50.8	66	37.8	40.5	39.3	45.8	40.4	60.2	47.4	46.6	57.5	41.7	13.2	89.5	481.3	140.9	146.1	103.2	26.1	35.7	47	45.9	627.7	60.3	49.6	347.4	58.2	48.7	414	172	130.1	34.2	68.4	203.2
Glycine	234.9	287.1	\N	290.8	221.5	320.2	159.2	281.2	199.8	184.8	254.7	145.3	204.9	287.1	230.1	495.4	246.9	271.6	381.8	497	120.1	232.1	161.6	116.9	149.1	121.9	84.7	140.3	128.6	293	154.3	62.1	90.7	116	147.3	172.3	138.5	156.1	128.5	163.7
Histidine	32.3	54.7	\N	64.7	50.4	63	58.5	55.7	47	54.2	38.6	57.9	58.8	54.7	63.5	55.6	55.4	72.7	60.7	66.7	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
IMP	12.8	23.5	\N	30.4	15	40.5	8.2	30.1	15.1	29.4	89.6	36.7	37.1	23.5	99	28.9	29.7	107.3	54.7	30.7	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Isoleucine	50.9	38.1	\N	45.4	35.6	39	27.7	36.1	26.4	37.8	40.9	39	37.7	38.1	60.9	55.1	42.6	131.1	39.7	46.4	39.3	33.5	29.8	21.7	20	24.4	20.8	17.2	23	26.5	18.3	34.8	21.1	36.5	34.4	13.6	34	94.8	21.5	24.4
Lactate	858.5	3021.9	\N	1711.1	705.4	1096	588.3	2178.4	739.2	1849.9	1087.9	680	1253.4	3021.9	1295.2	1032.3	1648.1	1350.8	1018.5	1142	1052.4	1005.4	2684	1067.7	684.4	657.1	722.6	1533.8	922.6	1982.6	762.3	664.1	941.8	1216.8	1724.1	591.6	1692.8	1331.3	812.6	761.8
Leucine	81.8	75.3	\N	77.8	77.3	85.2	56.6	74.1	59	74.8	70.4	84.7	52.9	75.3	118.5	90.4	78.6	210.9	92.5	79.8	49.2	40	39.5	29.6	37.9	29.5	30	34.2	32.6	47.1	29	40.6	32.4	47.7	62.6	23.5	52.2	110.7	37.8	35.9
Lysine	67.9	85.5	\N	104.2	107.4	115	75.3	89.6	76.1	71.9	90.4	87.7	60.9	85.5	107.6	135.8	83	189.3	110	121.7	64.1	78.2	106.6	67.2	91.9	88.5	80.9	70.8	89.2	70.5	72	104.1	98.9	98.9	123.7	89.3	112.9	164.7	100.6	59.3
Malonate	12.8	17.4	\N	24.1	15.9	21.8	15.3	7.9	20.1	16.1	17.8	13.6	11.1	17.4	9.6	22.5	16.2	25.1	51.1	21.3	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Methionine	18.4	24.6	\N	28.3	27.2	27.1	21	24.3	20.6	20	22.8	21.6	16.5	24.6	22.1	29.3	26.6	57.2	20	26.2	12.2	19.6	17.1	17.5	23.1	18.4	11.2	14.1	23	13.1	14.2	20.8	14.8	25.4	8.9	13.9	23.4	44.1	9.9	10.1
O-Acetylcarnitine	8.5	10.9	\N	8.1	7.2	10.9	4.8	11.5	8.8	6.2	6.4	7.1	7.8	10.9	11.7	14.7	7.9	14.8	13.1	12.3	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Ornithine	66.4	45.8	\N	50.3	81.9	77.4	38.4	57.2	55.3	44	67.6	50.4	45.5	45.8	64.5	66.1	58.8	128.6	59.4	133.1	60.8	33.4	48.5	27	20.3	41.8	11	19.7	20.4	27.3	24.9	20.2	22.1	38.9	40.4	26.2	38.9	38.5	34.3	54.1
Phenylalanine	32.1	48.6	\N	54.9	51.4	50.5	39.7	41.9	50.4	33.8	39.1	35.9	36.3	48.6	45.4	18.7	42.7	59	45.1	39.7	24.7	38.6	43.3	25.8	33.1	30	31.2	24.8	40.1	28.6	35.3	45.2	26.7	34.3	39.9	22.4	41.3	48.4	23.7	26.9
Proline	99.5	133	\N	141.4	132.7	131.5	72.7	166.8	104.4	95.5	80.3	63.5	81.9	133	137.2	75.4	103.1	294.9	121	195.2	50.2	66	90.8	55.1	49.2	59.9	43.8	52.9	39.9	88.6	33.6	47.6	54.5	72	111.2	34.1	69.7	125.5	73.5	85.9
Propylene glycol	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	9.7	15.3	15.7	24.1	27.8	19	17.7	10.5	11.8	16.4	22.4	37.6	18.4	22.5	28.5	20.2	27.1	69.3	37.4	26.9
Pyruvate	6.8	9.9	\N	9	1.5	6.5	3.3	3.9	2.2	35	31.1	23.4	38.3	9.9	55	36.1	25.5	41.6	27.6	47	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Sarcosine	2	2.9	\N	3	2.2	2.1	1.9	1.6	2.7	2.5	2	1.7	1.8	2.9	2	3.1	2.1	15.6	1.2	2.4	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Serine	85.7	113.7	\N	152.2	135.9	151.7	85.9	151.7	79.7	77.7	72.1	131.8	72.8	113.7	104.3	157	115.3	130.7	146.8	161.7	92.1	108.1	65.3	60.4	72.8	62.4	49.9	34.2	129.9	74.1	59	49.3	50.2	80	62.5	103.8	88.6	85.9	37.2	79.6
Succinate	4.9	8.3	\N	9.6	5.7	8.7	5.8	7.2	4.7	7.1	7	1.7	7.1	8.3	7.1	10.5	6	5.5	5.9	6.5	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Taurine	86.9	171.5	\N	144.2	154.9	220.9	145.1	193.8	150.6	143.3	169.2	170.1	200.1	171.5	161.8	271.4	169.3	211	146.3	243.6	79.7	80	107.2	90.6	70.1	78.7	65.8	64.3	139.3	51.7	85.4	70.6	68.7	136.5	131.3	137.3	143.6	106.3	73.7	70
Threonine	65.2	103.5	\N	116.9	85.9	129.5	54.1	89	75.8	63.3	40	39	68.5	103.5	46.6	80.6	71.1	187.9	59.2	134.6	60.7	123.9	91.7	98.4	133.7	133.3	76.5	72.3	144.2	80.2	79.9	68.2	95.3	91.3	97	108	112.8	203.9	97.6	55.3
Trimethylamine N-oxide	28	27.7	\N	33.6	33.3	34.6	11	50.6	20.3	22.7	38	40.3	20.9	27.7	51.8	41.1	33	33.2	54.2	39.1	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N
Tryptophan	26.4	24.1	\N	36.8	24.9	27.5	28.1	21.4	30	18.6	19.4	16.4	25.2	24.1	40.8	31.4	32.8	65.5	29.8	26.5	18.5	26.2	26.3	17	30.5	16.5	21.6	20.7	20.8	24.1	23.8	17.6	31.4	26.6	47.8	17.9	44.1	65	15.5	11.4
Tyrosine	26.8	45.3	\N	53.5	53.2	55.2	35.8	45.6	38.1	47.3	40.8	38.1	37.1	45.3	60	51.7	39.7	107.6	42.6	45.4	24	43	38.7	26.7	37	37.8	32.6	26.6	50.3	35.1	26.5	45.5	26.5	38	65.6	35.4	41.4	87.9	23.7	27.7
Valine	122.6	143.4	\N	148.6	122.2	132.8	87.6	129.3	85.9	114.3	111.3	155.9	111.7	143.4	167	150	133.3	275.8	141.5	126.5	121.2	122.8	129.1	92.9	109.4	93.5	79.5	85.1	97.3	103.1	84	148.4	91.2	118.6	172.1	85.8	137.1	212.4	85.6	61.8

metabolite_name	KEGG ID
2-Hydroxybutyrate	C05984
2-Oxoisocaproate	C00233
3-Hydroxybutyrate	C01089
3-Hydroxyisobutyrate	C06001
3-Methyl-2-oxovalerate	C03465
Acetate	C00033
Acetoacetate	C00164
Adenosine	C00212
ADP	C00008
Alanine	C00041
AMP	C00020
Arginine	C00062
Asparagine	C00152
Aspartate	C00049
ATP	C00002
Betaine	C00719
Carnitine	C00318
Choline	C00114
Citrate	C00158
Creatine	C00300
Creatine phosphate	C02305
Creatinine	C00791
Ethanol	C00469
Formate	C00058
Glucose	C00031
Glutamate	C00217
Glutamine	C00064
Glutathione	C00051
Glycerol	C00116
Glycine	C00037
Histidine	C00135
IMP	C00130
Isoleucine	C00407
Lactate	C00186
Leucine	C00123
Lysine	C00047
Malonate	C00383
Methionine	C00073
O-Acetylcarnitine	C02571
Ornithine	C00077
Phenylalanine	C00079
Proline	C00148
Propylene glycol	C00583
Pyruvate	C00022
Sarcosine	C00213
Serine	C00065
Succinate	C00042
Taurine	C00245
Threonine	C00188
Trimethylamine N-oxide	C01104
Tryptophan	C00078
Tyrosine	C00082
Valine	C00183