. 2022 Jun 15;12(6):550. doi: 10.3390/metabo12060550

Table 1.

Significant metabolites obtained by Welch’s two-sample t-test followed by FDR (q-values ≤ 0.05), and fold-change heatmap, which indicates the ratio of the mean scaled intensity for each metabolite for the comparisons AA vs. Control (C), CRC vs. C, AA + CRC vs. C, CRC vs. AA, and C + AA vs. CRC. Red cells indicate that the mean values are significantly higher (upregulated) and green cells indicate the mean values are significantly lower (downregulated). MSI indicates the identification confidence level and C is the abbreviation of control group.

Pathway	Biochemical Name	AA vs. C		CRC vs. C		AA + CRC vs. C		CRC vs. AA		C + AA vs. CRC		MSI
Pathway	Biochemical Name	Fold Change	q-Value	Fold Change	q-Value	Fold Change	q-Value	Fold Change	q-Value	Fold Change	q-Value
AMINO ACID
Histidine Metabolism	formiminoglutamate	0.92	0.709	2.02	0.0817	1.47	0.5331	2.21	0.0089	2.11	0.0064	1
PEPTIDE
Polypeptide	val-val-ala	0.51	0.731	2.02	0.0705	1.27	0.4626	3.96	0.0076	2.68	0.0064	1
Polypeptide	STVLT	0.46	0.8245	11.83	0.0065	6.14	0.241	25.98	0.0019	16.26	0.0022	1
LIPID
Fatty Acid, Dicarboxylate	3-carboxy-4-methyl-5-propyl-2-furanpropanoate	1.3	0.7987	2.78	0.0339	2.04	0.2488	2.13	0.1472	2.42	0.0233	1
Fatty Acid Metabolism	eicosenoylcarnitine (C20:1)	0.73	0.6723	0.41	0.0063	0.57	0.241	0.57	0.7251	0.48	0.0274	2
Diacylglycerol	oleoyl-arachidonoyl-glycerol (18:1/20:4) [2] (DAG 38:5)	0.75	0.8245	4.11	0.0065	2.43	0.241	5.5	0.0017	4.7	0.0015	2
Ceramide	ceramide (d18:2/24:1, d18:1/24:2)	0.65	0.7016	1.92	0.0771	1.28	0.5331	2.94	0.0004	2.32	0.001	2
LacCer	lactosyl-N-palmitoyl-sphingosine (d18:1/16:0) (LacCer 34:1)	0.53	0.731	3.06	0.0631	1.8	0.4776	5.78	0.0013	4,00	0.0016	1
LacCer	lactosyl-N-nervonoyl-sphingosine (d18:1/24:1) (LacCer 42:3)	0.42	0.6788	3.13	0.1213	1.78	0.5463	7.39	0.0016	4.4	0.0041	2
Sphingomyelin (SM)	palmitoyl sphingomyelin (d18:1/16:0) (SM 34:1)	0.59	0.7225	2.3	0.0309	1.45	0.4556	3.89	0.001	2.9	0.001	1
	behenoyl sphingomyelin (d18:1/22:0) (SM 40:1)	0.56	0.6788	2.04	0.1068	1.3	0.5332	3.64	0.0021	2.61	0.005	2
	SM (d17:1/16:0, d18:1/15:0, d16:1/17:0)	0.52	0.6965	1.89	0.1643	1.2	0.5332	3.67	0.008	2.49	0.0233	2
	SM (d18:2/16:0, d18:1/16:1) (SM 34:2)	0.64	0.7359	5.16	0.0017	2.9	0.241	8.01	0.0001	6.28	0.0002	2
	SM (d18:1/20:0, d16:1/22:0) (SM 38:1)	0.45	0.7339	1.63	0.0779	1.04	0.461	3.61	0.0033	2.25	0.0064	2
	SM (d18:1/24:1, d18:2/24:0) (SM 42:2)	0.5	0.7186	4.1	0.0039	2.3	0.3232	8.19	0.00007	5.46	0.00008	2
	SM (d18:2/24:1, d18:1/24:2) (SM 42:3)	0.59	0.7359	6.55	0.0017	3.57	0.241	11.19	0.0001	8.26	0.0002	2
Secondary Bile Acid Metabolism	glycolithocholate sulfate	2.05	0.731	0.28	0.1213	1.17	0.5439	0.14	0.0332	0.19	0.0071	2
Secondary Bile Acid Metabolism	glycocholenate sulfate	0.4	0.8598	0.1	0.1643	0.25	0.472	0.24	0.2052	0.14	0.0398	2
NUCLEOTIDE
Pyrimidine Metabolism	cytidine	0.93	0.7359	0.46	0.0417	0.7	0.2488	0.5	0.3399	0.48	0.0398	1
COFACTOR AND VITAMINS
Hemoglobin and Porphyrin Metabolism	heme	0.33	0.7604	8.44	0.0088	4.38	0.2885	25.62	0.0008	12.69	0.0011	1
	bilirubin (Z,Z)	0.52	0.7484	0.16	0.0813	0.34	0.3114	0.31	0.3557	0.21	0.0457	1
	bilirubin (E,E)	0.77	0.7849	0.19	0.1589	0.48	0.5331	0.25	0.0497	0.21	0.0105	2
XENOBIOTICS
Xanthine Metabolism	3,7-dimethylurate	1.18	0.8245	0.42	0.125	0.8	0.461	0.36	0.1135	0.39	0.0398	1
PARTIALLY CHARACTERIZED MOLECULES (PCM)
PCM	bilirubin degradation product, C16H18N2O5 (2)	0.91	0.7329	0.31	0.0219	0.61	0.2488	0.34	0.2451	0.32	0.0064	3
UN NAMED
N/A	X-11787	1.28	0.8318	3.57	0.0065	2.43	0.241	2.78	0.0127	3.13	0.0027	4