Table 2 Library matched metabolite peaks that most significantly differentiated LIFE (n = 52) and CON (n = 52) groups (VIP ≥ 1 and p < 0.05 for group fold differences ≥ │1.8│).

From: Untargeted metabolomics reveal signatures of a healthy lifestyle

Metabolite peak^a	Ontology level (OL)	Metabolite	VIP	p-value^b	Fold difference^c
0.63_148.0602m/z	OL_1	3-Methylaspartate	2.6	1.30E−09	− 2.5
	OL_1	Glutamic acid	2.6	1.30E−09	− 2.5
	OL_1	N-Acetylserine	2.6	1.30E−09	− 2.5
	OL_2a	N-Methyl-d-aspartic acid	2.6	1.30E−09	− 2.5
	OL_2a	O-Acetylserine	2.6	1.30E−09	− 2.5
12.14_330.2553n	OL_2b	Docosapentaenoic acid	2.4	2.55E−07	− 6.1
13.06_373.2733m/z	OL_1	α-Muricholic acid	2.4	2.61E−07	− 2.6
	OL_1	β-Muricholic acid	2.4	2.61E−07	− 2.6
	OL_2b	γ-Muricholic acid	2.4	2.61E−07	− 2.6
	OL_2b	7-Ketochenodeoxycholate	2.4	2.61E−07	− 2.6
	OL_2b	Allocholic acid	2.4	2.61E−07	− 2.6
	OL_2b	Cholic acid	2.4	2.61E−07	− 2.6
	OL_2b	Ursocholic acid	2.4	2.61E−07	− 2.6
1.01_129.0787n	OL_1	Pipecolic acid	2.2	2.14E−04	1.8
16.63_437.3015m/z	OL_2a	Diosgenin	2.1	2.09E−05	1.9
0.68_309.1050n	OL_2b	N-Acetylneuraminic acid	2.1	2.41E−06	− 2.0
17.26_568.4279n	OL_2a	Lutein	2.0	1.41E−05	2.9
11.74_430.2950m/z	OL_2b	Glycylcholic acid	2.0	2.35E−05	− 3.2
0.74_308.0903m/z	OL_1	Reduced glutathione	1.9	3.66E−05	2.3
13.46_243.2100m/z	OL_2b	γ-Linolenic acid	1.9	5.88E−05	5.9
11.22_347.2213m/z	OL_1	Cortexolone	1.9	4.56E−05	− 1.9
11.22_347.2213m/z	OL_1	Corticosterone	1.9	4.56E−05	− 1.9
9.98_288.1587m/z	OL_2b	Dihydromorphine	1.8	1.63E−04	− 4.1
4.31_134.0599m/z	OL_2a	Acetaminophen	1.7	1.70E−02	− 1.9
16.16_432.3234n	OL_2b	1,24,25-Trihydroxyvitamin D3	1.7	2.58E−03	− 1.8
4.70_144.0806m/z	OL_1	Tryptamine	1.7	7.73E−04	2.0
4.70_144.0806m/z	OL_2b	3-(2-Hydroxyethyl)indole	1.7	7.73E−04	2.0
15.68_430.3081n	OL_2b	7α-hydroxy-3-oxo-4-cholestenoic acid	1.7	8.45E−04	6.7
5.31_228.0625m/z	OL_2b	Indolelactic acid	1.6	1.78E−03	− 2.7
5.31_228.0625m/z	OL_2b	trans-Cinnamoylglycine	1.6	1.78E−03	− 2.7
10.85_180.1015m/z	OL_2a	Propham	1.6	1.15E−03	− 4.4
10.85_180.1015m/z	OL_2b	Salsolinol	1.6	1.15E−03	− 4.4
0.58_188.1520n	OL_1	N,N,N-Trimethyllysine	1.6	2.57E−04	− 1.9
0.58_188.1520n	OL_2b	Propamocarb free base	1.6	2.57E−04	− 1.9
1.48_190.0704m/z	OL_1	N-Acetylglutamate	1.6	5.15E−03	− 1.8
1.48_190.0704m/z	OL_2a	3-Dehydroshikimic acid	1.6	5.15E−03	− 1.8
4.83_268.1511m/z	OL_1	2-Methylbutyroylcarnitine	1.6	1.01E−02	− 1.8
	OL_1	Isovaleryl-l-carnitine	1.6	1.01E−02	− 1.8
	OL_1	Valeryl-l-carnitine	1.6	1.01E−02	− 1.8
7.79_206.0809m/z	OL_1	trans-Cinnamoylglycine	1.5	9.80E−04	2.5
7.79_206.0809m/z	OL_2a	Dioxacarb	1.5	9.80E−04	2.5
16.78_328.2392n	OL_2b	Docosahexaenoic acid	1.5	2.52E−03	2.1
7.79_148.0523n	OL_2b	trans-Cinnamic acid	1.5	1.93E−03	2.6
14.13_392.2921n	OL_2b	Sodium deoxycholate	1.5	1.20E−03	− 1.8
	OL_2b	Chenodeoxycholic acid	1.5	1.20E−03	− 1.8
	OL_2b	Murideoxycholic acid	1.5	1.20E−03	− 1.8
0.96_117.0428n	OL_1	N-Acetylglycine	1.5	5.17E−04	1.8
0.83_277.1025m/z	OL_2a	Pseudouridine	1.5	8.86E−04	− 1.8
1.01_82.0651m/z	OL_2a	5-Aminopentanoate	1.4	8.73E−03	2.0
	OL_2a	Betaine	1.4	8.73E−03	2.0
	OL_2a	Nicotine	1.4	8.73E−03	2.0
9.25_150.0677n	OL_1	Hydrocinnamic acid	1.4	7.82E−03	1.9
1.01_160.0602m/z	OL_2a	Glucosaminate	1.4	4.96E−03	2.6
1.01_160.0602m/z	OL_2a	1-Methylnicotinamide	1.4	4.96E−03	2.6
11.48_266.1382m/z	OL_2a	Monocyclohexyl phthalate	1.4	1.54E−03	− 2.5
5.82_170.0210m/z	OL_2a	trans-4-Hydroxy-l-proline	1.6	1.71E−03	− 1.8
1.53_248.1484m/z	OL_1	Hydroxybutyrylcarnitine	1.4	6.57E−03	− 2.4
1.53_248.1484m/z	OL_2b	Prometon	1.4	6.57E−03	− 2.4
11.37_334.2139n	OL_2b	Prostaglandin B2	1.4	5.06E−03	4.1
13.46_392.2921n	OL_1	Ursodeoxycholate	1.4	2.74E−03	− 2.3
	OL_1	Murideoxycholic acid	1.4	2.74E−03	− 2.3
	OL_2b	Deoxycholic acid	1.4	2.74E−03	− 2.3
	OL_2b	Chenodeoxycholic acid	1.4	2.74E−03	− 2.3
13.46_339.2677m/z	OL_2b	Dehydrolithocholic acid	1.4	2.92E−03	− 2.8
8.72_416.3156m/z	OL_2b	Glycolithocholic acid	1.4	3.62E−03	− 2.0
5.31_179.0581n	OL_1	Hippuric acid	1.4	5.55E−03	1.8
14.16_401.2658m/z	OL_1	Nordeoxycholic acid	1.3	6.63E−03	− 1.8
7.86_260.0887m/z	OL_2a	3-Hydroxycarbofuran	1.3	4.78E−03	− 2.1
0.74_365.1050m/z	OL_1	Lactose	1.3	6.49E−03	− 1.9
	OL_1	Sucrose	1.3	6.49E−03	− 1.9
	OL_1	Trehalose dihydrate	1.3	6.49E−03	− 1.9
	OL_2a	Palatinose	1.3	6.49E−03	− 1.9
17.15_316.2514m/z	OL_2a	Adrenic acid	1.3	9.31E−03	3.5
14.19_252.6229m/z	OL_2a	N-Acetyl leukotriene E4	1.3	3.34E−02	− 2.2
16.85_401.3408m/z	OL_1	7-Ketocholesterol	1.3	8.46E−03	− 2.2
16.85_401.3408m/z	OL_1	7α-Hydroxy-4-cholesten-3-one	1.3	8.46E−03	− 2.2
11.03_357.2032m/z	OL_2b	Prostaglandin B2	1.3	8.85E−03	2.3
0.74_216.1226m/z	OL_2a	Epinephrine	1.3	4.23E−02	1.9
7.00_219.0624m/z	OL_2b	3,4-Dimethoxyphenylacetic acid	1.2	1.66E−02	3.8
8.55_233.0778m/z	OL_1	3,4-Dimethoxyphenylpropanoic acid	1.2	1.85E−02	2.1
10.79_375.2138m/z	OL_2b	Prostaglandin E2	1.2	2.40E−02	2.1
2.45_160.0756m/z	OL_2b	Indoleacetaldehyde	1.2	2.87E−02	2.1
2.45_160.0756m/z	OL_1	Serotonin	1.2	2.87E−02	2.1
7.33_173.1048n	OL_1	Hexanoyl glycine	1.2	6.64E−03	2.8
7.33_173.1048n	OL_2b	N-Acetylleucine	1.2	6.64E−03	2.8
9.57_189.0784n	OL_2b	IndolE−3-propionic acid	1.2	1.14E−02	− 2.3
9.57_189.0784n	OL_2a	IndolE−3-methyl acetate	1.2	1.14E−02	− 2.3
15.73_433.3307m/z	OL_2a	Coprocholic acid	1.2	1.15E−02	− 2.2
8.55_151.0749m/z	OL_2a	(3,4-Dimethoxyphenyl)methanol	1.2	1.96E−02	2.0
	OL_2b	2-Phenylpropionate	1.2	1.96E−02	2.0
	OL_2b	3-Phenylpropanoic acid	1.2	1.96E−02	2.0
1.01_147.0649m/z	OL_2a	Fucose	1.2	2.52E−02	− 3.0
	OL_2a	Galactitol	1.2	2.52E−02	− 3.0
	OL_2a	Sorbitol	1.2	2.52E−02	− 3.0
2.45_160.0756m/z	OL_2a	Cotinine	1.2	2.87E−02	2.1
1.01_199.0211m/z	OL_1	Glucuronic acid-lactone	1.2	8.76E−03	− 3.1
1.01_199.0211m/z	OL_1	Ascorbic acid	1.2	8.76E−03	− 3.1
4.74_134.0598m/z	OL_2b	Norepinephrine	1.1	2.38E−02	− 2.3
12.17_331.1146m/z	OL_2b	Mono (5-carboxy-2-ethylpentyl) phthalate	1.1	1.58E−02	− 4.4
7.55_183.0647m/z	OL_2a	3,4-Dimethoxybenzoic acid	1.2	6.37E−02	1.9
	OL_2a	2,4-Dimethoxybenzoic acid	1.2	6.37E−02	1.9
	OL_2b	1,3-Dimethyluric acid	1.2	7.63E−02	− 1.8
5.56_146.0689n	OL_2b	Glutamine	1.1	1.12E−02	− 1.8
10.46_301.1314n	OL_2b	10-Hydroxymorphine	1.1	3.09E−02	− 2.0
	OL_2b	Fenoxycarb	1.1	3.09E−02	− 2.0
	OL_2b	Furalaxyl	1.1	3.09E−02	− 2.0
	OL_2b	Oxymorphone	1.1	3.09E−02	− 2.0
	OL_2b	MorphinE-N-oxide	1.1	3.09E−02	− 2.0
16.56_285.2204m/z	OL_1	13-cis-retinal	1.1	2.33E−02	2.7
16.56_285.2204m/z	OL_2b	Eicosapentaenoic acid	1.1	2.33E−02	2.7
0.74_189.1229m/z	OL_1	N-α-Acetyllysine	1.1	3.84E−02	− 1.9
13.72_495.3445m/z	OL_2a	2,6-di-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one	1.1	7.11E−02	4.4
9.79_183.0800m/z	OL_2b	9-Hydroxyfluorene	1.0	3.47E−02	− 2.2
5.31_175.0363m/z	OL_2a	4-hydroxyphenylacetic acid	1.0	3.44E−02	− 4.2
1.07_138.0524m/z	OL_2a	Proline	1.0	3.51E−02	− 3.7
5.56_491.1998m/z	OL_2a	Folinic acid	1.0	3.08E−02	− 2.0

The table is sorted by Variable Influence on Projection (VIP). See Supplementary Table S4 for additional important metabolite peaks with statistics.
^aMass spectrometry metabolomics platforms cannot always distinguish between isomers, and multiple peaks may match the same compound. Additionally, one peak may match multiple metabolites due to adduct formation or isobaric compounds. For the complete list of metabolites annotations or identifications of metabolite peaks see Supplementary Tables S1 and S2.
^bt-test with Satterthwaite correction for unequal variances.
^cPositive fold difference indicates that the mean value for the LIFE group was greater than for the CON group.

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Table 2 Library matched metabolite peaks that most significantly differentiated LIFE (n = 52) and CON (n = 52) groups (VIP ≥ 1 and p < 0.05 for group fold differences ≥ │1.8│).

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