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Table 3 List of 46 metabolites in combined analysis of targeted MS/MS and GC-MS spectra of colorectal cancer vs. healthy controls. VIP and multivariate correlation coefficients are provided (PC: Phosphatidylcholine, Lyso-PC: lysophosphatidylcholine, ae: acyl-alkyl, aa: diacyl, SM: sphingomyelin)

From: A quantitative multimodal metabolomic assay for colorectal cancer

Metabolite VIP Centered and scaled coefficient
Serine 0.65 1.81
Methionine 0.63 1.54
Phosphatidylcholine acly-alkyl C40:3 0.90 1.43
Phosphatidylcholine acly-alkyl C38:1 0.88 1.27
Phosphatidylcholine acly-alkyl C44:3 0.80 1.08
Propenoylcarnitine 0.68 1.04
Phosphatidylcholine acly-alkyl C40:5 0.74 0.84
Phosphatidylcholine diacyl C24:0 0.76 0.83
lysoPhosphatidylcholine acyl C28:0 0.71 0.71
Hydroxyhexadecenoyl-L-carnitine 0.59 0.66
Hexadecanoylcarnitine 0.63 0.63
Octadecadienylcarnitine 0.67 0.60
Phosphatidylcholine acly-alkyl C40:4 0.83 0.57
Phosphatidylcholine diacyl C40:3 0.80 0.50
Phosphatidylcholine diacyl C40:2 0.83 0.47
Phosphatidylcholine acly-alkyl C38:3 0.82 0.47
lysoPhosphatidylcholine acyl C26:1 0.75 0.36
Phosphatidylcholine diacyl C42:5 0.63 0.33
Phosphatidylcholine acly-alkyl C42:1 0.78 0.30
Phosphatidylcholine diacyl C26:0 0.59 0.26
Phosphatidylcholine diacyl C42:4 0.84 0.21
Phosphatidylcholine acly-alkyl C38:6 0.64 0.15
Phosphatidylcholine acly-alkyl C38:2 0.79 0.15
Ethylene glycol, di-TMS 4.85 0.08
lysoPhosphatidylcholine acyl C6:0 0.64 0.06
Propionylcarnitine 0.61 −0.01
lysoPhosphatidylcholine acyl C26:0 0.68 −0.03
Phosphatidylcholine acly-alkyl C40:2 0.71 −0.05
Octadecenoylcarnitine 0.74 −0.06
Phosphatidylcholine acly-alkyl C42:2 0.66 −0.12
Phosphatidylcholine diacyl C40:1 0.69 −0.30
lysoPhosphatidylcholine acyl C24:0 0.73 −0.34
Phosphatidylcholine acly-alkyl C40:1 0.61 −0.46
Phosphatidylcholine acly-alkyl C42:5 0.60 −0.49
Phosphatidylcholine acly-alkyl C36:5 0.64 −0.56
Hydroxypropionylcarnitine 0.66 −0.62
Phosphatidylcholine acly-alkyl C42:4 0.67 −0.63
Valine 0.61 −0.64
Sphingomyeline C22:3 0.60 −0.80
Phosphatidylcholine diacyl C42:2 0.72 −0.89
Phosphatidylcholine acly-alkyl C36:1 0.67 −0.92
Glutamine 0.75 −0.96
Phosphatidylcholine acly-alkyl C42:3 0.63 −0.97
Tryptophan 0.63 −1.00
Phosphatidylcholine acyl-alkyl C 30:2 0.71 −1.12
Hexadecenoyl-L-carnitine 0.68 −1.71