Data-driven identification of plasma metabolite clusters and metabolites of interest for potential detection of early-stage non-small cell lung cancer cases versus cancer-free controls

Kim, Julian O.; Balshaw, Robert; Trevena, Connel; Banerji, Shantanu; Murphy, Leigh; Dawe, David; Tan, Lawrence; Srinathan, Sadeesh; Buduhan, Gordon; Kidane, Biniam; Qing, Gefei; Domaratzki, Michael; Aliani, Michel

doi:10.1186/s40170-022-00294-9

Cancer & Metabolism

Table 2 Summary of cluster analysis representative metabolites

From: Data-driven identification of plasma metabolite clusters and metabolites of interest for potential detection of early-stage non-small cell lung cancer cases versus cancer-free controls

Cluster representative	ESI mode	Formula	m/z	Metabolite class	Function	Disease associations
Sphingosine 1-phosphate	+	C₁₈H₃₈NO₅P	380.2533	Phosphosphingolipid	Cell survival, inflammatory response, lipid metabolism	Hepatocellular carcinoma [25], other cancers [26]
Pyridoxamine 5′-phosphate (vitamin B6)	+	C₈H₁₃N₂O₅P	249.0618	Pyridoxamines	Amino acid metabolism neurotransmitter biosynthesis, lipid metabolism	Ovarian cancer [27]
Sphinganine 1-phosphate	+	C₁₈H₄₀NO₅P	382.2718	Phosphosphingolipid	Membrane stabilization	-
Calcidiol (25-hydroxyvitamin D)	+	C₂₇H₄₄O₂	401.3432	Vitamin D and derivatives	Vitamin D precursor	Prostate, breast, and colorectal cancer survival [28]; conflicting data for lung cancer incidence [29, 30]
3-Methoxybenzenepropanoic acid	+	C₁₀H₁₂O₃	181.0858	Phenylpropanoic acids	-	-
8-Hydroxyguanine	+	C₁₀H₁₃N₅O₆	168.0559	Purine derivative	Mutagenic base, marker of DNA damage	Lung and stomach cancer [31]
1b,3a,12a-Trihydroxy-5b-cholanoic acid	+	C₂₄H₄₀O₅	409.3037	Steroids	Fat absorption and transport	-
Glycocholic acid	+	C₂₆H₄₃NO₆	466.3250	Steroids	Fat emulsification, bile acid	Hepatocellular carcinoma [32], cholangiocarcinoma [33, 34], prostate cancer [35]
MG(0:0/18:1/0:0)	+	C₂₁H₄₀O₄	357.2989	Glycerolipids	Lipid metabolism, lipid transport	-
2-Hydroxydecanedioic acid	+	C₁₀H₁₈O₅	219.1263	Hydroxy acids	Cell membrane stabilizer, energy storage	Zellweger syndrome [36]
Gamma-carboxyethyl hydroxychroman (gamma-CEHC)	+	C₁₅H₂₀O₄	249.1541	Benzopyrans	Vitamin E metabolism	Colorectal cancer [37]
Cholic acid glucuronide	−	C₃₀H₄₈O₁₁	583.3146	Steroids	Cholesterol metabolism	-
Formaldehyde	−	CH₂O	59.0137	Carbonyl compounds	Protein and nucleic acid metabolism	Leukemia [38], nasopharyngeal cancer [38]
17-Hydroxypregnenolone sulfate	−	C₂₁H₃₂O₆S	411.1838	Steroids	Lipid metabolism, cell signaling	-
N₁-Aceytylspermine	−	C₉H₂₁N₃O	303.2322	Carboxylic acids	Cellular metabolism	-
Isodesmosine	−	C₂₄H₄₀N₅O₈	525.2811	Carboxylic acids	Elastin degradation	Liver cirrhosis [34, 39], cystic fibrosis [40, 41]
11-Beta-hydroxyandrosterone-3-glucuronide	−	C₂₅H₃₈O₉	481.2450	Hydroxyindoles	Lipid metabolism	-
Lithocholic acid glycine conjugate	−	C₂₆H₄₃NO₄	432.3120	Steroids	Fat excretion, absorption, and transport	-
3-Methyl-2-oxovaleric acid	−	C₆H₁₀O₃	129.0549	Ketoacids	Amino acid metabolism	Maple syrup urine disease [42, 43]; colorectal cancer [44, 45]
18-Hydroxycortisol	−	C₂₁H₃₀O₆	377.1993	Steroids	-	Primary aldosteronism [46, 47]
N(6)-Methyllysine	−	C₇H₁₆N₂O₂	159.1177	Carboxylic acid	Amino acid metabolism	-
Deoxycholic acid 3-glucuronide	−	C₃₀H₄₈O₁₀	567.3370	Steroids	Fat emulsification	-
20-Carboxy-leukotriene B4	−	C₂₀H₃₀O₆	411.1899	Fatty acyls	Lipid and drug metabolism	-
Pyroglutamic acid	−	C₅H₇NO₃	128.0347	Carboxylic acid	Amino acid metabolism	NSCLC [48]

Abbreviations: m/z mass-to-charge ratio

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