Metabolite page

Showing information for HMDB0000474 ('2-butanone', '2-butanon')

Metabolite information
HMDB ID	HMDB0000474
Synonyms	2-Butanon 2-Butanone 3-Butanone Aethylmethylketon Alcohol intoxication Butan-2-one Butanone 2 C2H5COCH3 Cucurbits Cytoplasma Digestion Ethyl methyl cetone Ethyl methyl ketone Ethyl[methyl] ketone Ethylmethyl ketone Ethylmethylketon Faecal Faeces Fauna Fecal Flora Gourds Gramineae Legume MEK Meetco Methyl acetone Methyl ethyl cetone Methyl ethyl ketone Methyl[ethyl] ketone Methylacetone Methylethyl ketone Methylethylketon Oxobutane Papilionoideae Sewage Soy Soya Soya bean Soybean Stool
Chemical formula	C4H8O
IUPAC name	butan-2-one
CAS registry number	78-93-3
Monisotopic molecular weight	72.057514878
Chemical taxonomy
Super class	Organic oxygen compounds
Class	Organooxygen compounds
Sub class	Carbonyl compounds
Biological properties
Pahtways
Author-emphasized biomarker in the paper(s)	Capuano et al. 2015 Li et al. 2015 Ligor et al. 2009

Lung cancer metabolomics studies that identify HMDB0000474 ('2-butanone', '2-butanon')

Reference	Country	Specimen	Marker function	Participants (Case)						Participants (Control)
Reference	Country	Specimen	Marker function	Cancer type	Stage	Number	Gender (M,F)	Age mean (range) (M/F)	Smoking status	Type	Number	Gender (M,F)	Age mean (range) (M/F)	Smoking status
Capuano et al. 2015	–	exhaled breath (air)	–	adenocarcinoma, squamous cell carcinoma	–	20	13, 7	67 ± 9	former, current, non-smoker	other lung diseases	10	4, 6	64 ± 7	former, current, non-smoker
Wang et al. 2014	–	exhaled breath	diagnosis	adenocarcinoma, squamous cell carcinoma, adenosquamous carcinoma	I, II, IV	18	13, 5	58.67 ± 6.34	smoker	tumor vs. adjacent normal tissue (postoperative contralateral vs. ipsilateral)	18	13, 5	58.67 ± 6.34	smoker
Filipiak et al. 2014	–	tissue	diagnosis	NSCLC, SCLC	I, II, III, IV	14	6, 8	67.7, 63.4	smoker, non-smoker	tumor vs. adjacent normal tissue	13	12, 16	52 ± 17	former, non-smokers
Filipiak et al. 2014	–	exhaled breath	diagnosis	SCLC, squamous cell carcinoma, adenocarcinoma, large cell carcinoma, mesothelioma, carcinoid	–	36	25, 11	63 ± 7	former, non-smokers	healthy	28	12, 16	52 ± 17	former, non-smokers
Wang et al. 2014	–	exhaled breath	diagnosis	adenocarcinoma, squamous cell carcinoma, adenosquamous carcinoma	I, II, IV	18	13, 5	58.67 ± 6.34	smoker	tumor vs. adjacent normal tissue (preoperative contralateral vs. ipsilateral)	18	13, 5	58.67 ± 6.34	smoker
Li et al. 2015	–	exhaled breath	diagnosis	lung cancer	I, II, III, IV	85	46, 39	66.12 ± 10.1	former, current, non-smoker	healthy	85	43, 42	42.15 ± 14.2	current, non-smoker
Li et al. 2015	–	exhaled breath	diagnosis	lung cancer	I, II, III, IV	85	46, 39	66.12 ± 10.1	former, current, non-smoker	healthy	45	–	–	current
Li et al. 2015	–	exhaled breath	diagnosis	lung cancer	I, II, III, IV	85	46, 39	66.12 ± 10.1	former, current, non-smoker	healthy	40	–	–	non-smoker
Ligor et al. 2009	–	exhaled breath	diagnosis	NSCLC, SCLC, mesothelioma, carcinoid	–	65	41, 24	–	former, current, non-smoker	healthy	31	–	–	former, current, non-smoker
Wang et al. 2014	–	exhaled breath	diagnosis	adenocarcinoma, squamous cell carcinoma, adenosquamous carcinoma	I, II, IV	18	13, 5	58.67 ± 6.34	smoker	before vs. after treatment (operation)	18	13, 5	58.67 ± 6.34	smoker

Reference	Chromatography	Ion source	Positive/Negative mode	Mass analyzer	Identification level
Capuano et al. 2015	GC	EI	–	quadrupole	–
Wang et al. 2014	GC	EI	–	–	–
Filipiak et al. 2014	GC	–	–	–	–
Filipiak et al. 2014	GC	–	–	–	–
Wang et al. 2014	GC	EI	–	–	–
Li et al. 2015	DI	nano-ESI	–	LTQ-FT-ICR	MS/MS
Li et al. 2015	DI	nano-ESI	–	LTQ-FT-ICR	MS/MS
Li et al. 2015	DI	nano-ESI	–	LTQ-FT-ICR	MS/MS
Ligor et al. 2009	GC	EI	–	–	–
Wang et al. 2014	GC	EI	–	–	–

Reference	Data processing software	Database search
Capuano et al. 2015	GC-MS solutions software	NIST 127, NIST 147
Wang et al. 2014	XCMS	–
Filipiak et al. 2014	–	NIST 2005
Filipiak et al. 2014	–	NIST 2005
Wang et al. 2014	XCMS	–
Li et al. 2015	–	–
Li et al. 2015	–	–
Li et al. 2015	–	–
Ligor et al. 2009	–	NIST 2005
Wang et al. 2014	XCMS	–

Differential analysis
Classification analysis

Reference	Difference method	Mean concentration (case)	Mean concentration (control)	Fold change (case/control)	P-value	FDR	VIP
Capuano et al. 2015	Kruskal-Wallis rank test, PLS-DA	–	–	–	0.8942	–	–
Wang et al. 2014	PCA, PLS-DA, OPLS-DA, Kruskal-Wallis rank sum test	–	–	12.553345566348	0.00341	–	1.2879
Filipiak et al. 2014	Kruskal–Wallis test, Spearman	–	–	–	–	–	–
Filipiak et al. 2014	Kruskal–Wallis test, Spearman	–	–	–	–	–	–
Wang et al. 2014	PCA, PLS-DA, OPLS-DA, Kruskal-Wallis rank sum test	–	–	–	–	–	–
Li et al. 2015	Kruskal-Wallis test	–	–	–	–	–	–
Li et al. 2015	Kruskal-Wallis test	–	–	–	–	–	–
Li et al. 2015	Kruskal-Wallis test	–	–	–	–	–	–
Ligor et al. 2009	–	–	–	–	–	–	–
Wang et al. 2014	PCA, PLS-DA, OPLS-DA, Kruskal-Wallis rank sum test	–	–	–	–	–	–

Reference	Classification method	Cutoff value	AUROC 95%CI	Sensitivity (%)	Specificity (%)	Accuracy (%)
Capuano et al. 2015	–	–	–	–	–	–
Wang et al. 2014	–	–	–	–	–	–
Filipiak et al. 2014	Kruskal–Wallis test, Spearman	–	–	–	–	–
Filipiak et al. 2014	Kruskal–Wallis test, Spearman	–	–	–	–	–
Wang et al. 2014	–	–	–	–	–	–
Li et al. 2015	ROC curve	2.36	0.901	–	–	–
Li et al. 2015	ROC curve	2.365	0.931	–	–	–
Li et al. 2015	ROC curve	2.255	0.934	–	–	–
Ligor et al. 2009	–	–	–	–	–	–
Wang et al. 2014	–	–	–	–	–	–