Metabolite page

Showing information for HMDB0000042 ('acetic acid')

Metabolite information
HMDB ID	HMDB0000042
Synonyms	AcOH Acetate Acetic acid glacial Acetic acid, glacial Acid glacial, acetic Acid, acetic Acid, glacial acetic Acide acetique Anti bacterial Anti microbial Anti-microbial Anti-microbial agent Antibacterial agent Antimicrobial agent Beautification product Biocide CH3-COOH CH3CO2H Carcinoma of the lung Csf Cytoplasma Digestion Disseminated sclerosis Encephalomyelitis disseminata Essigsaeure Ethanoate Ethanoic acid Ethoate Ethoic acid Ethylate Ethylic acid Extracellular region Faecal Faeces Fauna Fecal Flora Glacial acetate Glacial acetic acid Glacial, acetic acid Golgi apparatus Golgi complex Golgi ribbon Gramineae HOAc INS no. 260 Kidneys Kyselina octova Lung carcinoma MeCO2h MeCOOH Methanecarboxylate Methanecarboxylic acid Ms Pcp Personal hygiene Ph regulator Soy Soya Soya bean Soybean Stool Toiletries Toiletry Vinegar Vinegar acid e 260 e-260 e260
Chemical formula	C2H4O2
IUPAC name	acetic acid
CAS registry number	64-19-7
Monisotopic molecular weight	60.021129372
Chemical taxonomy
Super class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub class	Carboxylic acids
Biological properties
Pahtways	Amino Sugar Metabolism Aspartate Metabolism Canavan Disease Disulfiram Action Pathway Ethanol Degradation Fatty Acid Biosynthesis G[M2]-Gangliosidosis: Variant B, Tay-sachs disease Heroin Action Pathway Heroin Metabolism Pathway Hypoacetylaspartia Leigh Syndrome Primary hyperoxaluria II, PH2 Pyruvate Decarboxylase E1 Component Deficiency [PDHE1 Deficiency] Pyruvate Dehydrogenase Complex Deficiency Pyruvate Metabolism Pyruvate kinase deficiency Salla Disease/Infantile Sialic Acid Storage Disease Sialuria or French Type Sialuria Tay-Sachs Disease
Author-emphasized biomarker in the paper(s)

Lung cancer metabolomics studies that identify HMDB0000042 ('acetic acid')

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
Callejon-Leblic et al. 2016	–	bronchoalveolar lavage fluid	diagnosis	lung cancer	–	24	16, 8	66 ± 11	–	noncancerous lung diseases	31	23, 8	56 ± 13	–
Callejon-Leblic et al. 2019	–	bronchoalveolar lavage fluid	diagnosis	NSCLC, SCLC	–	24	16, 8	65± 12	former, current	noncancerous lung diseases	30	25, 5	55 ± 15	former, current, non-smoker
Callejon-Leblic et al. 2019	–	urine	diagnosis	NSCLC, SCLC	–	32	22, 8	66 ± 12	former, current, non-smoker	healthy	29	18, 11	56 ± 13	former, non-smoker
Callejón-Leblic et al. 2019	–	blood	diagnosis	NSCLC, SCLC	II, III, IV	30	25, 5	67 ± 12	former, current, non-smoker	healthy	30	14, 16	56 ± 14	former, non-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
Ligor et al. 2009	–	exhaled breath	diagnosis	NSCLC, SCLC, mesothelioma, carcinoid	–	65	41, 24	–	former, current, non-smoker	healthy	31	–	–	former, current, non-smoker
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

Reference	Chromatography	Ion source	Positive/Negative mode	Mass analyzer	Identification level
Callejon-Leblic et al. 2016	GC	EI	–	ion trap	–
Callejon-Leblic et al. 2019	GC	EI	–	ion trap	–
Callejon-Leblic et al. 2019	GC	EI	–	ion trap	–
Callejón-Leblic et al. 2019	DI	ESI	negative	Q-TOF	MS/MS
Filipiak et al. 2014	GC	–	–	–	–
Ligor et al. 2009	GC	EI	–	–	–
Filipiak et al. 2014	GC	–	–	–	–

Reference	Data processing software	Database search
Callejon-Leblic et al. 2016	XCMS	NIST Mass Spectral Library
Callejon-Leblic et al. 2019	XCMS	NIST Mass Spectral Library
Callejon-Leblic et al. 2019	XCMS	NIST Mass Spectral Library
Callejón-Leblic et al. 2019	–	HMDB, Metlin
Filipiak et al. 2014	–	NIST 2005
Ligor et al. 2009	–	NIST 2005
Filipiak et al. 2014	–	NIST 2005

Differential analysis
Classification analysis

Reference	Difference method	Mean concentration (case)	Mean concentration (control)	Fold change (case/control)	P-value	FDR	VIP
Callejon-Leblic et al. 2016	PLS-LDA, one-way ANOVA	–	–	1.71	0.047	–	1.93
Callejon-Leblic et al. 2019	PLS-LDA, one-way ANOVA	–	–	1.71	0.047	–	1.93
Callejon-Leblic et al. 2019	PLS-LDA, one-way ANOVA	–	–	3.17	0.043	–	1.72
Callejón-Leblic et al. 2019	PCA, PLS-DA, one-way ANOVA	–	–	1.36	0.003	–	1.27
Filipiak et al. 2014	Kruskal–Wallis test, Spearman	–	–	–	–	–	–
Ligor et al. 2009	–	–	–	–	–	–	–
Filipiak et al. 2014	Kruskal–Wallis test, Spearman	–	–	–	–	–	–

Reference	Classification method	Cutoff value	AUROC 95%CI	Sensitivity (%)	Specificity (%)	Accuracy (%)
Callejon-Leblic et al. 2016	ROC curve analysis	–	0.52	–	–	–
Callejon-Leblic et al. 2019	ROC curve analysis	–	0.52	–	–	–
Callejon-Leblic et al. 2019	ROC curve analysis	–	0.59	–	–	–
Callejón-Leblic et al. 2019	ROC curve	–	0.54	–	–	–
Filipiak et al. 2014	Kruskal–Wallis test, Spearman	–	–	–	–	–
Ligor et al. 2009	–	–	–	–	–	–
Filipiak et al. 2014	Kruskal–Wallis test, Spearman	–	–	–	–	–