Metabolite information |
|
| HMDB ID | HMDB0003243 |
| Synonyms |
(R)-2-Acetoin(R)-3-Hydroxy-2-butanone(R)-3-Hydroxybutan-2-one(R)-Acetoin(R)-Dimethylketol(S)-2-Acetoin1-Hydroxyethyl methyl ketone2,3-Butanolone2-Acetoin2-Butanol-3-one2-Hydroxy-3-butanone2-Hydroxy-3-oxobutane3-Hydroxy-2-butanone3-Hydroxybutan-2-one3-Hydroxyl-2-butanone3H-2b ButanoneAcetoineAcetyl methyl carbinolAcetylmethylcarbinolDimethylketolb-Oxobutanebeta-Oxobutaneg-Hydroxy-b-oxobutanegamma-Hydroxy-beta-oxobutaneγ-hydroxy-β-oxobutane |
| Chemical formula | C4H8O2 |
| IUPAC name | 3-hydroxybutan-2-one |
| CAS registry number | 513-86-0 |
| Monoisotopic molecular weight | 88.0524295 |
Chemical taxonomy |
|
| Super class | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Sub class | Carbonyl compounds |
Biological properties |
|
| Pathways (Pathway Details in HMDB) |
|
| Reference | Country | Specimen | Marker function | Participants (Case) | Participants (Control) | |||||||||
| 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 | ||||
| Ligor et al. 2009 | Austria | exhaled breath | diagnosis | NSCLC, SCLC, mesothelioma, carcinoid | – | 65 | 41, 24 | – | former, current, non-smoker | healthy | 31 | – | – | former, current, non-smoker |
| Li et al. 2015 | US | 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 | US | 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 | US | exhaled breath | diagnosis | lung cancer | I, II, III, IV | 85 | 46, 39 | 66.12 ± 10.1 | former, current, non-smoker | healthy | 40 | – | – | non-smoker |
| Reference | Chromatography | Ion source | Positive/Negative mode | Mass analyzer | Identification level |
| Ligor et al. 2009 | 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 |
| Reference | Data processing software | Database search |
| Ligor et al. 2009 | – | NIST 2005 |
| Li et al. 2015 | – | – |
| Li et al. 2015 | – | – |
| Li et al. 2015 | – | – |
| Reference | Difference method | Mean concentration (case) | Mean concentration (control) | Fold change (case/control) | P-value | FDR | VIP |
| Ligor et al. 2009 | – | – | – | – | – | – | – |
| Li et al. 2015 | Kruskal-Wallis test | – | – | – | – | – | – |
| Li et al. 2015 | Kruskal-Wallis test | – | – | – | – | – | – |
| Li et al. 2015 | Kruskal-Wallis test | – | – | – | – | – | – |
| Reference | Classification method | Cutoff value | AUROC 95%CI | Sensitivity (%) | Specificity (%) | Accuracy (%) |
| Ligor et al. 2009 | – | – | – | – | – | – |
| Li et al. 2015 | ROC curve | 0.1695 | 0.821 | – | – | – |
| Li et al. 2015 | ROC curve | 0.1695 | 0.946 | – | – | – |
| Li et al. 2015 | ROC curve | 0.1595 | 0.962 | – | – | – |