Metabolite information |
|
| HMDB ID | HMDB0034029 |
| Synonyms |
(1-Methylethyl)-benzene(1-Methylethyl)benzene(1-Methylethyl)benzene (cumene)(Methylethyl)benzene(Propan-2-yl)benzene1-Methylethyl-benzene1-Methylethylbenzene, 9ci2-Fenilpropano2-Fenyl-propaan2-Phenyl-propane2-PhenylpropaneBenzene, (1-methylethyl)-, oxidized, polyphenyl residuesBenzene, (1-methylethyl)-, oxidized, sulfurized by-productsBenzene, isopropylBenzene,isopropyl cumolCUMENE (cumene hydroperoxide (80-15-9))CumeenCumeneCumolI-propyl-benzeneI-propylbenzeneIsopropilbenzeneIsopropyl-benzeneIsopropyl-benzolIsopropylbenzeenIsopropylbenzenIsopropylbenzolOxidized cumene polyphenyl residuesPhenol bottomsPolyphenyl residuePropane, 2-phenylSulfurized by-product OF cumene oxidationiso-Propylbenzene (cumene) |
| Chemical formula | C9H12 |
| IUPAC name | propan-2-ylbenzene |
| CAS registry number | 98-82-8 |
| Monoisotopic molecular weight | 120.093900384 |
Chemical taxonomy |
|
| Super class | Benzenoids |
| Class | Benzene and substituted derivatives |
| Sub class | Cumenes |
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 | ||||
| Wang et al. 2014 | China | 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 |
| Wang et al. 2014 | China | 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 |
| Wang et al. 2014 | China | 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 |
| Reference | Chromatography | Ion source | Positive/Negative mode | Mass analyzer | Identification level |
| Wang et al. 2014 | GC | EI | – | – | – |
| Wang et al. 2014 | GC | EI | – | – | – |
| Wang et al. 2014 | GC | EI | – | – | – |
| Reference | Data processing software | Database search |
| Wang et al. 2014 | XCMS | – |
| Wang et al. 2014 | XCMS | – |
| Wang et al. 2014 | XCMS | – |
| Reference | Difference method | Mean concentration (case) | Mean concentration (control) | Fold change (case/control) | P-value | FDR | VIP |
| Wang et al. 2014 | PCA, PLS-DA, OPLS-DA, Kruskal-Wallis rank sum test | – | – | 24.08 | 3.74e-03 | – | 1.12 |
| Wang et al. 2014 | PCA, PLS-DA, OPLS-DA, Kruskal-Wallis rank sum test | – | – | – | – | – | – |
| 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 (%) |
| Wang et al. 2014 | – | – | – | – | – | – |
| Wang et al. 2014 | – | – | – | – | – | – |
| Wang et al. 2014 | – | – | – | – | – | – |