Metabolite information |
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| HMDB ID | HMDB0003337 |
| Synonyms |
CsfCucurbitsCytoplasmaDigestionDisseminated sclerosisEncephalomyelitis disseminataExtracellular regionFaunaFloraGSSGGlutathione disulfideGourdsGramineaeL[-]-Glutathione[oxidized]LegumeMsOxiglutationePapilionoideaeRbcSoySoyaSoya beanSoybeanThrombocyte[2S]-2-Azaniumyl-4-{[[1R]-2-{[[2R]-2-[[4S]-4-azaniumyl-4-carboxylatobutanamido]-2-[[carboxylatomethyl]carbamoyl]ethyl]disulfanyl}-1-[[carboxylatomethyl]carbamoyl]ethyl]carbamoyl}butanoateerythrocyte |
| Chemical formula | C20H32N6O12S2 |
| IUPAC name | 2-amino-4-[(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl)carbamoyl]butanoic acid |
| CAS registry number | 27025-41-8 |
| Monisotopic molecular weight | 612.151961898 |
Chemical taxonomy |
|
| Super class | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Sub class | Amino acids, peptides, and analogues |
Biological properties |
|
| Pahtways |
2-Hydroxyglutric Aciduria [D And L Form]4-Hydroxybutyric Aciduria/Succinic Semialdehyde Dehydrogenase Deficiency5-Oxoprolinuria5-oxoprolinase deficiencyAcetaminophen Action PathwayAcetylsalicylic Acid Action PathwayAntipyrine Action PathwayAntrafenine Action PathwayArachidonic Acid MetabolismBromfenac Action PathwayCarprofen Action PathwayCelecoxib Action PathwayDiclofenac Action PathwayDiflunisal Action PathwayEtodolac Action PathwayEtoricoxib Action PathwayFenoprofen Action PathwayFlurbiprofen Action PathwayGamma-Glutamyltransferase DeficiencyGamma-glutamyl-transpeptidase deficiencyGlutamate MetabolismGlutathione MetabolismGlutathione Synthetase DeficiencyHomocarnosinosisHyperinsulinism-Hyperammonemia SyndromeIbuprofen Action PathwayIndomethacin Action PathwayKetoprofen Action PathwayKetorolac Action PathwayLeukotriene C4 Synthesis DeficiencyLornoxicam Action PathwayLumiracoxib Action PathwayMagnesium salicylate Action PathwayMefenamic Acid Action PathwayMeloxicam Action PathwayNabumetone Action PathwayNaproxen Action PathwayNepafenac Action PathwayOxaprozin Action PathwayPhenylbutazone Action PathwayPiroxicam Action PathwayRofecoxib Action PathwaySalicylate-sodium Action PathwaySalicylic Acid Action PathwaySalsalate Action PathwaySuccinic semialdehyde dehydrogenase deficiencySulindac Action PathwaySuprofen Action PathwayTenoxicam Action PathwayTiaprofenic Acid Action PathwayTolmetin Action PathwayTrisalicylate-choline Action PathwayValdecoxib Action Pathway |
| Author-emphasized biomarker in the paper(s) |
|
| 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 | ||||
| Sappington et al. 2018 | – | lymph node aspirates | diagnosis | adenocarcinoma | II, III, IV | 31 | 17, 14 | – | – | squamous cell carcinoma | 19 | 14, 5 | – | – |
| Mazzone et al. 2016 | – | serum | – | adenocarcinoma, squamous cell carcinoma | I, II, III | 94 | 55.3%, 44.7% | 68.7 | – | at-risk controls | 190 | 50.5%, 49.5% | 66.2 | – |
| Moreno et al. 2018 | – | tissue | therapy, diagnosis | adenocarcinoma | I, II, III | 33 | 24, 9 | 62.11 ± 9.73 | – | tumor vs. adjacent normal tissue | 33 | 24, 9 | 62.11 ± 9.73 | – |
| Sappington et al. 2018 | – | lymph node aspirates | diagnosis | adenocarcinoma, squamous cell carcinoma | II, III, IV | 50 | 31, 19 | – | – | non-malignant | 29 | 15, 14 | – | – |
| Moreno et al. 2018 | – | tissue | therapy, diagnosis | squamous cell carcinoma | I, II, III | 35 | 35, 0 | 68.71 ± 7.46 | – | tumor vs. adjacent normal tissue | 35 | 35, 0 | 68.71 ± 7.46 | – |
| Reference | Chromatography | Ion source | Positive/Negative mode | Mass analyzer | Identification level |
| Sappington et al. 2018 | LC | ESI | positive | Q-TOF | MS/MS |
| Mazzone et al. 2016 | LC | ESI | positive | linear ion-trap | MS/MS |
| Moreno et al. 2018 | LC, GC | ESI, EI | positive, negative | LC: linear ion‐trap, GC: single‐quadrupole | LC: MS/MS |
| Sappington et al. 2018 | LC | ESI | positive | Q-TOF | MS/MS |
| Moreno et al. 2018 | LC, GC | ESI, EI | positive, negative | LC: linear ion‐trap, GC: single‐quadrupole | LC: MS/MS |
| Reference | Data processing software | Database search |
| Sappington et al. 2018 | MassHunter, MassProfilerProfessional | HMDB |
| Mazzone et al. 2016 | Metabolon LIMS system | Metabolon LIMS system |
| Moreno et al. 2018 | – | KEGG, HMDB |
| Sappington et al. 2018 | MassHunter, MassProfilerProfessional | HMDB |
| Moreno et al. 2018 | – | KEGG, HMDB |
| Reference | Difference method | Mean concentration (case) | Mean concentration (control) | Fold change (case/control) | P-value | FDR | VIP |
| Sappington et al. 2018 | OPLS-DA, PLS-DA | – | – | 1.57 | 0.17 | – | – |
| Mazzone et al. 2016 | two- sample independent t test | 0.7124606± 0.7780699 | 0.6260258± 0.1903747 | 1.1380690699968 | 0.1481787 | 0.248576432 | – |
| Moreno et al. 2018 | paired two‐sample t‐test, PLS-DA | – | – | 0.688051282695541 | 0.0944665556639236 | 0.139632383624453 | – |
| Sappington et al. 2018 | OPLS-DA, PLS-DA | – | – | 2.53 | 0.0009 | – | – |
| Moreno et al. 2018 | paired two‐sample t‐test, PLS-DA | – | – | 2.6515333780019 | 0.000245253880459955 | 0.000424441789160284 | – |
| Reference | Classification method | Cutoff value | AUROC 95%CI | Sensitivity (%) | Specificity (%) | Accuracy (%) |
| Sappington et al. 2018 | – | – | – | – | – | – |
| Mazzone et al. 2016 | – | – | – | – | – | – |
| Moreno et al. 2018 | – | – | – | – | – | – |
| Sappington et al. 2018 | – | – | – | – | – | – |
| Moreno et al. 2018 | – | – | – | – | – | – |