Showing information for HMDB0000847 ('pelargonic acid', 'pelargonate')

Metabolite information
HMDB ID HMDB0000847
Synonyms
1-Nonanoate
1-Nonanoic acid
1-Octanecarboxylate
1-Octanecarboxylic acid
CH3-[CH2]7-COOH
Cirrasol 185a
Emery 1202
Emery'S L-114
Emfac 1202
Hexacid C-9
N-Nonanoate
N-Nonanoic acid
N-Nonoate
N-Nonoic acid
N-Nonylate
N-Nonylic acid
N-Pelargonate
N-Pelargonic acid
Nonanoate
Nonanoic acid
Nonansaeure
Nonoate
Nonoic acid
Nonylate
Nonylic acid
Pelargate
Pelargic acid
Pelargon
Pelargonate
Pelargonic acid, aluminum salt
Pelargonic acid, cadmium salt
Pelargonic acid, calcium salt
Pelargonic acid, potassium salt
Pelargonic acid, sodium salt
Pelargonic acid, zinc salt
Pelargonsaeure
Pergonate
Pergonic acid
Potassium nonanoate
Chemical formula C9H18O2
IUPAC name
nonanoic acid
CAS registry number 112-05-0
Monoisotopic molecular weight 158.13067982

Chemical taxonomy
Super class Lipids and lipid-like molecules
Class Fatty Acyls
Sub class Fatty acids and conjugates

Biological properties
Pathways (Pathway Details in HMDB)

The paper(s) that report HMDB0000847 as a lung cancer biomarker


The studies that identify HMDB0000847 as a lung cancer-related metabolite

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
Miyamoto et al. 2015 US blood diagnosis NSCLC, SCLC, mesothelioma, secondary metastasis to lung I, II, III, IV 11 4, 7 67 (61-73) / 67 (47-76) smoker, non-smoker healthy 11 5, 6 69 (61-83) / 54 (44-61) unknown
Miyamoto et al. 2015 US blood diagnosis adenocarcinoma unknown (mostly late stage) 18 10, 8 67 (50-85) / 62 (53-72) former, current healthy 20 8, 12 64 (49-80) / 66 (58-82) former, current
Mazzone et al. 2016 US 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 –
Fahrmann et al. 2015 US plasma diagnosis adenocarcinoma I, II, III, IV 43 21, 22 67.3 ± 10.10 – healthy 43 21, 22 65.9 ± 8.05 –
Fahrmann et al. 2015 US serum diagnosis adenocarcinoma I, II, III, IV 43 21, 22 67.3 ± 10.10 – healthy 43 21, 22 65.9 ± 8.05 –
Fahrmann et al. 2015 US plasma diagnosis adenocarcinoma I, II, III, IV 52 17, 35 65.9 ± 9.66 – healthy 31 11, 20 64.1 ± 8.97 –
Fahrmann et al. 2015 US serum diagnosis adenocarcinoma I, II, III, IV 49 17, 32 65.9 ± 9.87 – healthy 31 11, 20 64.1 ± 8.97 –
Wikoff et al. 2015b US tissue diagnosis adenocarcinoma I 39 15, 24 72.33 ± 8.78 smoker, non-smoker tumor vs. adjacent normal tissue 39 15, 24 72.33 ± 8.78 smoker, non-smoker
Moreno et al. 2018 Spain 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 –
Qi et al. 2021 China blood diagnosis adenocarcinoma, squamous cell carcinoma, small cell lung cancer, other types, unknown types I, II, III, IV 98 51, 47 Median: 50 (32-69) – healthy 75 36, 39 Median: 50 (31-69) –
Qi et al. 2021 China blood diagnosis adenocarcinoma, squamous cell carcinoma, small cell lung cancer, other types, unknown types I, II, III, IV 98 51, 47 Median: 50 (32-69) – healthy 75 36, 39 Median: 50 (31-69) –
Zheng et al. 2021 China Serum diagnosis lung cancer I, II, III, IV 57 38, 19 Median: 62 (52-69) smoker, non-smoker healthy 59 48, 11 Median: 60 (59-62) smoker, non-smoker
Reference Chromatography Ion source Positive/Negative mode Mass analyzer Identification level
Miyamoto et al. 2015 GC EI – TOF MS/MS
Miyamoto et al. 2015 GC EI – TOF MS/MS
Mazzone et al. 2016 LC ESI negative linear ion-trap MS/MS
Fahrmann et al. 2015 GC EI – TOF –
Fahrmann et al. 2015 GC EI – TOF –
Fahrmann et al. 2015 GC EI – TOF –
Fahrmann et al. 2015 GC EI – TOF –
Wikoff et al. 2015b GC EI – TOF –
Moreno et al. 2018 LC, GC ESI, EI both LC: linear ion-trap, GC: single-quadrupole LC: MS/MS
Qi et al. 2021 LC ESI both Q-Orbitrap MS/MS
Qi et al. 2021 LC ESI both Q-Orbitrap MS/MS
Zheng et al. 2021 GC EI – quadrupole –
Reference Data processing software Database search
Miyamoto et al. 2015 ChromaTOF software (Leco) UC Davis Metabolomics BinBase database
Miyamoto et al. 2015 ChromaTOF software (Leco) UC Davis Metabolomics BinBase database
Mazzone et al. 2016 Metabolon LIMS system Metabolon LIMS system
Fahrmann et al. 2015 – UC Davis Metabolomics BinBase database
Fahrmann et al. 2015 – UC Davis Metabolomics BinBase database
Fahrmann et al. 2015 – UC Davis Metabolomics BinBase database
Fahrmann et al. 2015 – UC Davis Metabolomics BinBase database
Wikoff et al. 2015b BinBase NIST11, BinBase
Moreno et al. 2018 – KEGG, HMDB
Qi et al. 2021 ProteoWizard, XCMS, Xcalibur, CAMERA mzCloud, ChemSpider, LipidBlast and Fiehn HILIC
Qi et al. 2021 ProteoWizard, XCMS, Xcalibur, CAMERA mzCloud, ChemSpider, LipidBlast and Fiehn HILIC
Zheng et al. 2021 MassHunter Workstation software, Mass Profiler Professional software NIST14, HMDB, Golm Metabolome Database
Reference Difference method Mean concentration (case) Mean concentration (control) Fold change (case/control) P-value FDR VIP
Miyamoto et al. 2015 Analysis of Covariance 33678.6363636364 35053.3636363636 0.96 0.82 – –
Miyamoto et al. 2015 Analysis of Covariance 34173.3888888889 34539.35 0.99 0.95 – –
Mazzone et al. 2016 two- sample independent t test 0.9449255± 0.1431241 1.0330258± 0.1629988 0.91 1.20e-05 0.02 –
Fahrmann et al. 2015 regress (by the covariates: age, gender and smoking history [packs per year]), permutation test 2202 ± 441 2271 ± 360 0.97 0.30 0.58 –
Fahrmann et al. 2015 regress (by the covariates: age, gender and smoking history [packs per year]), permutation test 4021 ± 852 4085 ± 1024 0.98 0.86 0.95 –
Fahrmann et al. 2015 regress (by the covariates: age, gender and smoking history [packs per year]), permutation test 5862 ± 2565 6482 ± 2041 0.90 0.08 0.47 –
Fahrmann et al. 2015 regress (by the covariates: age, gender and smoking history [packs per year]), permutation test 7180 ± 2842 7793 ± 2601 0.92 0.21 0.54 –
Wikoff et al. 2015b OPLS-DA – – 1.20 – 0.03 –
Moreno et al. 2018 paired two-sample t-test, PLS-DA – – 0.78 4.53e-06 2.58e-05 –
Qi et al. 2021 PCA, OPLS-DA, Student’s t test – – 0.84 3.58e-04 – 1.18
Qi et al. 2021 PCA, OPLS-DA, Student’s t test – – 0.81 4.09e-04 – 2.90
Zheng et al. 2021 Student’s t-test, Mann–Whitney U test, PCA, PLS-DA, and OPLS-DA – – 0.90 1.89e-12 2.62e-12 1.11
Reference Classification method Cutoff value AUROC 95%CI Sensitivity (%) Specificity (%) Accuracy (%)
Miyamoto et al. 2015 – – – – – –
Miyamoto et al. 2015 – – – – – –
Mazzone et al. 2016 – – – – – –
Fahrmann et al. 2015 random forest – – – – –
Fahrmann et al. 2015 random forest – – – – –
Fahrmann et al. 2015 random forest – – – – –
Fahrmann et al. 2015 random forest – – – – –
Wikoff et al. 2015b – – – – – –
Moreno et al. 2018 – – – – – –
Qi et al. 2021 – – – – – –
Qi et al. 2021 – – – – – –
Zheng et al. 2021 – – – – – –