Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 18:17:06 UTC |
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Update Date | 2023-02-21 17:23:23 UTC |
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HMDB ID | HMDB0033547 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Octen-2-one |
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Description | 3-Octen-2-one, also known as fema 3416, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 3-Octen-2-one is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 3-octen-2-one is considered to be an oxygenated hydrocarbon lipid molecule. 3-Octen-2-one is a sweet, blueberry, and crushed bug tasting compound. 3-octen-2-one has been detected, but not quantified, in several different foods, such as potato, green vegetables, cereals and cereal products, fishes, and nuts. This could make 3-octen-2-one a potential biomarker for the consumption of these foods. 3-Octen-2-one has been found to be associated with the diseases such as ulcerative colitis; also 3-octen-2-one has been linked to the inborn metabolic disorders including celiac disease. |
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Structure | InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+ |
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Synonyms | Value | Source |
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trans-3-Octen-2-one | MetaCyc, HMDB | (3E)-3-Octen-2-one | MetaCyc, HMDB | (e)-3-Octen-2-one | HMDB | FEMA 3416 | HMDB |
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Chemical Formula | C8H14O |
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Average Molecular Weight | 126.1962 |
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Monoisotopic Molecular Weight | 126.10446507 |
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IUPAC Name | (3E)-oct-3-en-2-one |
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Traditional Name | (3E)-oct-3-en-2-one |
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CAS Registry Number | 1669-44-9 |
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SMILES | CCCC\C=C\C(C)=O |
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InChI Identifier | InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+ |
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InChI Key | ZCFOBLITZWHNNC-VOTSOKGWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Enones |
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Alternative Parents | |
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Substituents | - Enone
- Acryloyl-group
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3-Octen-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9100000000-01e5100411f9e678c442 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Octen-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Octen-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-06r6-9200000000-152468eb4f875fa15ad7 | 2015-03-01 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Octen-2-one 10V, Positive-QTOF | splash10-056r-2900000000-3cbf1aab5a855dd71847 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Octen-2-one 20V, Positive-QTOF | splash10-0ar0-8900000000-51f9a1d359d361db11f9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Octen-2-one 40V, Positive-QTOF | splash10-0ktf-9000000000-977bbc402dd9d280b489 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Octen-2-one 10V, Negative-QTOF | splash10-004i-1900000000-e1e41d6b0df34e2b589d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Octen-2-one 20V, Negative-QTOF | splash10-004i-4900000000-d143e26dcc13184d4dcc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Octen-2-one 40V, Negative-QTOF | splash10-0a4i-9300000000-238f8f11df25c88dd50e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Octen-2-one 10V, Negative-QTOF | splash10-004i-0900000000-41e91ded22fe15291694 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Octen-2-one 20V, Negative-QTOF | splash10-0a4i-1900000000-3a73aafbb37b7246a9d7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Octen-2-one 40V, Negative-QTOF | splash10-0gdi-9000000000-224ba7fa04acfd0f2d51 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Octen-2-one 10V, Positive-QTOF | splash10-0aor-9100000000-418a18f7221ef0d09260 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Octen-2-one 20V, Positive-QTOF | splash10-0ldl-9000000000-0df5a5904a318c6cd5ac | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Octen-2-one 40V, Positive-QTOF | splash10-052f-9000000000-0da720e1808efa1b0ca4 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Not Specified | Normal | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Not Specified | Treated celiac disease | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Campylobacter jejuni infection | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Ulcerative Colitis | | details |
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Associated Disorders and Diseases |
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Disease References | Ulcerative colitis |
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- Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
| Celiac disease |
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- Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
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Associated OMIM IDs | |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB011611 |
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KNApSAcK ID | C00052692 |
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Chemspider ID | 4515599 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 5363229 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1028561 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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