| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 01:31:13 UTC |
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| Update date | 2015-07-21 06:59:16 UTC |
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| Primary ID | FDB027870 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Oxooctanoic acid |
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| Description | 3-Oxooctanoic acid, also known as beta-oxocaprylic acid or 3-keto-N-caprylate, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 3-Oxooctanoic acid exists in all eukaryotes, ranging from yeast to plants to humans. 3-Oxooctanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-oxooctanoic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Oxooctanoic acid. |
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| CAS Number | 13283-91-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C8H14O3 |
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| IUPAC name | 3-oxooctanoic acid |
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| InChI Identifier | InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11) |
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| InChI Key | FWNRRWJFOZIGQZ-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCC(=O)CC(O)=O |
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| Average Molecular Weight | 158.195 |
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| Monoisotopic Molecular Weight | 158.094294314 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Keto acids and derivatives |
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| Sub Class | Medium-chain keto acids and derivatives |
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| Direct Parent | Medium-chain keto acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Medium-chain keto acid
- Beta-keto acid
- 1,3-dicarbonyl compound
- Beta-hydroxy ketone
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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| Disposition | Biological location: Source: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 3-Oxooctanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-9000000000-9b3ca2d13b28a5c5edc3 | Spectrum | | Predicted GC-MS | 3-Oxooctanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-010c-9300000000-7e5566ef916a9047e3fe | Spectrum | | Predicted GC-MS | 3-Oxooctanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4l-1900000000-cf21d374433a2daae845 | 2016-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06xw-9500000000-b82cae96c50d2357b799 | 2016-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-2f425485d3253a53a6e7 | 2016-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0bt9-1900000000-8f3bd0cfff780a809513 | 2016-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fr-7900000000-9112cbb85161de5302b1 | 2016-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-68d647898bcdda00130e | 2016-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-2900000000-a2caa0b8429fb156ed96 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0btc-9700000000-335d0c46b9d801f56f5a | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-92713f9972c24d2ca36c | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000t-9200000000-2ec333a17165f0916338 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dm-9000000000-942561cb773f0f1eb232 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-56bed0f44b01b7711e9f | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 114191 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 128859 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB10721 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | OOA |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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