| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:20 UTC |
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| Update date | 2019-11-26 03:04:12 UTC |
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| Primary ID | FDB010851 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Sedanonic acid |
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| Description | Sedanonic acid, also known as sedanonate, belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Sedanonic acid has been detected, but not quantified in, green vegetables. This could make sedanonic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sedanonic acid. |
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| CAS Number | 6697-07-0 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C12H18O3 |
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| IUPAC name | 6-pentanoylcyclohex-1-ene-1-carboxylic acid |
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| InChI Identifier | InChI=1S/C12H18O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h7,9H,2-6,8H2,1H3,(H,14,15) |
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| InChI Key | PHVSWPDOXIQPTN-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCC(=O)C1CCCC=C1C(O)=O |
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| Average Molecular Weight | 210.2695 |
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| Monoisotopic Molecular Weight | 210.125594442 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. |
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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 | Gamma-keto acids and derivatives |
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| Direct Parent | Gamma-keto acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Gamma-keto acid
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Role | Biological role: |
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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 | Sedanonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-7900000000-0168a99cf5dde218dc76 | Spectrum | | Predicted GC-MS | Sedanonic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00mk-8940000000-66516bad12c03da3e029 | Spectrum | | Predicted GC-MS | Sedanonic 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 | splash10-03di-1960000000-3c2f0ab1720bd870b07a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pbc-3900000000-6a559ec3b726736bc0d2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9500000000-5ae5b992d795c30c1aa0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0590000000-549965dd42668d3cde73 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066r-2930000000-7038eeea31287506b635 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-6900000000-9bca2a5105f42f77c10a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0390000000-5922583625431d5ff958 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0avi-1900000000-905d4df3558cd8709b5c | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0560-9500000000-db6f5fc8f13caa40c470 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1980000000-113ecaaff9ca18d4b1c9 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002o-3900000000-d1cf32e32e295bf3da6a | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ar3-9300000000-7c94a762d2fe930b0b9c | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 12367058 |
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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 | HMDB32871 |
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| CRC / DFC (Dictionary of Food Compounds) ID | FQB46-F:FQB46-F |
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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 | Not Available |
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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 | Not Available |
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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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