| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:33:41 UTC |
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| Update date | 2017-01-19 02:36:43 UTC |
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| FoodComEx ID | PC000990 |
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| FoodDB Record | FDB021965 |
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| Chemical Information |
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| Name | 2-Octenedioic acid |
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| Description | 2-Octenedioic acid is an unsaturated dicarboxylic acid found in the urine of persons with abnormal fatty acid metabolism, such as patients with Dicarboxylic aciduria (PMID 2094705, 2614263). [HMDB] |
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| CAS Number | 5698-50-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Hexene-1,6-dicarboxylate | hmdb | | 1-Hexene-1,6-dicarboxylic acid | hmdb | | 2-Octenedioate | hmdb | | 2-Octenedioic acid | hmdb |
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| Chemical Formula | C8H12O4 |
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| IUPAC name | (2E)-oct-2-enedioic acid |
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| InChI Identifier | InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+ |
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| InChI Key | BNTPVRGYUHJFHN-HWKANZROSA-N |
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| Isomeric SMILES | OC(=O)CCCC\C=C\C(O)=O |
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| Average Molecular Weight | 172.1785 |
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| Monoisotopic Molecular Weight | 172.073558872 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acids and conjugates |
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| Direct Parent | Medium-chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Medium-chain fatty acid
- Unsaturated fatty acid
- Dicarboxylic 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 | Not Available |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 30 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| Not Available |
