| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:30:52 UTC |
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| Update date | 2017-01-19 02:36:25 UTC |
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| FoodComEx ID | PC000475 |
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| FoodDB Record | FDB022011 |
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| Chemical Information |
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| Name | 3-Hexenedioic acid |
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| Description | 3-Hexenedioic acid is a normal human unsaturated dicarboxylic acid metabolite with increased excretion in patients with Dicarboxylic aciduria caused by fatty acid metabolism disorders. (PMID 2614263, 7096501) The urinary excretion of 3-Hexenedioic acid is increased in conditions of augmented mobilization of fatty acids or inhibited fatty acid oxidation. (PMID 2001377) [HMDB] |
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| CAS Number | 29311-53-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (E)-3-Hexenedioate | hmdb | | (E)-3-Hexenedioic acid | hmdb | | 3-Hexenedioate | hmdb | | 3-Hexenedioic acid | hmdb | | trans-2-Butene-1,4-dicarboxylate | hmdb | | trans-2-Butene-1,4-dicarboxylic acid | hmdb | | trans-3-Hexenedioate | hmdb | | trans-3-Hexenedioic acid | hmdb | | trans-b-Hydromuconate | hmdb | | trans-b-Hydromuconic acid | hmdb | | trans-beta-Hydromuconate | hmdb | | trans-beta-Hydromuconic acid | hmdb |
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| Chemical Formula | C6H8O4 |
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| IUPAC name | (3E)-hex-3-enedioic acid |
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| InChI Identifier | InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+ |
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| InChI Key | YHGNXQAFNHCBTK-OWOJBTEDSA-N |
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| Isomeric SMILES | OC(=O)C\C=C\CC(O)=O |
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| Average Molecular Weight | 144.1253 |
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| Monoisotopic Molecular Weight | 144.042258744 |
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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 | |
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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 500 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 |
