| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:20 UTC |
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| Update date | 2017-01-19 02:36:28 UTC |
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| FoodComEx ID | PC000574 |
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| FoodDB Record | FDB022239 |
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| Chemical Information |
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| Name | Octadecanedioic acid |
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| Description | Octadecanedioic acid is a long-chain dicarboxylic acid normally not found in humans that has been identified in blood serum in Reye's syndrome patients (PMID 3746531) [HMDB] |
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| CAS Number | 871-70-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1,16-Hexadecanedicarboxylate | hmdb | | 1,16-Hexadecanedicarboxylic acid | hmdb | | 1,18-Octadecanedioate | hmdb | | 1,18-Octadecanedioic acid | hmdb | | Octadecanedioate | hmdb | | Octadecanedioic acid | hmdb |
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| Chemical Formula | C18H34O4 |
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| IUPAC name | octadecanedioic acid |
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| InChI Identifier | InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22) |
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| InChI Key | BNJOQKFENDDGSC-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)CCCCCCCCCCCCCCCCC(O)=O |
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| Average Molecular Weight | 314.4602 |
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| Monoisotopic Molecular Weight | 314.245709576 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 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 | Long-chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Long-chain 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 200 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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| Toronto Research Chemicals | O235303 |
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