Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 03:52:56 UTC |
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Update Date | 2021-09-26 23:00:09 UTC |
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HMDB ID | HMDB0249369 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Brassidic acid |
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Description | Erucic acid, also known as erucate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a significant number of articles have been published on Erucic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Brassidic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Brassidic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCCCCCCCC=CCCCCCCCCCCCC(O)=O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24) |
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Synonyms | Value | Source |
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Erucate | Generator | Erucic acid, (e)-isomer | MeSH | Erucic acid, (Z)-isomer | MeSH | Erucic acid, potassium salt, (Z)-isomer | MeSH | Erucic acid, sodium salt, (Z)-isomer | MeSH | 13-Docosenoic acid | MeSH |
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Chemical Formula | C22H42O2 |
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Average Molecular Weight | 338.5677 |
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Monoisotopic Molecular Weight | 338.318480588 |
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IUPAC Name | docos-13-enoic acid |
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Traditional Name | 13-docosenoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCC=CCCCCCCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24) |
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InChI Key | DPUOLQHDNGRHBS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 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 | Very long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Very long-chain fatty acid
- Unsaturated fatty acid
- Straight chain fatty acid
- 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 | Not Available |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Brassidic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9670000000-abb8d10b97d3c63c8480 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Brassidic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Brassidic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Brassidic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassidic acid 10V, Positive-QTOF | splash10-0079-2019000000-fe11f7ff02902d4923df | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassidic acid 20V, Positive-QTOF | splash10-05fr-9348000000-4abe7334cc45e28eef98 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassidic acid 40V, Positive-QTOF | splash10-0a4l-9100000000-14f72740885565d30362 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassidic acid 10V, Negative-QTOF | splash10-000i-0009000000-c73eab4fa862703f84a4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassidic acid 20V, Negative-QTOF | splash10-00kr-1009000000-e5d3773538b08c02bd54 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassidic acid 40V, Negative-QTOF | splash10-0006-9011000000-754332a9050441c1b4be | 2021-10-12 | Wishart Lab | View Spectrum |
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