Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-01 22:17:02 UTC |
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Update Date | 2021-09-26 22:49:00 UTC |
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HMDB ID | HMDB0242602 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 9-Hpode |
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Description | 9-Hpode belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a significant number of articles have been published on 9-Hpode. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-hpode is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Hpode 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 | CCCCCC=CC=CC(CCCCCCCC(O)=O)OO InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20) |
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Synonyms | Not Available |
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Chemical Formula | C18H32O4 |
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Average Molecular Weight | 312.45 |
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Monoisotopic Molecular Weight | 312.23005951 |
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IUPAC Name | 9-hydroperoxyoctadeca-10,12-dienoic acid |
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Traditional Name | 9-hydroperoxyoctadeca-10,12-dienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC=CC=CC(CCCCCCCC(O)=O)OO |
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InChI Identifier | InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20) |
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InChI Key | JGUNZIWGNMQSBM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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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 | Lineolic acids and derivatives |
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Direct Parent | Lineolic acids and derivatives |
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Alternative Parents | |
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Substituents | - Octadecanoid
- Long-chain fatty acid
- Hydroperoxy fatty acid
- Fatty acid
- Unsaturated fatty acid
- Allylic hydroperoxide
- Hydroperoxide
- Carboxylic acid derivative
- Alkyl hydroperoxide
- Carboxylic acid
- Peroxol
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 - 9-Hpode GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-9440000000-c657de287e00351c2dd5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hpode GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hpode GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hpode 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 9-Hpode 6V, Negative-QTOF | splash10-01vo-0984000000-347d720a7c1fbe2e4506 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 9-Hpode 6V, Negative-QTOF | splash10-03di-0119000000-c53cb5d31e50324a1ef0 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 9-Hpode 6V, Negative-QTOF | splash10-03di-0429000000-9a633a980bf8a73b0090 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 9-Hpode 6V, Negative-QTOF | splash10-0006-0190000000-212d2a8b0a23a5a01a0c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 9-Hpode 6V, Negative-QTOF | splash10-03di-0719000000-14316998144cec7eefc4 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 9-Hpode 6V, Positive-QTOF | splash10-03di-0429000000-edb75ae2361843e46ef9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hpode 10V, Negative-QTOF | splash10-03di-0049000000-47c36f2ca86e048d6e57 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hpode 20V, Negative-QTOF | splash10-03fr-0294000000-60420d0e0eaa6c6c3251 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hpode 40V, Negative-QTOF | splash10-0573-6950000000-fa0435ffe57a382744c2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hpode 10V, Positive-QTOF | splash10-03fr-1392000000-c52ebf9ba7e2a5cdb0eb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hpode 20V, Positive-QTOF | splash10-07lj-9740000000-ca96197990baa307655f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hpode 40V, Positive-QTOF | splash10-05q9-9300000000-ebc1e1072f5c33a44ea0 | 2021-10-12 | Wishart Lab | View Spectrum |
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