Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-29 22:42:02 UTC |
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Update Date | 2021-09-26 22:48:55 UTC |
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HMDB ID | HMDB0242322 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (12R)-12-Hydroxyoctadec-9-enoic acid |
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Description | 12-hydroxyoctadec-9-enoic acid 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. Based on a literature review a small amount of articles have been published on 12-hydroxyoctadec-9-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (12r)-12-hydroxyoctadec-9-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (12R)-12-Hydroxyoctadec-9-enoic 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 | CCCCCCC(O)CC=CCCCCCCCC(O)=O InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21) |
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Synonyms | Value | Source |
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12-Hydroxyoctadec-9-enoate | Generator | (12R)-12-Hydroxyoctadec-9-enoate | Generator |
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Chemical Formula | C18H34O3 |
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Average Molecular Weight | 298.467 |
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Monoisotopic Molecular Weight | 298.250794955 |
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IUPAC Name | 12-hydroxyoctadec-9-enoic acid |
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Traditional Name | 12-hydroxy-9-octadecenoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCC(O)CC=CCCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21) |
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InChI Key | WBHHMMIMDMUBKC-UHFFFAOYSA-N |
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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
- Hydroxy fatty acid
- Unsaturated fatty acid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(12R)-12-Hydroxyoctadec-9-enoic acid,1TMS,isomer #1 | CCCCCCC(CC=CCCCCCCCC(=O)O)O[Si](C)(C)C | 2434.4 | Semi standard non polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,1TMS,isomer #1 | CCCCCCC(CC=CCCCCCCCC(=O)O)O[Si](C)(C)C | 2301.2 | Standard non polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,1TMS,isomer #1 | CCCCCCC(CC=CCCCCCCCC(=O)O)O[Si](C)(C)C | 2711.5 | Standard polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,1TMS,isomer #2 | CCCCCCC(O)CC=CCCCCCCCC(=O)O[Si](C)(C)C | 2381.5 | Semi standard non polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,1TMS,isomer #2 | CCCCCCC(O)CC=CCCCCCCCC(=O)O[Si](C)(C)C | 2342.9 | Standard non polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,1TMS,isomer #2 | CCCCCCC(O)CC=CCCCCCCCC(=O)O[Si](C)(C)C | 2829.6 | Standard polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,2TMS,isomer #1 | CCCCCCC(CC=CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2428.6 | Semi standard non polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,2TMS,isomer #1 | CCCCCCC(CC=CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2410.6 | Standard non polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,2TMS,isomer #1 | CCCCCCC(CC=CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2377.3 | Standard polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,1TBDMS,isomer #1 | CCCCCCC(CC=CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 2673.1 | Semi standard non polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,1TBDMS,isomer #1 | CCCCCCC(CC=CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 2469.4 | Standard non polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,1TBDMS,isomer #1 | CCCCCCC(CC=CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 2791.6 | Standard polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,1TBDMS,isomer #2 | CCCCCCC(O)CC=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2623.8 | Semi standard non polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,1TBDMS,isomer #2 | CCCCCCC(O)CC=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2522.5 | Standard non polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,1TBDMS,isomer #2 | CCCCCCC(O)CC=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2898.4 | Standard polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,2TBDMS,isomer #1 | CCCCCCC(CC=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2894.7 | Semi standard non polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,2TBDMS,isomer #1 | CCCCCCC(CC=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2755.5 | Standard non polar | 33892256 | (12R)-12-Hydroxyoctadec-9-enoic acid,2TBDMS,isomer #1 | CCCCCCC(CC=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2611.5 | Standard polar | 33892256 |
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Spectra |
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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 - (12R)-12-Hydroxyoctadec-9-enoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-6950000000-bd57542588f0c1f373c9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (12R)-12-Hydroxyoctadec-9-enoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (12R)-12-Hydroxyoctadec-9-enoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (12R)-12-Hydroxyoctadec-9-enoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - (12R)-12-Hydroxyoctadec-9-enoic acid 6V, Negative-QTOF | splash10-0002-0190000000-a5e98cd863df82f5047d | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (12R)-12-Hydroxyoctadec-9-enoic acid 10V, Positive-QTOF | splash10-001i-0190000000-efb79838e344ec6a9a85 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (12R)-12-Hydroxyoctadec-9-enoic acid 20V, Positive-QTOF | splash10-01qi-7950000000-b0d44074bb01991c64e0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (12R)-12-Hydroxyoctadec-9-enoic acid 40V, Positive-QTOF | splash10-0a4l-9300000000-5d488b145dc0c6c88b83 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (12R)-12-Hydroxyoctadec-9-enoic acid 10V, Negative-QTOF | splash10-0002-0090000000-73c92bc92640dda69d13 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (12R)-12-Hydroxyoctadec-9-enoic acid 20V, Negative-QTOF | splash10-002b-0190000000-2d303193ea76d71912f1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (12R)-12-Hydroxyoctadec-9-enoic acid 40V, Negative-QTOF | splash10-054o-9350000000-f54f3e16cea0f73fc3c7 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 8507 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 8839 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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