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 09:45:01 UTC |
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Update Date | 2021-09-26 23:04:27 UTC |
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HMDB ID | HMDB0252073 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,2-Ethanediol monoricinoleate |
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Description | 2-hydroxyethyl 12-hydroxyoctadec-9-enoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on 2-hydroxyethyl 12-hydroxyoctadec-9-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-ethanediol monoricinoleate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Ethanediol monoricinoleate 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)OCCO InChI=1S/C20H38O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h9,12,19,21-22H,2-8,10-11,13-18H2,1H3 |
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Synonyms | Value | Source |
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2-Hydroxyethyl 12-hydroxyoctadec-9-enoic acid | Generator | 1,2-Ethanediol monoricinoleic acid | Generator |
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Chemical Formula | C20H38O4 |
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Average Molecular Weight | 342.52 |
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Monoisotopic Molecular Weight | 342.277009704 |
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IUPAC Name | 2-hydroxyethyl 12-hydroxyoctadec-9-enoate |
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Traditional Name | 2-hydroxyethyl 12-hydroxyoctadec-9-enoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCC(O)CC=CCCCCCCCC(=O)OCCO |
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InChI Identifier | InChI=1S/C20H38O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h9,12,19,21-22H,2-8,10-11,13-18H2,1H3 |
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InChI Key | XLMXUUQMSMKFMH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six 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 alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- Fatty acid ester
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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 | |
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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 - 1,2-Ethanediol monoricinoleate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kb-9451000000-064a6eeaad8dd449d5dc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | 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 - 1,2-Ethanediol monoricinoleate 10V, Positive-QTOF | splash10-004i-3169000000-a738c8ba30ee2ac61e8c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediol monoricinoleate 20V, Positive-QTOF | splash10-03gj-9644000000-d2de244cdc1c75619abf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediol monoricinoleate 40V, Positive-QTOF | splash10-0aba-9300000000-6f1ec68635c516dc3275 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediol monoricinoleate 10V, Negative-QTOF | splash10-004m-0093000000-86dafc09f366deb0d47b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediol monoricinoleate 20V, Negative-QTOF | splash10-004l-4092000000-9236b2cbe38e32afb548 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediol monoricinoleate 40V, Negative-QTOF | splash10-004j-2190000000-00179cf3e37a2ec7a1c1 | 2021-10-12 | Wishart Lab | View Spectrum |
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