| Record Information |
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| Version | 1.0 |
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| Creation Date | 2018-06-25 21:51:21 UTC |
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| Update Date | 2020-06-04 22:34:44 UTC |
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| MCDB ID | BMDB0062109 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | trans-15-Octadecenoic acid |
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| Description | trans-15-Octadecenoic 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. trans-15-Octadecenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 15-Octadecenoate | Generator | | 15-Octadecenoic acid | MeSH | | trans-15-Octadecenoate | Generator | | 15E-Octadecenoate | Generator |
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| Chemical Formula | C18H34O2 |
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| Average Molecular Weight | 282.468 |
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| Monoisotopic Molecular Weight | 282.255880335 |
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| IUPAC Name | (15E)-octadec-15-enoic acid |
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| Traditional Name | trans-15-octadecenoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]\C(CC)=C(\[H])CCCCCCCCCCCCCC(O)=O |
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| InChI Identifier | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,5-17H2,1H3,(H,19,20)/b4-3+ |
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| InChI Key | KSIKGJKZYDOVFA-ONEGZZNKSA-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
- 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 | |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| | Spectrum Type | Description | Splash Key | Deposition Date | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-9da3b4cb3175317091f9 | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-4590000000-c8b6a84503a6a74555f6 | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0la3-7930000000-a92c121f8016bd9d2d1f | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-1b80c5a75129c09b94ae | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01qi-0090000000-594a087f3d32d156a36b | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9130000000-91db82a9c9fc70260272 | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00lr-3290000000-6a350a19c26d41db84cf | 2021-10-22 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ls-9520000000-0c06629e23f520f8ab3c | 2021-10-22 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0apl-9000000000-a12f932af46646f43ecf | 2021-10-22 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-8b8562cadde7e7a8ba4f | 2021-10-22 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-1090000000-f7691bb6a7f0fe1d7a50 | 2021-10-22 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9320000000-5e7a15ed65e0ff72a03b | 2021-10-22 | View Spectrum |
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| Concentrations |
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| Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details |
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| External Links |
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| HMDB ID | HMDB0304768 |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | FDB098130 |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 4445890 |
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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 | 5282763 |
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| PDB ID | Not Available |
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| ChEBI 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 | - Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4. [PubMed:11913692 ]
- Colman E, Fokkink WB, Craninx M, Newbold JR, De Baets B, Fievez V: Effect of induction of subacute ruminal acidosis on milk fat profile and rumen parameters. J Dairy Sci. 2010 Oct;93(10):4759-73. doi: 10.3168/jds.2010-3158. [PubMed:20855010 ]
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