| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-08-01 08:04:58 UTC |
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| Update Date | 2016-08-01 19:18:47 UTC |
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| Lmdb | LMDB00913 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | trans-16-Octadecenoic acid |
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| Description | 16E-octadecenoic acid, also known as 16E-octadecenoate, 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 very few articles have been published on 16E-octadecenoic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 16E-Octadecenoate | Generator | | trans-16-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 | (16E)-octadec-16-enoic acid |
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| Traditional Name | trans-16-octadecenoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]\C(C)=C(\[H])CCCCCCCCCCCCCCC(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/h2-3H,4-17H2,1H3,(H,19,20)/b3-2+ |
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| InChI Key | DPUHOWDIWWPPIP-NSCUHMNNSA-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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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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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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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-8b91478adbe4db980c7d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ri-3590000000-030d3f775f55c5f8c56c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kpv-7930000000-c710fc741ab8731b81ee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-636ff811792b190836ba | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01qi-0090000000-d4830ec8b9cafbd9c39f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9230000000-4bf07f607dc9c434f2f5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00lr-4190000000-0c6f6c5b3fdfaf4fc908 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05u2-9310000000-eddcfd7c069afc05c3c3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0apl-9000000000-54bf4b4c8db32ddb401d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-8b8562cadde7e7a8ba4f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-1090000000-676fc61b5e3d5d0e5859 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9220000000-62cf4e462373f4fc1316 | Spectrum |
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