Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 05:57:30 UTC |
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Update Date | 2022-03-07 03:17:59 UTC |
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HMDB ID | HMDB0062738 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (9E)-9-nitrooctadecenoic Acid |
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Description | (9E)-9-nitrooctadecenoic Acid, also known as (e)-9-Nitrooctadec-9-enoate, is classified as a member of the Long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. (9E)-9-nitrooctadecenoic Acid is considered to be practically insoluble (in water) and acidic. (9E)-9-nitrooctadecenoic Acid is a fatty acid lipid molecule |
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Structure | [H]\C(CCCCCCCC)=C(\CCCCCCCC(O)=O)N(=O)=O InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+ |
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Synonyms | Value | Source |
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(e)-9-Nitrooctadec-9-enoic acid | ChEBI | 9-Nitro-9E-octadecenoic acid | ChEBI | (e)-9-Nitrooctadec-9-enoate | Generator | 9-Nitro-9E-octadecenoate | Generator | (9E)-9-Nitrooctadecenoate | Generator |
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Chemical Formula | C18H33NO4 |
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Average Molecular Weight | 327.465 |
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Monoisotopic Molecular Weight | 327.240958547 |
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IUPAC Name | (9E)-9-nitrooctadec-9-enoic acid |
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Traditional Name | (9E)-9-nitrooctadec-9-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(CCCCCCCC)=C(\CCCCCCCC(O)=O)N(=O)=O |
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InChI Identifier | InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+ |
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InChI Key | CQOAKBVRRVHWKV-SAPNQHFASA-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
- Nitro fatty acid
- Unsaturated fatty acid
- C-nitro compound
- Organic nitro compound
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Carbonyl group
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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Physiological effect | Not Available |
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Disposition | Not Available |
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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 | 0.00073 g/l | ALOGPS | LogP | 5.25 | ALOGPS |
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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 IndicesUnderivatizedDerivatized |
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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 - (9E)-9-nitrooctadecenoic Acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-6290000000-8435233489875291bce0 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (9E)-9-nitrooctadecenoic Acid GC-MS (1 TMS) - 70eV, Positive | splash10-00ar-9535000000-2d7ccd1697944e7f4a5e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (9E)-9-nitrooctadecenoic Acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (9E)-9-nitrooctadecenoic 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-9-nitrooctadecenoic Acid 10V, Positive-QTOF | splash10-03di-0039000000-112a818c782c2652027a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-9-nitrooctadecenoic Acid 20V, Positive-QTOF | splash10-01q9-3694000000-9889d77b1f2f954b0974 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-9-nitrooctadecenoic Acid 40V, Positive-QTOF | splash10-052f-9250000000-1b95a2ae9515686ef55f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-9-nitrooctadecenoic Acid 10V, Negative-QTOF | splash10-056r-0019000000-2f36452b7a490ad343a0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-9-nitrooctadecenoic Acid 20V, Negative-QTOF | splash10-0pe9-1869000000-1c028472dfed3c075160 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-9-nitrooctadecenoic Acid 40V, Negative-QTOF | splash10-0a4l-9520000000-dca407fbfd55ff593280 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-9-nitrooctadecenoic Acid 10V, Positive-QTOF | splash10-03fr-2319000000-375466a68cffed1c6b9a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-9-nitrooctadecenoic Acid 20V, Positive-QTOF | splash10-01t9-8968000000-6553e78d36b557650d6f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-9-nitrooctadecenoic Acid 40V, Positive-QTOF | splash10-0a7m-9400000000-e016ac644cd2e1800bbf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-9-nitrooctadecenoic Acid 10V, Negative-QTOF | splash10-0002-9002000000-8b38ea095b44590ecd0e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-9-nitrooctadecenoic Acid 20V, Negative-QTOF | splash10-0002-9000000000-a0441e6336543cb88423 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-9-nitrooctadecenoic Acid 40V, Negative-QTOF | splash10-0002-9000000000-a0441e6336543cb88423 | 2021-09-23 | Wishart Lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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