Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:35:58 UTC |
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Update Date | 2022-03-07 02:52:30 UTC |
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HMDB ID | HMDB0030296 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (±)-2-Nonylheneicosanal |
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Description | (±)-2-Nonylheneicosanal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Based on a literature review a significant number of articles have been published on (±)-2-Nonylheneicosanal. |
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Structure | CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)C=O InChI=1S/C30H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-30(29-31)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H60O |
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Average Molecular Weight | 436.7968 |
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Monoisotopic Molecular Weight | 436.464416542 |
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IUPAC Name | 2-nonylhenicosanal |
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Traditional Name | 2-nonylhenicosanal |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)C=O |
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InChI Identifier | InChI=1S/C30H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-30(29-31)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3 |
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InChI Key | GRJPJDFTUFOKDN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 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 aldehydes |
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Direct Parent | Fatty aldehydes |
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Alternative Parents | |
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Substituents | - Fatty aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 | |
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Role | |
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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 IndicesUnderivatizedDerivatized |
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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 - (±)-2-Nonylheneicosanal GC-MS (Non-derivatized) - 70eV, Positive | splash10-0aor-4659100000-b1e90eb22ecf62b1c05a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-2-Nonylheneicosanal 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 - (±)-2-Nonylheneicosanal 10V, Positive-QTOF | splash10-000i-0011900000-5bfa2e4c3318d33cc8f3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 20V, Positive-QTOF | splash10-0gbi-1398500000-13fe484bb49502009b5e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 40V, Positive-QTOF | splash10-0f6x-4589000000-49d12a247224c56c5e79 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 10V, Negative-QTOF | splash10-000i-0000900000-4b16e62863a5c22cb8d1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 20V, Negative-QTOF | splash10-000i-0102900000-131efd78208ada195cde | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 40V, Negative-QTOF | splash10-00kf-9318200000-1d26eba63a3b7afd2d9b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 10V, Negative-QTOF | splash10-000i-0000900000-73b52613311553657a6a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 20V, Negative-QTOF | splash10-000i-0000900000-2474b074d69242c92e34 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 40V, Negative-QTOF | splash10-056r-0409400000-6518d3b680b64ca4ff7f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 10V, Positive-QTOF | splash10-052r-3000900000-85d96ff7b1e0c703a4e6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 20V, Positive-QTOF | splash10-0ap0-9111600000-dc7256fc7babd7fe9db8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 40V, Positive-QTOF | splash10-0a4l-9100000000-1bed5fe1a7a92b86d3db | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | FDB002133 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35013175 |
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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 | 131750997 |
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PDB ID | Not Available |
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ChEBI ID | 173272 |
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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 | - 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 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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