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 21:05:27 UTC |
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Update Date | 2022-03-07 02:54:44 UTC |
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HMDB ID | HMDB0036024 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene |
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Description | 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Based on a literature review a small amount of articles have been published on 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene. |
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Structure | CC(C)C1CCC(C)=CC11OC(C)C=C1 InChI=1S/C14H22O/c1-10(2)13-6-5-11(3)9-14(13)8-7-12(4)15-14/h7-10,12-13H,5-6H2,1-4H3 |
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Synonyms | Value | Source |
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2,7-Dimethyl-10-(1-methylethyl)-1-oxaspiro[4.5]deca-3,6-diene, 9ci | HMDB | Neocaspirene | HMDB |
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Chemical Formula | C14H22O |
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Average Molecular Weight | 206.3239 |
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Monoisotopic Molecular Weight | 206.167065326 |
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IUPAC Name | 2,7-dimethyl-10-(propan-2-yl)-1-oxaspiro[4.5]deca-3,6-diene |
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Traditional Name | 10-isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene |
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CAS Registry Number | 89079-92-5 |
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SMILES | CC(C)C1CCC(C)=CC11OC(C)C=C1 |
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InChI Identifier | InChI=1S/C14H22O/c1-10(2)13-6-5-11(3)9-14(13)8-7-12(4)15-14/h7-10,12-13H,5-6H2,1-4H3 |
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InChI Key | QQLMXACDDRGTPU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Monoterpenoids |
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Alternative Parents | |
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Substituents | - Monoterpenoid
- Dihydrofuran
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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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 | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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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 - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-2900000000-4062549625b9076a7d46 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 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 - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 10V, Positive-QTOF | splash10-0a4i-1690000000-ff021c602291325a7e4b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 20V, Positive-QTOF | splash10-0ldi-5920000000-19a2bed11776bd6a2e5b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 40V, Positive-QTOF | splash10-0ldi-9300000000-0c9b3076da85348affee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 10V, Negative-QTOF | splash10-0a4i-0190000000-85e5fb8a041a27d93d2a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 20V, Negative-QTOF | splash10-0a4i-0490000000-993defaef56e79fcb933 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 40V, Negative-QTOF | splash10-0udi-1900000000-8bf7a9081e6e76213975 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 10V, Negative-QTOF | splash10-0a4i-0090000000-2d8ac504a1490d38e7ad | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 20V, Negative-QTOF | splash10-0a4i-0190000000-f2d64b88258e818b6af6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 40V, Negative-QTOF | splash10-0081-3900000000-88e4b730de94b8b50f0e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 10V, Positive-QTOF | splash10-0a4i-0690000000-518f03e5785318195c1c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 20V, Positive-QTOF | splash10-01p9-9710000000-07533fdef4c88c6f9133 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 40V, Positive-QTOF | splash10-002f-9300000000-8c5abb899f6f0f001c01 | 2021-09-23 | 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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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 | FDB014842 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 14964823 |
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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 | 20268659 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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 | rw1427111 |
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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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