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 17:36:35 UTC |
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Update Date | 2022-03-07 02:52:32 UTC |
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HMDB ID | HMDB0030403 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether |
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Description | (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether. |
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Structure | CC(C)C1=CC(OC2(CCC(C)=CC2)C(C)C)=C(C)C=C1 InChI=1S/C20H30O/c1-14(2)18-8-7-17(6)19(13-18)21-20(15(3)4)11-9-16(5)10-12-20/h7-9,13-15H,10-12H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O |
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Average Molecular Weight | 286.4516 |
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Monoisotopic Molecular Weight | 286.229665582 |
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IUPAC Name | 1-methyl-2-{[4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl]oxy}-4-(propan-2-yl)benzene |
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Traditional Name | 4-isopropyl-2-[(1-isopropyl-4-methylcyclohex-3-en-1-yl)oxy]-1-methylbenzene |
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CAS Registry Number | 74638-20-3 |
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SMILES | CC(C)C1=CC(OC2(CCC(C)=CC2)C(C)C)=C(C)C=C1 |
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InChI Identifier | InChI=1S/C20H30O/c1-14(2)18-8-7-17(6)19(13-18)21-20(15(3)4)11-9-16(5)10-12-20/h7-9,13-15H,10-12H2,1-6H3 |
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InChI Key | FJIANVHLTBASMV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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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 | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - P-cymene
- Aromatic monoterpenoid
- P-menthane monoterpenoid
- Monocyclic monoterpenoid
- Phenylpropane
- Cumene
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Toluene
- Benzenoid
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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 | 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 IndicesUnderivatized |
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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 - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether GC-MS (Non-derivatized) - 70eV, Positive | splash10-00y3-6590000000-d8900fd9eb75ca597d2f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 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 - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 10V, Positive-QTOF | splash10-000i-0090000000-7966b967eaad8e0810d9 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 20V, Positive-QTOF | splash10-0019-2390000000-7b7f99feeb5809efc1e9 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 40V, Positive-QTOF | splash10-0fur-9310000000-70235fcf9a1fa9854b8d | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 10V, Negative-QTOF | splash10-000i-0190000000-bca77e6a8d37f8dae433 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 20V, Negative-QTOF | splash10-000i-0490000000-66d55d20a8f7331c7453 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 40V, Negative-QTOF | splash10-05nb-1900000000-ff9efb2799f0a6d31e0a | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 10V, Negative-QTOF | splash10-000i-0190000000-dc6e3524e6e63375db21 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 20V, Negative-QTOF | splash10-000t-0920000000-e739dfd30f7640c9728b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 40V, Negative-QTOF | splash10-001i-0900000000-70dc0d0f589dde71f639 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 10V, Positive-QTOF | splash10-000i-0980000000-24c420b7ab29885e96d9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 20V, Positive-QTOF | splash10-0a4i-1900000000-057268357cb251d32f80 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 40V, Positive-QTOF | splash10-0537-4900000000-ba62786f77324b9eeba2 | 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 | FDB002264 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35013191 |
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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 | 131751012 |
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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 | 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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