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 23:01:20 UTC |
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Update Date | 2023-02-21 17:26:03 UTC |
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HMDB ID | HMDB0037763 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | xi-3-(4-Isopropylphenyl)-2-methylpropanal |
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Description | xi-3-(4-Isopropylphenyl)-2-methylpropanal, also known as cyclamen aldehyde, 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 xi-3-(4-Isopropylphenyl)-2-methylpropanal. |
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Structure | CC(CC1=CC=C(C=C1)C(C)C)C=O InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3 |
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Synonyms | Value | Source |
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Cyclamen aldehyde | MeSH |
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Chemical Formula | C13H18O |
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Average Molecular Weight | 190.2814 |
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Monoisotopic Molecular Weight | 190.135765198 |
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IUPAC Name | 2-methyl-3-[4-(propan-2-yl)phenyl]propanal |
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Traditional Name | cyclamen aldehyde |
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CAS Registry Number | Not Available |
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SMILES | CC(CC1=CC=C(C=C1)C(C)C)C=O |
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InChI Identifier | InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3 |
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InChI Key | ZFNVDHOSLNRHNN-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 | - Monocyclic monoterpenoid
- Aromatic monoterpenoid
- P-cymene
- Phenylpropane
- Cumene
- Benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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Physiological effect | Not Available |
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Disposition | |
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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 | 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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Experimental GC-MS | GC-MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal EI-B (Non-derivatized) | splash10-00lu-4900000000-390e75a8bec4be806299 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal EI-B (Non-derivatized) | splash10-00lu-4900000000-390e75a8bec4be806299 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal GC-MS (Non-derivatized) - 70eV, Positive | splash10-00pi-2900000000-1a7677de18e78dfd693a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 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 - xi-3-(4-Isopropylphenyl)-2-methylpropanal 10V, Positive-QTOF | splash10-0006-0900000000-5b306ae3d9a482f935cf | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 20V, Positive-QTOF | splash10-006x-4900000000-2c349ef25de5c0b6360a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 40V, Positive-QTOF | splash10-066u-5900000000-e31de6df4039bd6dc169 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 10V, Negative-QTOF | splash10-000i-0900000000-592b63ad33b91db00f88 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 20V, Negative-QTOF | splash10-000i-0900000000-2500e41633dd58257214 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 40V, Negative-QTOF | splash10-0a4i-9400000000-a2335bb1ea1764191186 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 10V, Negative-QTOF | splash10-000i-0900000000-f771741f9c23be51c7b0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 20V, Negative-QTOF | splash10-01q9-0900000000-54d1a5dbf8dacbb8508a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 40V, Negative-QTOF | splash10-014i-2900000000-f16d1de65a20f0e83e79 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 10V, Positive-QTOF | splash10-006x-5900000000-6532547e1a7feee5d05f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 20V, Positive-QTOF | splash10-00kf-6900000000-7667bdba826c36e06197 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 40V, Positive-QTOF | splash10-00kf-9700000000-18ede5ce6a708bfc930e | 2021-09-23 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX 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 | FDB019240 |
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KNApSAcK ID | C00055787 |
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Chemspider ID | 451801 |
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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 | 517827 |
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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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