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 22:38:06 UTC |
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Update Date | 2023-02-21 17:25:50 UTC |
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HMDB ID | HMDB0037389 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (R)-2-Acetoxy-p-mentha-1,8-diene |
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Description | (R)-2-Acetoxy-p-mentha-1,8-diene belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on (R)-2-Acetoxy-p-mentha-1,8-diene. |
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Structure | CC(=C)C1CCC(C)=C(C1)OC(C)=O InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h11H,1,5-7H2,2-4H3 |
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Synonyms | Value | Source |
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2-Methyl-5-(prop-1-en-2-yl)cyclohex-1-en-1-yl acetic acid | HMDB |
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Chemical Formula | C12H18O2 |
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Average Molecular Weight | 194.2701 |
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Monoisotopic Molecular Weight | 194.13067982 |
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IUPAC Name | 2-methyl-5-(prop-1-en-2-yl)cyclohex-1-en-1-yl acetate |
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Traditional Name | 2-methyl-5-(prop-1-en-2-yl)cyclohex-1-en-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)C1CCC(C)=C(C1)OC(C)=O |
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InChI Identifier | InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h11H,1,5-7H2,2-4H3 |
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InChI Key | JHXHCWZOYQCWJN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
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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 | Menthane monoterpenoids |
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Alternative Parents | |
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Substituents | - P-menthane monoterpenoid
- Monocyclic monoterpenoid
- Enol ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic 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 | |
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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 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 - (R)-2-Acetoxy-p-mentha-1,8-diene GC-MS (Non-derivatized) - 70eV, Positive | splash10-053u-9400000000-aae4013b3981a7500b36 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-2-Acetoxy-p-mentha-1,8-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 - (R)-2-Acetoxy-p-mentha-1,8-diene 10V, Positive-QTOF | splash10-0002-1900000000-33bcce3520f6b7494733 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Acetoxy-p-mentha-1,8-diene 20V, Positive-QTOF | splash10-0f7a-4900000000-a757e3cd5302438dfc70 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Acetoxy-p-mentha-1,8-diene 40V, Positive-QTOF | splash10-0gbc-9200000000-7eb1837fc1c72f449717 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Acetoxy-p-mentha-1,8-diene 10V, Negative-QTOF | splash10-0f6x-1900000000-561228105edcf05aea7b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Acetoxy-p-mentha-1,8-diene 20V, Negative-QTOF | splash10-0udl-2900000000-a46c066d932151b48638 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Acetoxy-p-mentha-1,8-diene 40V, Negative-QTOF | splash10-0zg3-7900000000-2f57823834729892ee91 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Acetoxy-p-mentha-1,8-diene 10V, Positive-QTOF | splash10-0002-0900000000-b731614db2b6805d8bfd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Acetoxy-p-mentha-1,8-diene 20V, Positive-QTOF | splash10-0w2c-6900000000-92cdd228506ff3357aff | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Acetoxy-p-mentha-1,8-diene 40V, Positive-QTOF | splash10-00kf-9100000000-e92765cd5a2adc074586 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Acetoxy-p-mentha-1,8-diene 10V, Negative-QTOF | splash10-0f6x-1900000000-5d90d4d7a1691712b409 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Acetoxy-p-mentha-1,8-diene 20V, Negative-QTOF | splash10-0a4i-8900000000-aa5dee38ce9ad4ea2f58 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Acetoxy-p-mentha-1,8-diene 40V, Negative-QTOF | splash10-0a4l-9300000000-6c2349444389e4aa4e90 | 2021-09-22 | 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 | FDB016431 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35014404 |
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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 | 101413597 |
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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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