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 22:14:21 UTC |
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Update Date | 2023-02-21 17:25:31 UTC |
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HMDB ID | HMDB0036996 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | beta-Terpineol |
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Description | beta-Terpineol is found in cardamom. beta-Terpineol is a flavouring ingredient.Terpineol is a naturally occurring monoterpene alcohol that has been isolated from a variety of sources such as cajuput oil, pine oil, and petitgrain oil. There are three isomers, alpha-, beta-, and gamma-terpineol, the last two differing only by the location of the double bond. Terpineol is usually a mixture of these isomers with alpha-terpineol as the major constituent. (Wikipedia). |
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Structure | CC(=C)[C@H]1CC[C@](C)(O)CC1 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3/t9-,10- |
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Synonyms | Value | Source |
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b-Terpineol | Generator | Β-terpineol | Generator | (Z)-beta-Terpineol | HMDB | cis-beta-Tterpineol | HMDB | cis-P-Menth-8-en-1-ol | HMDB | cis-b-Terpineol | Generator | cis-β-Terpineol | Generator | (Z)-β-Terpineol | PhytoBank | cis-beta-Terpineol | PhytoBank | trans-1-Methyl-4-(1-methylethenyl)cyclohexanol | PhytoBank | 1-Methyl-4-(1-methylethenyl)cyclohexanol | PhytoBank | 4-(1-Methylethenyl)-1-methyl-cyclohexanol | PhytoBank | beta-Terpineol | PhytoBank | p-Menth-8-en-1-ol | PhytoBank |
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Chemical Formula | C10H18O |
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Average Molecular Weight | 154.2493 |
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Monoisotopic Molecular Weight | 154.135765198 |
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IUPAC Name | (1r,4r)-1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol |
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Traditional Name | (1r,4r)-1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol |
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CAS Registry Number | 7299-40-3 |
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SMILES | CC(=C)[C@H]1CC[C@](C)(O)CC1 |
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InChI Identifier | InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3/t9-,10- |
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InChI Key | RUJPNZNXGCHGID-MGCOHNPYSA-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
- Cyclohexanol
- Tertiary alcohol
- Cyclic alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 32.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 2.2 mg/mL at 15 °C | 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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - beta-Terpineol GC-MS (Non-derivatized) - 70eV, Positive | splash10-001c-9300000000-cb9314ca71a7307b2c55 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta-Terpineol GC-MS (1 TMS) - 70eV, Positive | splash10-01z3-9320000000-478884b67a441baf9067 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta-Terpineol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta-Terpineol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta-Terpineol 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 - beta-Terpineol 10V, Positive-QTOF | splash10-052r-0900000000-8f61d15cae2b1971e796 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Terpineol 20V, Positive-QTOF | splash10-052r-5900000000-63fbe763a78c74d44537 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Terpineol 40V, Positive-QTOF | splash10-0gb9-9200000000-9006b2c831fe571b547a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Terpineol 10V, Negative-QTOF | splash10-0udi-0900000000-91c87400dabeb77f0a21 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Terpineol 20V, Negative-QTOF | splash10-0udi-0900000000-95e141cc29b1b6d974b8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Terpineol 40V, Negative-QTOF | splash10-000i-4900000000-6dffdc4ebd36173815b7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Terpineol 10V, Positive-QTOF | splash10-0002-9500000000-ce50651b2b6083810ed7 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Terpineol 20V, Positive-QTOF | splash10-001m-9000000000-40bbc7e16404054f6d4e | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Terpineol 40V, Positive-QTOF | splash10-017i-9000000000-db5badedfb2173d0077e | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Terpineol 10V, Negative-QTOF | splash10-0udi-0900000000-d2363ae8d4dbdcccda80 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Terpineol 20V, Negative-QTOF | splash10-0udi-0900000000-4d86d4f9d013d581f189 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Terpineol 40V, Negative-QTOF | splash10-0lki-9400000000-503d64b6a0283515c4e3 | 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+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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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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