Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 19:54:15 UTC |
---|
Update Date | 2023-02-21 17:24:30 UTC |
---|
HMDB ID | HMDB0034969 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (-)-Carvomenthone |
---|
Description | (-)-Carvomenthone 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 (-)-Carvomenthone. |
---|
Structure | CC(C)[C@H]1CC[C@H](C)C(=O)C1 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C10H18O |
---|
Average Molecular Weight | 154.2493 |
---|
Monoisotopic Molecular Weight | 154.135765198 |
---|
IUPAC Name | (2S,5S)-2-methyl-5-(propan-2-yl)cyclohexan-1-one |
---|
Traditional Name | (2S,5S)-5-isopropyl-2-methylcyclohexan-1-one |
---|
CAS Registry Number | 13163-73-0 |
---|
SMILES | CC(C)[C@H]1CC[C@H](C)C(=O)C1 |
---|
InChI Identifier | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1 |
---|
InChI Key | GCRTVIUGJCJVDD-IUCAKERBSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Monoterpenoids |
---|
Direct Parent | Menthane monoterpenoids |
---|
Alternative Parents | |
---|
Substituents | - P-menthane monoterpenoid
- Monocyclic monoterpenoid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Liquid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 257.3 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
(-)-Carvomenthone,1TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C[C@@H](C(C)C)CC1 | 1365.5 | Semi standard non polar | 33892256 | (-)-Carvomenthone,1TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C[C@@H](C(C)C)CC1 | 1381.5 | Standard non polar | 33892256 | (-)-Carvomenthone,1TMS,isomer #2 | CC(C)[C@@H]1C=C(O[Si](C)(C)C)[C@@H](C)CC1 | 1292.4 | Semi standard non polar | 33892256 | (-)-Carvomenthone,1TMS,isomer #2 | CC(C)[C@@H]1C=C(O[Si](C)(C)C)[C@@H](C)CC1 | 1363.9 | Standard non polar | 33892256 | (-)-Carvomenthone,1TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)CC1 | 1620.0 | Semi standard non polar | 33892256 | (-)-Carvomenthone,1TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)CC1 | 1582.8 | Standard non polar | 33892256 | (-)-Carvomenthone,1TBDMS,isomer #2 | CC(C)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H](C)CC1 | 1529.3 | Semi standard non polar | 33892256 | (-)-Carvomenthone,1TBDMS,isomer #2 | CC(C)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H](C)CC1 | 1539.7 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Carvomenthone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-1e1c93cc73116346dcfa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Carvomenthone 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Carvomenthone 10V, Positive-QTOF | splash10-0a4i-1900000000-7cd16dc466f9342a22d7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Carvomenthone 20V, Positive-QTOF | splash10-0a4i-9500000000-1438fc95902a67b7082d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Carvomenthone 40V, Positive-QTOF | splash10-0pvi-9000000000-cb2ec1adc91701b54cea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Carvomenthone 10V, Negative-QTOF | splash10-0udi-0900000000-db7ca5fdea500963ea0a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Carvomenthone 20V, Negative-QTOF | splash10-0udi-0900000000-75a7db5e3b095d287e44 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Carvomenthone 40V, Negative-QTOF | splash10-0ktu-9400000000-54f873134c8f9d04e764 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Carvomenthone 10V, Negative-QTOF | splash10-0udi-0900000000-d2363ae8d4dbdcccda80 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Carvomenthone 20V, Negative-QTOF | splash10-0udi-0900000000-433585deb308bde860f4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Carvomenthone 40V, Negative-QTOF | splash10-0k96-9500000000-9def2f8029cefc0a80eb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Carvomenthone 10V, Positive-QTOF | splash10-052r-6900000000-e25e449b1958c315ba4d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Carvomenthone 20V, Positive-QTOF | splash10-0a5a-9200000000-5e734e658c2b9f7a1342 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Carvomenthone 40V, Positive-QTOF | splash10-000x-9000000000-2aa2543e8da40b986fb8 | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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 |
|
---|
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.
|
---|