Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 01:33:20 UTC |
---|
Update Date | 2022-03-07 02:56:25 UTC |
---|
HMDB ID | HMDB0040004 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Menthone 1,3-glyceryl ketal |
---|
Description | Menthone 1,3-glyceryl ketal 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 Menthone 1,3-glyceryl ketal. |
---|
Structure | CC(C)C1CCC(C)CC11OCC(O)CO1 InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-7-11(14)8-16-13/h9-12,14H,4-8H2,1-3H3 |
---|
Synonyms | Value | Source |
---|
10-Methyl-7-(1-methylethyl)-1,5-dioxaspiro[5.5]undecan-3-ol, 9ci | HMDB | 3-Hydroxy-7-isopropyl-10-methyl-1,5-dioxaspiro[5.5]undecane | HMDB |
|
---|
Chemical Formula | C13H24O3 |
---|
Average Molecular Weight | 228.3279 |
---|
Monoisotopic Molecular Weight | 228.172544634 |
---|
IUPAC Name | 10-methyl-7-(propan-2-yl)-1,5-dioxaspiro[5.5]undecan-3-ol |
---|
Traditional Name | 7-isopropyl-10-methyl-1,5-dioxaspiro[5.5]undecan-3-ol |
---|
CAS Registry Number | 63187-41-7 |
---|
SMILES | CC(C)C1CCC(C)CC11OCC(O)CO1 |
---|
InChI Identifier | InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-7-11(14)8-16-13/h9-12,14H,4-8H2,1-3H3 |
---|
InChI Key | GECFTYLLVUKXOY-UHFFFAOYSA-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
- Ketal
- Meta-dioxane
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Menthone 1,3-glyceryl ketal GC-MS (Non-derivatized) - 70eV, Positive | splash10-08fu-9620000000-caed0fc5b0e4fcc820e5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Menthone 1,3-glyceryl ketal GC-MS (1 TMS) - 70eV, Positive | splash10-0a4r-9230000000-a263547558cdaef01542 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Menthone 1,3-glyceryl ketal 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 - Menthone 1,3-glyceryl ketal 10V, Positive-QTOF | splash10-004i-3290000000-442dec70c86d9a87b7c6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menthone 1,3-glyceryl ketal 20V, Positive-QTOF | splash10-0a4i-9520000000-fc91245d5857abca202f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menthone 1,3-glyceryl ketal 40V, Positive-QTOF | splash10-0a4i-9000000000-60de314657730bb336c5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menthone 1,3-glyceryl ketal 10V, Negative-QTOF | splash10-004i-0090000000-d23e04e47ef307a3a273 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menthone 1,3-glyceryl ketal 20V, Negative-QTOF | splash10-0fvi-2950000000-502abcf9a6e25b6f3956 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menthone 1,3-glyceryl ketal 40V, Negative-QTOF | splash10-0006-9200000000-cb066057c5404d53c416 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menthone 1,3-glyceryl ketal 10V, Negative-QTOF | splash10-004i-0090000000-873da861442811ae04b2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menthone 1,3-glyceryl ketal 20V, Negative-QTOF | splash10-004i-0490000000-085a60de5bd4ec496269 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menthone 1,3-glyceryl ketal 40V, Negative-QTOF | splash10-0udr-2920000000-553990ee9a3de146ce03 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menthone 1,3-glyceryl ketal 10V, Positive-QTOF | splash10-004i-0090000000-5c5b98aa6ef66ef107c0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menthone 1,3-glyceryl ketal 20V, Positive-QTOF | splash10-0aor-9200000000-116f475d848da5541c98 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menthone 1,3-glyceryl ketal 40V, Positive-QTOF | splash10-052f-9200000000-2e4eec9f5c83cac956e2 | 2021-09-23 | Wishart 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.
|
---|