Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 20:23:14 UTC |
---|
Update Date | 2022-03-07 02:54:29 UTC |
---|
HMDB ID | HMDB0035407 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Dehydrocurdione |
---|
Description | Dehydrocurdione belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Based on a literature review a small amount of articles have been published on Dehydrocurdione. |
---|
Structure | CC1CC\C=C(C)/CC(=O)C(CC1=O)=C(C)C InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3/b11-6- |
---|
Synonyms | Value | Source |
---|
1(10),7(11)-Germacradiene-5,8-dione | HMDB | Dehydrocurdione | MeSH |
|
---|
Chemical Formula | C15H22O2 |
---|
Average Molecular Weight | 234.334 |
---|
Monoisotopic Molecular Weight | 234.161979948 |
---|
IUPAC Name | (6Z)-6,10-dimethyl-3-(propan-2-ylidene)cyclodec-6-ene-1,4-dione |
---|
Traditional Name | (6Z)-6,10-dimethyl-3-(propan-2-ylidene)cyclodec-6-ene-1,4-dione |
---|
CAS Registry Number | 38230-32-9 |
---|
SMILES | CC1CC\C=C(C)/CC(=O)C(CC1=O)=C(C)C |
---|
InChI Identifier | InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3/b11-6- |
---|
InChI Key | ZYPUZCWWTYIGFV-WDZFZDKYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Germacrane sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Germacrane sesquiterpenoid
- 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 | Not Available |
---|
Experimental Molecular Properties | |
---|
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 |
---|
Dehydrocurdione,1TMS,isomer #1 | CC(C)=C1CC(O[Si](C)(C)C)=C(C)CC/C=C(/C)CC1=O | 2026.9 | Semi standard non polar | 33892256 | Dehydrocurdione,1TMS,isomer #1 | CC(C)=C1CC(O[Si](C)(C)C)=C(C)CC/C=C(/C)CC1=O | 1899.1 | Standard non polar | 33892256 | Dehydrocurdione,1TMS,isomer #2 | CC(C)=C1CC(=O)C(C)CC/C=C(/C)C=C1O[Si](C)(C)C | 2064.3 | Semi standard non polar | 33892256 | Dehydrocurdione,1TMS,isomer #2 | CC(C)=C1CC(=O)C(C)CC/C=C(/C)C=C1O[Si](C)(C)C | 1953.0 | Standard non polar | 33892256 | Dehydrocurdione,1TMS,isomer #3 | CC(C)=C1C=C(O[Si](C)(C)C)C(C)CC/C=C(/C)CC1=O | 1984.9 | Semi standard non polar | 33892256 | Dehydrocurdione,1TMS,isomer #3 | CC(C)=C1C=C(O[Si](C)(C)C)C(C)CC/C=C(/C)CC1=O | 1839.6 | Standard non polar | 33892256 | Dehydrocurdione,2TMS,isomer #1 | CC(C)=C1CC(O[Si](C)(C)C)=C(C)CC/C=C(/C)C=C1O[Si](C)(C)C | 2131.5 | Semi standard non polar | 33892256 | Dehydrocurdione,2TMS,isomer #1 | CC(C)=C1CC(O[Si](C)(C)C)=C(C)CC/C=C(/C)C=C1O[Si](C)(C)C | 2145.0 | Standard non polar | 33892256 | Dehydrocurdione,2TMS,isomer #2 | CC(C)=C1C=C(O[Si](C)(C)C)C(C)CC/C=C(/C)C=C1O[Si](C)(C)C | 2112.4 | Semi standard non polar | 33892256 | Dehydrocurdione,2TMS,isomer #2 | CC(C)=C1C=C(O[Si](C)(C)C)C(C)CC/C=C(/C)C=C1O[Si](C)(C)C | 2029.3 | Standard non polar | 33892256 | Dehydrocurdione,1TBDMS,isomer #1 | CC(C)=C1CC(O[Si](C)(C)C(C)(C)C)=C(C)CC/C=C(/C)CC1=O | 2254.8 | Semi standard non polar | 33892256 | Dehydrocurdione,1TBDMS,isomer #1 | CC(C)=C1CC(O[Si](C)(C)C(C)(C)C)=C(C)CC/C=C(/C)CC1=O | 2095.4 | Standard non polar | 33892256 | Dehydrocurdione,1TBDMS,isomer #2 | CC(C)=C1CC(=O)C(C)CC/C=C(/C)C=C1O[Si](C)(C)C(C)(C)C | 2249.3 | Semi standard non polar | 33892256 | Dehydrocurdione,1TBDMS,isomer #2 | CC(C)=C1CC(=O)C(C)CC/C=C(/C)C=C1O[Si](C)(C)C(C)(C)C | 2116.1 | Standard non polar | 33892256 | Dehydrocurdione,1TBDMS,isomer #3 | CC(C)=C1C=C(O[Si](C)(C)C(C)(C)C)C(C)CC/C=C(/C)CC1=O | 2180.8 | Semi standard non polar | 33892256 | Dehydrocurdione,1TBDMS,isomer #3 | CC(C)=C1C=C(O[Si](C)(C)C(C)(C)C)C(C)CC/C=C(/C)CC1=O | 1991.9 | Standard non polar | 33892256 | Dehydrocurdione,2TBDMS,isomer #1 | CC(C)=C1CC(O[Si](C)(C)C(C)(C)C)=C(C)CC/C=C(/C)C=C1O[Si](C)(C)C(C)(C)C | 2539.8 | Semi standard non polar | 33892256 | Dehydrocurdione,2TBDMS,isomer #1 | CC(C)=C1CC(O[Si](C)(C)C(C)(C)C)=C(C)CC/C=C(/C)C=C1O[Si](C)(C)C(C)(C)C | 2389.0 | Standard non polar | 33892256 | Dehydrocurdione,2TBDMS,isomer #2 | CC(C)=C1C=C(O[Si](C)(C)C(C)(C)C)C(C)CC/C=C(/C)C=C1O[Si](C)(C)C(C)(C)C | 2491.4 | Semi standard non polar | 33892256 | Dehydrocurdione,2TBDMS,isomer #2 | CC(C)=C1C=C(O[Si](C)(C)C(C)(C)C)C(C)CC/C=C(/C)C=C1O[Si](C)(C)C(C)(C)C | 2284.7 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Dehydrocurdione GC-MS (Non-derivatized) - 70eV, Positive | splash10-015c-4090000000-4ef97522bb37c0eb6e18 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dehydrocurdione 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 - Dehydrocurdione 10V, Positive-QTOF | splash10-000i-0390000000-6e09a6ad82a71d907197 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrocurdione 20V, Positive-QTOF | splash10-000g-4920000000-6e278fe6cc6bb300821f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrocurdione 40V, Positive-QTOF | splash10-066r-9100000000-1bb98dc28b1712c092e0 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrocurdione 10V, Negative-QTOF | splash10-001i-0090000000-8a95f29aac1afee11c03 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrocurdione 20V, Negative-QTOF | splash10-001i-0690000000-10290d8924079abbfadb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrocurdione 40V, Negative-QTOF | splash10-0aou-9210000000-a70bcdfd6b73137bece5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrocurdione 10V, Positive-QTOF | splash10-000i-0090000000-59d46cf620bc5ba38342 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrocurdione 20V, Positive-QTOF | splash10-00kr-0190000000-f2fcf87caef00c268572 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrocurdione 40V, Positive-QTOF | splash10-0006-7930000000-c2dad1e09104cc9db157 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrocurdione 10V, Negative-QTOF | splash10-001i-0090000000-9087f47ed0ae51229a17 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrocurdione 20V, Negative-QTOF | splash10-001i-0090000000-0367bf4f3d0a9e4bf369 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydrocurdione 40V, Negative-QTOF | splash10-0159-0390000000-1fc008582fccfac798d5 | 2021-09-24 | 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.
|
---|