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 17:53:38 UTC |
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Update Date | 2022-03-07 02:53:35 UTC |
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HMDB ID | HMDB0033083 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (4S)-Dihydrocurcumenone |
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Description | (4S)-Dihydrocurcumenone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on (4S)-Dihydrocurcumenone. |
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Structure | CC(O)CCC1C2CC(=C(C)C)C(=O)CC12C InChI=1S/C15H24O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h10,12-13,16H,5-8H2,1-4H3 |
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Synonyms | Value | Source |
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4S-Dihydrocurcumenone | HMDB |
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Chemical Formula | C15H24O2 |
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Average Molecular Weight | 236.3499 |
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Monoisotopic Molecular Weight | 236.177630012 |
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IUPAC Name | 7-(3-hydroxybutyl)-1-methyl-4-(propan-2-ylidene)bicyclo[4.1.0]heptan-3-one |
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Traditional Name | 7-(3-hydroxybutyl)-1-methyl-4-(propan-2-ylidene)bicyclo[4.1.0]heptan-3-one |
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CAS Registry Number | Not Available |
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SMILES | CC(O)CCC1C2CC(=C(C)C)C(=O)CC12C |
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InChI Identifier | InChI=1S/C15H24O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h10,12-13,16H,5-8H2,1-4H3 |
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InChI Key | OQZCUYXRSFWCJU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Carabrane sesquiterpenoid
- Sesquiterpenoid
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(4S)-Dihydrocurcumenone,1TMS,isomer #1 | CC(C)=C1CC2C(CCC(C)O[Si](C)(C)C)C2(C)CC1=O | 2021.5 | Semi standard non polar | 33892256 | (4S)-Dihydrocurcumenone,1TMS,isomer #2 | CC(C)=C1CC2C(CCC(C)O)C2(C)C=C1O[Si](C)(C)C | 1925.0 | Semi standard non polar | 33892256 | (4S)-Dihydrocurcumenone,2TMS,isomer #1 | CC(C)=C1CC2C(CCC(C)O[Si](C)(C)C)C2(C)C=C1O[Si](C)(C)C | 1956.5 | Semi standard non polar | 33892256 | (4S)-Dihydrocurcumenone,2TMS,isomer #1 | CC(C)=C1CC2C(CCC(C)O[Si](C)(C)C)C2(C)C=C1O[Si](C)(C)C | 2064.4 | Standard non polar | 33892256 | (4S)-Dihydrocurcumenone,1TBDMS,isomer #1 | CC(C)=C1CC2C(CCC(C)O[Si](C)(C)C(C)(C)C)C2(C)CC1=O | 2273.7 | Semi standard non polar | 33892256 | (4S)-Dihydrocurcumenone,1TBDMS,isomer #2 | CC(C)=C1CC2C(CCC(C)O)C2(C)C=C1O[Si](C)(C)C(C)(C)C | 2155.5 | Semi standard non polar | 33892256 | (4S)-Dihydrocurcumenone,2TBDMS,isomer #1 | CC(C)=C1CC2C(CCC(C)O[Si](C)(C)C(C)(C)C)C2(C)C=C1O[Si](C)(C)C(C)(C)C | 2403.1 | Semi standard non polar | 33892256 | (4S)-Dihydrocurcumenone,2TBDMS,isomer #1 | CC(C)=C1CC2C(CCC(C)O[Si](C)(C)C(C)(C)C)C2(C)C=C1O[Si](C)(C)C(C)(C)C | 2447.5 | Standard non polar | 33892256 |
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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 - (4S)-Dihydrocurcumenone GC-MS (Non-derivatized) - 70eV, Positive | splash10-00r2-6940000000-96f823f6966fb71168f9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4S)-Dihydrocurcumenone GC-MS (1 TMS) - 70eV, Positive | splash10-00kp-8970000000-8fa7792d436d8f6a2892 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4S)-Dihydrocurcumenone 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 - (4S)-Dihydrocurcumenone 10V, Positive-QTOF | splash10-014i-0190000000-0ace64eaaed598ea9b68 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4S)-Dihydrocurcumenone 20V, Positive-QTOF | splash10-016r-4960000000-1ad669587b5d57450d28 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4S)-Dihydrocurcumenone 40V, Positive-QTOF | splash10-0gbi-6910000000-f9d7aa91ce48d90e4658 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4S)-Dihydrocurcumenone 10V, Negative-QTOF | splash10-000i-0190000000-525a62becfe5397bef3a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4S)-Dihydrocurcumenone 20V, Negative-QTOF | splash10-00kr-1390000000-7253087b55179217fa43 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4S)-Dihydrocurcumenone 40V, Negative-QTOF | splash10-0ar3-7960000000-539a0d467d15cc3013b1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4S)-Dihydrocurcumenone 10V, Negative-QTOF | splash10-000i-0090000000-c0031dc201eac6b6350a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4S)-Dihydrocurcumenone 20V, Negative-QTOF | splash10-000i-0090000000-6249a7cf55e6136bb53e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4S)-Dihydrocurcumenone 40V, Negative-QTOF | splash10-00b9-0920000000-0c0393d2d780a2de5c56 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4S)-Dihydrocurcumenone 10V, Positive-QTOF | splash10-014r-1590000000-1d1c72c8b4dd8deed7b2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4S)-Dihydrocurcumenone 20V, Positive-QTOF | splash10-0cdu-4910000000-83b7567a6cdea4ce9fc9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4S)-Dihydrocurcumenone 40V, Positive-QTOF | splash10-05mo-9300000000-cb62af6225d6acbe62b0 | 2021-09-25 | Wishart 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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