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 21:12:43 UTC |
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Update Date | 2022-03-07 02:54:48 UTC |
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HMDB ID | HMDB0036148 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Furoeremophilone 1 |
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Description | Furoeremophilone 1 belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Based on a literature review a small amount of articles have been published on Furoeremophilone 1. |
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Structure | CC1CCC(=O)C2CC3=C(CC12C)C(C)=CO3 InChI=1S/C15H20O2/c1-9-8-17-14-6-12-13(16)5-4-10(2)15(12,3)7-11(9)14/h8,10,12H,4-7H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O2 |
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Average Molecular Weight | 232.3181 |
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Monoisotopic Molecular Weight | 232.146329884 |
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IUPAC Name | 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-8-one |
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Traditional Name | 3,4a,5-trimethyl-4H,5H,6H,7H,8aH,9H-naphtho[2,3-b]furan-8-one |
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CAS Registry Number | 52061-43-5 |
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SMILES | CC1CCC(=O)C2CC3=C(CC12C)C(C)=CO3 |
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InChI Identifier | InChI=1S/C15H20O2/c1-9-8-17-14-6-12-13(16)5-4-10(2)15(12,3)7-11(9)14/h8,10,12H,4-7H2,1-3H3 |
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InChI Key | MHEQQQWHNMVBFL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. |
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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 | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Furoeremophilane sesquiterpenoid
- Naphthofuran
- Benzofuran
- Heteroaromatic compound
- Furan
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | Solid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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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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Furoeremophilone 1,1TMS,isomer #1 | CC1=COC2=C1CC1(C)C(=C(O[Si](C)(C)C)CCC1C)C2 | 2081.8 | Semi standard non polar | 33892256 | Furoeremophilone 1,1TMS,isomer #1 | CC1=COC2=C1CC1(C)C(=C(O[Si](C)(C)C)CCC1C)C2 | 1991.8 | Standard non polar | 33892256 | Furoeremophilone 1,1TMS,isomer #2 | CC1=COC2=C1CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C2 | 2058.7 | Semi standard non polar | 33892256 | Furoeremophilone 1,1TMS,isomer #2 | CC1=COC2=C1CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C2 | 1926.3 | Standard non polar | 33892256 | Furoeremophilone 1,1TBDMS,isomer #1 | CC1=COC2=C1CC1(C)C(=C(O[Si](C)(C)C(C)(C)C)CCC1C)C2 | 2310.6 | Semi standard non polar | 33892256 | Furoeremophilone 1,1TBDMS,isomer #1 | CC1=COC2=C1CC1(C)C(=C(O[Si](C)(C)C(C)(C)C)CCC1C)C2 | 2251.6 | Standard non polar | 33892256 | Furoeremophilone 1,1TBDMS,isomer #2 | CC1=COC2=C1CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C2 | 2318.4 | Semi standard non polar | 33892256 | Furoeremophilone 1,1TBDMS,isomer #2 | CC1=COC2=C1CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C2 | 2118.4 | Standard non polar | 33892256 |
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Spectra |
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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 - Furoeremophilone 1 GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fb9-4940000000-ede8c606d6c11b74e691 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Furoeremophilone 1 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 - Furoeremophilone 1 10V, Positive-QTOF | splash10-001i-0190000000-6eff008932f1a136fbc0 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furoeremophilone 1 20V, Positive-QTOF | splash10-0kur-3960000000-f19a2226b5d4c62b79c1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furoeremophilone 1 40V, Positive-QTOF | splash10-0ktf-9200000000-9651be76f255a3000ce7 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furoeremophilone 1 10V, Negative-QTOF | splash10-001i-0090000000-99d52d8d44d77d9978f0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furoeremophilone 1 20V, Negative-QTOF | splash10-001i-0190000000-9d51749163d3c8081ab1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furoeremophilone 1 40V, Negative-QTOF | splash10-0f76-3940000000-8dfff351012cb3da6abe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furoeremophilone 1 10V, Positive-QTOF | splash10-001i-0090000000-28de1d95e94e9d3723d6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furoeremophilone 1 20V, Positive-QTOF | splash10-001j-2960000000-11ab27bf949512008dc1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furoeremophilone 1 40V, Positive-QTOF | splash10-00kb-7910000000-d8a88e53c34decfdc48a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furoeremophilone 1 10V, Negative-QTOF | splash10-001i-0090000000-403b175a8d75af9b9dc4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furoeremophilone 1 20V, Negative-QTOF | splash10-001i-0090000000-403b175a8d75af9b9dc4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furoeremophilone 1 40V, Negative-QTOF | splash10-004r-0970000000-729779e2bc7c5878e531 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB014999 |
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KNApSAcK ID | C00017374 |
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Chemspider ID | 4359439 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 5187560 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1853761 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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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