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 23:49:59 UTC |
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Update Date | 2022-03-07 02:55:48 UTC |
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HMDB ID | HMDB0038512 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Bisacurol |
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Description | Bisacurol 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 Bisacurol. |
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Structure | CC(CC(O)C=C(C)C)C1CCC(=C)C=C1 InChI=1S/C15H24O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-16H,3,6,8,10H2,1-2,4H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H24O |
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Average Molecular Weight | 220.3505 |
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Monoisotopic Molecular Weight | 220.18271539 |
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IUPAC Name | 2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-2-en-4-ol |
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Traditional Name | 2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-2-en-4-ol |
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CAS Registry Number | 120681-80-3 |
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SMILES | CC(CC(O)C=C(C)C)C1CCC(=C)C=C1 |
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InChI Identifier | InChI=1S/C15H24O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-16H,3,6,8,10H2,1-2,4H3 |
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InChI Key | KRPZTCZJBVPGEM-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 | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 IndicesUnderivatizedDerivatized |
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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 - Bisacurol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9310000000-14ac8523ea62cb1fd927 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisacurol GC-MS (1 TMS) - 70eV, Positive | splash10-05bf-9430000000-1fe445fd2f387ff4b2be | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisacurol 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 - Bisacurol 10V, Positive-QTOF | splash10-0uk9-1290000000-83bc8533df27c70239d4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisacurol 20V, Positive-QTOF | splash10-0fy9-5930000000-13cedbb1c40b89c5229e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisacurol 40V, Positive-QTOF | splash10-1009-9400000000-22f29b82c74eb86497eb | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisacurol 10V, Negative-QTOF | splash10-014i-0090000000-600e96f96fbf5b082421 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisacurol 20V, Negative-QTOF | splash10-014i-3490000000-19c7c0d67aa8f047b1d0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisacurol 40V, Negative-QTOF | splash10-0a4r-9810000000-1ea182b4011b0859fe82 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisacurol 10V, Negative-QTOF | splash10-014i-0090000000-4af4c4ee1c4acef7e18b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisacurol 20V, Negative-QTOF | splash10-014r-1970000000-09f41053640eaed0fdac | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisacurol 40V, Negative-QTOF | splash10-014l-8930000000-8f3a1bd511f61cb6386a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisacurol 10V, Positive-QTOF | splash10-00di-4910000000-e6165295084add13e1c9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisacurol 20V, Positive-QTOF | splash10-0a4l-9800000000-863378816ea2b0084a69 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisacurol 40V, Positive-QTOF | splash10-0006-9100000000-d07386e27fbf23c2ad90 | 2021-09-22 | 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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