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 19:52:14 UTC |
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Update Date | 2022-03-07 02:54:17 UTC |
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HMDB ID | HMDB0034939 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | alpha-Santalene |
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Description | alpha-Santalene, also known as α-santalene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. alpha-Santalene is possibly neutral. |
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Structure | CC(C)=CCCC1(C)C2CC3C(C2)C13C InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3 |
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Synonyms | Value | Source |
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a-Santalene | Generator | Α-santalene | Generator | (-)-alpha -Santalene | HMDB | alpha -Santalene | HMDB | Hexaphenyl-cyclotrisiloxane | HMDB | Santalen | HMDB | Santalene | HMDB | beta-Santalene | MeSH | alpha-Santalene | MeSH |
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Chemical Formula | C15H24 |
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Average Molecular Weight | 204.3511 |
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Monoisotopic Molecular Weight | 204.187800768 |
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IUPAC Name | 1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.0²,⁶]heptane |
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Traditional Name | 1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.0²,⁶]heptane |
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CAS Registry Number | 512-61-8 |
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SMILES | CC(C)=CCCC1(C)C2CC3C(C2)C13C |
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InChI Identifier | InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3 |
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InChI Key | KWFJIXPIFLVMPM-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 | - Santalane sesquiterpenoid
- Sesquiterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - alpha-Santalene EI-B (Non-derivatized) | splash10-0006-9300000000-ff99a56466c488e3c3f8 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - alpha-Santalene EI-B (Non-derivatized) | splash10-0006-9300000000-ff99a56466c488e3c3f8 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Santalene GC-MS (Non-derivatized) - 70eV, Positive | splash10-00s6-7900000000-f2d64f042b60974495a8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Santalene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Santalene 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 - alpha-Santalene 10V, Positive-QTOF | splash10-0a4i-0390000000-00bafd946213a0c92f7f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santalene 20V, Positive-QTOF | splash10-0aor-3950000000-45641f6d606543b11674 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santalene 40V, Positive-QTOF | splash10-015a-4900000000-8465850e4820629ed732 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santalene 10V, Negative-QTOF | splash10-0udi-0090000000-d804e5518293ca5295c5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santalene 20V, Negative-QTOF | splash10-0udi-0090000000-994a93acf3125963c6ea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santalene 40V, Negative-QTOF | splash10-0fy9-3910000000-877a77a8d939397d772a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santalene 10V, Positive-QTOF | splash10-0a4i-0940000000-1ae175f6b8cc7ba32547 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santalene 20V, Positive-QTOF | splash10-0ac3-8910000000-bb74ca49372cd2016227 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santalene 40V, Positive-QTOF | splash10-0159-9000000000-4e9d619ae85826246e98 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santalene 10V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santalene 20V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santalene 40V, Negative-QTOF | splash10-0udi-0590000000-6fcaa228a762c51cb084 | 2021-09-24 | 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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